MOLCODE 100710230 42 43 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 2.4233 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 3.7460 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 4.6703 -0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 4.9340 -1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 4.3784 -3.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 5.2872 -4.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 4.9111 -5.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.7326 -6.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 6.9376 -6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 6.4990 -4.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 7.3180 -5.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 2.9678 -3.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 4.3729 -3.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 3.6459 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 4.3984 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 1.2117 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 2.4153 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -0.9508 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -0.9525 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 1.1822 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 3.9636 -5.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 5.4289 -7.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 7.5844 -7.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 6.8096 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 8.2681 -4.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 2.3655 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 2.4786 -4.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 2.9962 -3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 5.3912 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 3.6545 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 4.0688 -4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 3.0984 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 4.6737 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 3.1175 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 4.5757 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 5.3775 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 3.7278 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 1.2180 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 3.3742 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 1 19 2 0 0 0 0 4 20 2 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > Di-?-cumyl peoxide > 80-43-3 > Test > 3.261201272e-05 > 0.842661 > 0.5238095238 > -13.48719286 > -7.7522 > -10.5421 > 1.261904762 > 6.1163056627608 > 3.85 $$$$ MOLCODE 100710230 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -1.1607 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 1.4244 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 2.2907 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 1.4708 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -2.3949 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.9701 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -2.4000 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 0.3031 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 1.6415 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 1.6413 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -1.2725 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 2.9460 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 2.9438 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 2.4596 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 -3.3366 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -1.8513 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 -3.3593 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 0.4407 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 9 11 2 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > Acenaphthene > 83-32-9 > Test > 0.0005124751248 > 0.709353 > 0.4545454545 > -15.18603182 > -7.6744 > -10.5749 > 1.318181818 > 1.91216864245995 > 2.98 $$$$ MOLCODE 100710230 42 42 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 1.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -1.3488 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 1.2613 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -2.4797 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -1.4774 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 1.6530 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -2.4155 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 -3.7303 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 -2.7233 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 2.5112 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -1.6516 -2.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -2.9938 -0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -3.8499 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 2.7699 3.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -1.5144 -3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -0.7417 -4.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -0.5633 -5.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 0.4676 -4.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 2.0511 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 1.0409 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 -0.5794 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 0.7253 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 2.2156 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -4.6177 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -2.8157 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 3.4867 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 2.0005 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -4.8360 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 1.8117 4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 3.4185 3.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 3.2837 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 -2.5336 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -0.9629 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -1.2978 -4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 0.2566 -4.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -1.5465 -5.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 -0.2503 -6.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 0.1611 -3.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 1.4573 -4.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 0.5902 -5.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > Dibutyl phtalate > 84-74-2 > Test > 5.12122621e-06 > 0.739109 > 0.5238095238 > -13.2993619 > -7.8215 > -10.4792 > 1.30952381 > 5.18940320575849 > 5.29 $$$$ MOLCODE 100710230 25 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -1.2716 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 1.0156 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5407 2.2801 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 1.1938 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 -1.4930 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -2.3097 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 3.4000 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 2.3195 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 -2.7267 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -3.5400 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 3.4249 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 -3.7529 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 2.2875 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 0.3289 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -0.6920 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -2.1642 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 4.2710 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 2.3347 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -2.8907 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -4.3472 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 4.3126 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -4.7263 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > N-Nitrosodiphenylamine > 86-30-6 > Test > 3.021351549e-05 > 0.765235 > 0.4 > -15.891088 > -7.453 > -11.0707 > 1.48 > 5.89435753012203 > 4.48 $$$$ MOLCODE 100710230 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 1.8565 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 1.9294 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 1.2551 2.4539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 3.0992 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 3.1578 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 3.7333 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 0.4803 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 0.5314 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 -1.0851 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 1.4534 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 1.4638 3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 0.2807 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 3.5744 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 3.6694 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 4.7030 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > o-Anisidine > 90-04-0 > Test > 0.0002293923285 > 0.716262 > 0.5 > -14.15111111 > -7.832 > -10.6382 > 1.333333333 > 4.30687321123664 > 3.75 $$$$ MOLCODE 100710230 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 1.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 1.2164 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 2.4681 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 0.0467 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 2.4158 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 3.6562 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 3.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -1.0889 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 0.5045 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 0.4960 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 2.5030 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -0.6937 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 2.3805 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 4.6186 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 4.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 2-Methoxyphenol > 90-05-1 > Test > 0.0001432317732 > 0.830029 > 0.4705882353 > -14.34037059 > -7.7968 > -10.6174 > 1.411764706 > 4.88404535276521 > 4.36 $$$$ MOLCODE 100710230 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -0.5024 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 0.5238 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -1.0335 -2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 -0.4855 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 0.5354 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -1.4723 -3.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 0.0324 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 0.9209 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -0.8828 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 0.9437 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3203 0.0431 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 3 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > Phthalonitrile > 91-15-6 > Test > 2.197678548e-12 > 0.632748 > 0.2857142857 > -17.57987857 > -7.3867 > -11.0859 > 1.642857143 > 12.0460317720421 > 12.5 $$$$ MOLCODE 100710230 32 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 1.2223 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 2.4190 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 2.4220 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -1.2625 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -1.4107 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -2.6147 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -3.6817 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 -3.5413 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -2.3402 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 1.1955 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 2.1059 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 2.0951 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 1.1795 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 0.2720 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 0.2771 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -0.9566 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 1.2310 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 3.3698 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 3.3780 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 -0.5732 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -2.7227 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -4.6308 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -4.3799 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -2.2318 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 2.8261 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 2.8106 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0789 1.1731 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8241 -0.4500 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 -0.4371 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 12 2 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 18 2 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > m-Terphenyl > 92-06-8 > Test > 4.132181261e-06 > 0.637597 > 0.4375 > -15.46728125 > -7.4742 > -11.0687 > 1.34375 > 4.05988292822498 > 4.17 $$$$ MOLCODE 100710230 29 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 1.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 0.1651 -1.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 2.6672 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 1.8492 0.5366 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 1.4710 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 -0.9080 -2.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 3.7899 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 3.5027 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 1.4534 -2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 -0.8587 -3.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 5.1167 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 4.5332 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 0.4288 -3.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 6.1167 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 5.8301 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 2.1918 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 1.8372 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -0.8407 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 -1.8940 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 2.4056 -3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 1.3197 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 -1.1480 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 -1.5425 -4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 5.3429 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 4.3144 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 7.1568 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 6.6490 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 2-(4'-Morpholinodithio)benzothiazole > 95-32-9 > Test > 1.640385531e-05 > 0.696501 > 0.4137931034 > -14.08407586 > -7.7615 > -10.4514 > 1.551724138 > 10.6994579599102 > 3.96 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -1.2108 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 2.7009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 1.1867 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -1.2273 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -0.0287 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 0.5306 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 0.5307 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -1.0417 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 -2.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1711 2.1338 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1146 -2.1872 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3906 -0.0396 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > o-Chlorotoluene > 95-49-8 > Test > 0.0004668088013 > 0.732558 > 0.4666666667 > -13.68454 > -7.751 > -10.5195 > 1.4 > 3.25353792415194 > 2.87 $$$$ MOLCODE 100710230 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -1.2117 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 2.4542 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 1.1667 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 -1.2480 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -0.0542 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 0.5294 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -1.0431 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 0.5163 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 -2.1551 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 3.2238 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 2.4509 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 2.0988 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -2.2120 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3861 -0.0749 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > o-Toluidine > 95-53-4 > Test > 0.000424249504 > 0.734935 > 0.5294117647 > -13.90898235 > -7.8149 > -10.5061 > 1.235294118 > 3.36637103730859 > 2.19 $$$$ MOLCODE 100710230 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 1.4537 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 2.0836 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 2.1328 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 2.4218 2.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5640 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 -0.5317 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 0.5633 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 2.0051 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 0.4185 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 2.0239 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 3.0805 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 1.4726 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 3.5069 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 1.8076 2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > Tetrahydrofurfuryl alcohol > 97-99-4 > Test > 0.002025652834 > 0.844949 > 0.5882352941 > -11.97471176 > -7.8293 > -10.5771 > 1.235294118 > 4.45789149884534 > 4.67 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 1.3327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 -0.4266 -1.2640 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -0.8142 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 -0.4359 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 -1.9419 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -1.1940 2.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -2.6950 2.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -2.3222 3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 0.4585 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 -2.2267 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -0.8992 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -3.5837 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 -2.9189 3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > Benzotrifluoride > 98-08-8 > Test > 7.043780957e-09 > 0.636262 > 0.3333333333 > -15.25646667 > -7.4295 > -11.0803 > 1.8 > 8.84965177124832 > 8.81 $$$$ MOLCODE 100710230 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 1.1995 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 2.4201 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 2.4325 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 4.9012 -0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 3.6886 -0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 3.8467 -0.0116 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 4.1359 2.0610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -1.2728 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -0.9548 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 1.2361 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 1.1906 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 3.3814 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 -1.4919 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -2.1257 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 -1.2078 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 4-Toluenesulfonyl chloride > 98-59-9 > Test > 5.646529608e-06 > 0.729952 > 0.3888888889 > -13.79234444 > -7.6836 > -10.4724 > 1.666666667 > 15.6324877369784 > 8.37 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 1.6509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 -0.7727 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 -0.3872 2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -1.9046 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -1.1285 3.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -2.6425 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 -2.2560 3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -0.4405 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 0.5029 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 -2.2139 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -0.8217 4.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -3.5311 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -2.8397 4.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > alpha,alpha-Dichlorotoluene > 98-87-3 > Test > 5.347997236e-11 > 0.732861 > 0.4 > -13.64629333 > -7.4568 > -10.7537 > 1.6 > 15.7436177922268 > 11.2 $$$$ MOLCODE 100710230 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -1.1876 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 1.2004 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 2.4351 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 -2.4218 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 2.4209 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -0.9479 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 1.2847 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -1.0831 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 1.1799 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 3.3951 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -2.3829 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 -2.6836 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -3.2322 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 3.3640 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > N-Methylaniline > 100-61-8 > Test > 0.0005181582638 > 0.715316 > 0.5294117647 > -13.83747059 > -7.8988 > -10.5067 > 1.235294118 > 3.12564799010365 > 3.06 $$$$ MOLCODE 100710230 21 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 1.3317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 1.3170 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.0859 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 0.9682 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 1.7360 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 1.7779 -1.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -0.6163 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -0.5214 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 0.6662 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 0.3362 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -1.0418 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 2.3546 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 0.5979 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 3.1721 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 1.9465 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -0.1136 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 1.1987 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 0.7191 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 2.5046 -3.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > 4-Ethylmorpholine > 100-74-3 > Test > 0.000996994554 > 0.737213 > 0.619047619 > -11.72368571 > -7.9261 > -10.411 > 1.142857143 > 3.55974841259797 > 5 $$$$ MOLCODE 100710230 29 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -0.7871 -1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 0.3962 1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 1.3548 0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 -0.4458 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 -0.5567 2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 2.5427 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -1.3097 -3.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 0.4840 -2.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -2.0030 1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -0.0496 3.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 3.8445 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 2.3620 0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 -0.5454 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -1.0040 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 0.7868 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 2.0368 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 1.8939 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 -1.6771 -4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -0.6966 -3.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 -2.1775 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -2.5735 2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -2.1750 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -2.3788 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 3.9364 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 3.9220 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 4.6806 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > Triacetin > 102-76-1 > Test > 0.0002512412288 > 0.726022 > 0.4827586207 > -13.43282069 > -7.6821 > -10.4327 > 1.482758621 > 3.42271511255985 > 5.57 $$$$ MOLCODE 100710230 68 67 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -0.7706 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 0.3113 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 1.5517 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -2.2630 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 0.3476 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 1.5269 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 0.6513 -3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 0.1362 -0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 1.6706 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 0.4935 -3.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4038 0.7046 -4.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -0.4712 -5.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 -0.4054 -6.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -1.4680 -5.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 0.4573 -6.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -1.4749 -5.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 -2.6204 -5.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -3.9713 -5.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -2.4234 -5.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -4.2795 -7.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -1.3872 -4.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -5.5874 -7.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -6.7923 -6.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -0.5123 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 0.7742 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 -1.0052 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 2.0492 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 1.8531 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 -0.4952 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 -0.4591 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.7244 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3787 2.5180 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -2.6145 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 -2.5582 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -2.7865 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 2.3592 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 0.5644 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 1.7001 -3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -0.0404 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1539 0.8397 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 2.6380 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 1.6464 -3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 1.2387 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.5254 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5121 0.8643 -4.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 1.6336 -5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -0.4546 -6.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 -1.4404 -5.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -0.4864 -5.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -1.6157 -7.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 -2.5940 -4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 -4.7709 -5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -3.9971 -5.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -2.1313 -6.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 -3.4043 -4.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -4.3225 -6.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -3.4525 -7.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 -1.3021 -4.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 -1.6631 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -0.3838 -4.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -5.6277 -8.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 -5.6196 -7.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 -6.8090 -5.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -6.7838 -6.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -7.7306 -7.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 M END > Bis(2-ethylhexyl) adipate > 103-23-1 > Test > 0.0008055941909 > 0.739186 > 0.6176470588 > -11.71877353 > -7.8184 > -10.38 > 1.132352941 > 3.80714007049041 > 4.76 $$$$ MOLCODE 100710230 77 76 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 -0.9233 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 0.6178 1.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 2.1079 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -0.9764 2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 1.0242 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 3.5370 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 0.9126 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 1.4852 2.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 3.6292 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 2.1373 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 3.3576 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 4.6276 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 5.1914 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 5.9468 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 6.4803 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 7.3390 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 8.4104 2.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 7.2025 3.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 9.2738 3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 10.3284 2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 9.7251 2.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 11.4803 3.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 9.3731 4.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 12.6444 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 8.5784 4.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8239 9.4117 3.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -0.4396 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 0.5612 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -1.0548 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 2.0247 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 1.3339 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -1.9624 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -0.6060 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 1.5454 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 2.1104 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -1.5843 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 0.0490 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -1.4411 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 4.0395 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 4.0971 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -0.0127 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 0.8113 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 3.1164 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 3.1499 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 4.6983 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 2.3418 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 1.9225 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 3.2139 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 3.4495 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 5.3998 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 4.4239 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 5.8867 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 4.3631 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 5.2711 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 6.8022 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 5.6335 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 7.0991 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 9.7367 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 8.6634 4.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 10.7200 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 8.8011 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5852 10.4524 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 11.1203 4.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 11.8247 3.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 8.7706 4.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 10.3130 4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 12.9912 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 13.4965 4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 12.3580 3.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5278 7.7121 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8096 8.1508 5.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9481 10.2794 4.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7555 8.7967 3.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7022 9.8066 2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > Dioctyl azelate > 103-24-2 > Test > 0.0004078043883 > 0.73934 > 0.6233766234 > -11.65053377 > -7.8389 > -10.2792 > 1.116883117 > 3.91465333563191 > 2.2 $$$$ MOLCODE 100710230 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -1.2112 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 1.2158 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -1.2159 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 -0.0001 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 -0.0001 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 2.1660 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -2.1660 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 2.1778 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -2.1779 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 -0.8326 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 0.8332 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > p-Chloroaniline > 106-47-8 > Test > 0.0002502041989 > 0.708451 > 0.4285714286 > -14.57691429 > -7.4478 > -11.0827 > 1.5 > 2.95670627903631 > 1.6 $$$$ MOLCODE 100710230 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -1.2030 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 1.2162 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -1.2121 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 0.0026 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 0.0034 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -0.9262 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 0.0427 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 0.8854 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 2.1589 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -2.1588 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 2.1786 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 -2.1736 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 -0.8248 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 0.8363 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > p-Toluidine > 106-49-0 > Test > 0.000559122923 > 0.733538 > 0.5294117647 > -13.91108235 > -7.7721 > -10.5085 > 1.235294118 > 3.32022597656567 > 1.57 $$$$ MOLCODE 100710230 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -1.2145 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 1.1996 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.2373 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 2.4863 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -0.0088 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 -2.4510 0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 -0.7705 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 0.9972 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 -0.2387 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1611 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -2.1553 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 2.3329 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.9953 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 3.1653 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 -0.0012 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -2.4142 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -3.2377 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 3,5-Dimethylaniline > 108-69-0 > Test > 0.0002460031735 > 0.734409 > 0.55 > -13.515735 > -7.7667 > -10.5091 > 1.2 > 3.64894739158472 > 2.76 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.2059 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 1.2120 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 -1.2014 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 0.0068 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 0.1044 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 -0.9519 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 0.8531 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 2.1614 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -2.1610 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 2.1664 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -2.1534 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 0.0095 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > Toluene > 108-88-3 > Test > 0.0006557810426 > 0.733298 > 0.5333333333 > -13.60262 > -7.7581 > -10.5038 > 1.2 > 2.94150792781298 > 3.56 $$$$ MOLCODE 100710230 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 0.3450 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 2.1010 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 0.4565 -2.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 3.2787 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -0.5384 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 -0.5621 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 -1.0203 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 0.7268 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 1.3489 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 1.9904 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 0.4895 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 1.4843 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > Glutaraldehyde > 111-30-8 > Test > 0.002117092125 > 0.723048 > 0.5333333333 > -12.59888667 > -7.7522 > -10.3917 > 1.333333333 > 3.57133454989168 > 2.59 $$$$ MOLCODE 100710230 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 0.2969 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 1.1252 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 1.9572 -1.5423 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.0083 -1.7884 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 0.7068 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 -1.0577 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 1.9143 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 1.8105 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 -0.3433 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 0.1303 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 0.1850 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 2.0068 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > Bis(2-chloroethyl) ether > 111-44-4 > Test > 0.002019701891 > 0.777796 > 0.5333333333 > -10.71578667 > -7.7784 > -10.5092 > 1.466666667 > 4.00895240092066 > 3.97 $$$$ MOLCODE 100710230 26 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 0.2856 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 1.4059 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -0.9589 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 1.0348 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -1.8698 -2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 -0.5459 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -0.5606 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 0.7689 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -0.9973 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 1.9505 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 1.9595 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 0.9714 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.8254 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 2.4315 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 0.6963 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -1.5215 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -0.6455 -3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 1.0743 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 0.0011 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 1.7403 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 -1.3228 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -2.2652 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 -2.7355 -3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 M END > Octane > 111-65-9 > Test > 0.0021745986 > 0.738655 > 0.6923076923 > -10.61275 > -7.8196 > -10.482 > 0.9615384615 > 3.24357754251706 > 1.66 $$$$ MOLCODE 100710230 36 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 0.3960 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 1.9665 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.4416 -2.4331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 1.4820 2.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.1562 -3.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 0.1144 2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -1.1191 -4.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -0.2076 3.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -1.2133 -5.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 -1.5593 4.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -0.5502 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 0.7081 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -1.0408 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 2.0334 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 1.1894 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 0.3766 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 1.4568 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 1.8788 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 3.0635 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -1.4117 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 2.0980 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -0.1996 -3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 0.8982 -3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 -0.5555 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -0.1209 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.7713 -5.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 -2.1532 -4.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 0.4782 4.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 0.0121 3.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -1.6014 -4.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -0.3102 -5.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 -1.8056 4.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -2.2102 3.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 M END > Tetraethylenepentamine > 112-57-2 > Test > 0.0009349971744 > 0.776825 > 0.6388888889 > -11.80719167 > -7.9223 > -10.3988 > 1.111111111 > 3.73528327147187 > 2.57 $$$$ MOLCODE 100710230 54 53 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 0.5083 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 2.0273 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.4671 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 3.4191 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 1.9559 -2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 4.1269 2.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 3.4705 -2.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 3.5264 3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 4.0351 -2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 3.6584 3.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 5.5490 -2.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 4.5594 3.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 2.6917 2.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 6.1428 -4.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 7.6568 -4.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 8.2149 -4.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 9.7219 -4.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -0.5498 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 -0.5634 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -1.0546 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 0.6061 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 2.0412 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 1.3454 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 0.0307 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 2.0774 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 1.3821 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 1.9501 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 3.3661 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 4.0334 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 1.5836 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 1.5372 -3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 5.2047 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 4.1037 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 3.8942 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 3.7824 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 2.4444 3.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 4.0634 4.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 3.6592 -3.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 3.6533 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 5.9283 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 5.8966 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 2.0331 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 5.7990 -4.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 5.7599 -4.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 8.0372 -4.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 8.0366 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 7.8320 -5.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 7.8494 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 10.1233 -3.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 10.1068 -5.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 10.1129 -4.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 M END > Oleic acid > 112-80-1 > Test > 0.0002980495436 > 0.832813 > 0.6296296296 > -11.63087222 > -7.8477 > -10.4222 > 1.092592593 > 3.52987625010135 > 3.3 $$$$ MOLCODE 100710230 38 40 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 1.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -0.3634 -1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 -0.8166 1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 0.3212 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 2.2893 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 -0.3992 -2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 1.6518 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 -0.7145 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 2.9681 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 2.4551 1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 0.7426 -2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -1.6156 -2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 1.9394 -2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 -0.4022 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 3.7734 2.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 3.2658 2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 0.6670 -3.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -1.6655 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 0.9192 -3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 3.9212 3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 -0.5303 -3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 2.4542 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -1.7559 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 2.8628 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 1.9470 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 1.6807 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -2.5133 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 2.9804 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -1.2076 -3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 4.2977 3.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 3.3886 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 1.5593 -3.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1221 -2.6119 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 1.1562 -3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 4.5570 4.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0848 -0.5804 -3.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > Triphenyl phosphate > 115-86-6 > Test > 4.378437886e-07 > 0.636757 > 0.3947368421 > -15.28284474 > -7.4512 > -11.0837 > 1.526315789 > 15.2339355117222 > 6.34 $$$$ MOLCODE 100710230 22 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 3.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 2.3578 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 2.3584 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 1.1901 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 1.2877 -0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -1.0446 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 0.3649 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 0.6489 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -0.3812 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -0.7373 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 2.7469 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 3.7950 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 4.0834 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 1.9365 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 2.9722 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 2.4598 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 2.1746 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 3.3212 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 1.0977 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 0.2479 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 4 7 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 M END > Triethylamine > 121-44-8 > Test > 0.001303264155 > 0.737319 > 0.6818181818 > -10.78235909 > -7.9556 > -10.3876 > 1 > 3.3826014853823 > 4.46 $$$$ MOLCODE 100710230 26 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 1.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -1.1455 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 0.2932 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 1.5699 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 1.7396 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 2.2465 -2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 3.7016 -3.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 1.3970 -4.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -1.0066 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 0.7532 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 2.1188 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -1.1676 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -2.1281 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 -0.1810 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.1940 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 2.5789 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 0.8017 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 2.4057 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 3.9008 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 4.0764 -3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 4.2810 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 0.5311 -3.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 1.9780 -5.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 0.9901 -4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 7-Methyl-3-methyleneocta-1,6-diene > 123-35-3 > Test > 0.0006023945436 > 0.735592 > 0.6153846154 > -11.96798462 > -7.7866 > -10.3836 > 1.076923077 > 3.50106003431435 > 2.6 $$$$ MOLCODE 100710230 64 63 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 0.2730 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 1.4011 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -0.9478 -2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 1.1445 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -0.6438 -3.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 2.3669 2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -1.8660 -4.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8752 3.2735 1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 -1.5859 -5.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 4.5794 2.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -1.4992 -5.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 5.4631 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 4.5110 4.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -1.2520 -7.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8222 -1.1553 -7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 0.1876 -6.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 1.2516 -7.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 2.5780 -7.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -0.5470 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -0.5614 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -0.9954 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 0.7757 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 1.9472 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 1.9631 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 1.1129 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 0.6090 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 2.3919 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 0.6160 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -1.3043 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -1.7815 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 0.7796 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1149 0.3233 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 -0.2838 -3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 0.1869 -4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 2.9320 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 2.0339 3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -2.6936 -4.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -2.2243 -4.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 3.4536 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 2.7210 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 -2.4060 -6.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -0.6288 -6.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -0.6729 -5.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 -2.4534 -5.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7135 6.4746 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 5.5630 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8946 5.1025 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 3.9818 4.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 3.9691 4.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 5.5516 4.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -0.3102 -7.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 -2.0932 -7.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 -1.9602 -6.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1835 -1.3508 -8.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 0.5206 -5.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4255 0.0754 -6.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 0.9273 -8.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1712 1.3644 -8.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6847 3.3469 -8.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8416 2.4925 -7.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1882 2.9318 -6.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 M END > Dimantine > 124-28-7 > Test > 0.0005604755284 > 0.738984 > 0.671875 > -11.02540313 > -7.9656 > -10.3941 > 1 > 3.39624027294285 > 1.59 $$$$ MOLCODE 100710230 21 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 2.0680 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 3.3014 -1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 4.4099 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 4.2937 -0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 5.6324 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 5.6888 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.4899 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -1.0473 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 0.5537 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.5409 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.5659 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 1.3467 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 2.0263 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 1.4670 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 2.2538 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 6.5125 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 6.6258 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 4.8085 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > n-Butyl acrylate > 141-32-2 > Test > 0.000257955634 >