OpenBabel06010911343D Structure written by MMmdl. 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0060 -0.0040 -0.0001 C 0 0 0 0 0 1.2183 0.0249 0.0001 O 0 0 0 0 0 -0.8239 1.2253 0.0002 C 0 0 0 0 0 -0.2075 2.4797 0.0008 C 0 0 0 0 0 -2.2179 1.1207 -0.0001 C 0 0 0 0 0 -0.9902 3.6346 0.0010 C 0 0 0 0 0 -2.9957 2.2799 0.0001 C 0 0 0 0 0 -2.3822 3.5339 0.0007 C 0 0 0 0 0 -0.5557 -0.9601 -0.0005 H 0 0 0 0 0 0.8776 2.5591 0.0011 H 0 0 0 0 0 -2.7073 0.1505 -0.0006 H 0 0 0 0 0 -0.5144 4.6123 0.0015 H 0 0 0 0 0 -4.0808 2.2083 -0.0002 H 0 0 0 0 0 -2.9901 4.4358 0.0009 H 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 9 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 4 6 2 0 0 0 4 10 1 0 0 0 5 7 1 0 0 0 5 11 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 14 1 0 0 0 M END > Benzaldehyde > 100-52-7 > Test > 1.02 > -12.01 > 171.71 > 1 > 1.48 > -1.03 > -0.22 $$$$ OpenBabel06010912283D Structure written by MMmdl. 17 17 0 0 0 0 0 0 0 0999 V2000 0.0215 0.0096 0.0487 C 0 0 0 0 0 1.4203 0.0300 0.0117 C 0 0 0 0 0 -0.6447 1.2430 0.0383 C 0 0 0 0 0 -0.7224 -1.1534 0.0945 N 0 0 0 0 0 2.1294 1.2359 -0.0341 C 0 0 0 0 0 0.0565 2.4522 -0.0074 C 0 0 0 0 0 -0.1506 -2.4781 0.1097 C 0 0 0 0 0 1.4467 2.4481 -0.0436 C 0 0 0 0 0 1.9880 -0.8954 0.0177 H 0 0 0 0 0 -1.7310 1.2730 0.0660 H 0 0 0 0 0 -1.7315 -1.0760 0.1191 H 0 0 0 0 0 3.2155 1.2230 -0.0622 H 0 0 0 0 0 -0.4867 3.3931 -0.0144 H 0 0 0 0 0 0.4820 -2.6263 0.9908 H 0 0 0 0 0 0.4350 -2.6670 -0.7958 H 0 0 0 0 0 -0.9522 -3.2224 0.1477 H 0 0 0 0 0 1.9958 3.3848 -0.0791 H 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 9 1 0 0 0 3 6 1 0 0 0 3 10 1 0 0 0 4 7 1 0 0 0 4 11 1 0 0 0 5 8 1 0 0 0 5 12 1 0 0 0 6 8 2 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 17 1 0 0 0 M END > Benzenamine, N-methyl- > 100-61-8 > Test > 0.96 > -12.13 > 196.95 > 1 > 1.66 > -3.00E-02 > -0.17 $$$$ OpenBabel06010912283D Structure written by MMmdl. 28 28 0 0 0 0 0 0 0 0999 V2000 -0.0294 0.6866 -0.4448 C 0 0 0 0 0 0.1107 0.8204 1.0838 C 0 0 0 0 0 0.5287 1.9421 -1.1237 C 0 0 0 0 0 0.6763 -0.5574 -0.9893 C 0 0 0 0 0 -1.4191 0.5934 -0.7649 O 0 0 0 0 0 -0.5007 -0.3419 1.8765 C 0 0 0 0 0 -0.3804 -0.1164 3.3654 C 0 0 0 0 0 -1.3808 0.5768 4.0596 C 0 0 0 0 0 0.7443 -0.5712 4.0666 C 0 0 0 0 0 -1.2633 0.8014 5.4320 C 0 0 0 0 0 0.8600 -0.3458 5.4392 C 0 0 0 0 0 -0.1438 0.3394 6.1216 C 0 0 0 0 0 1.1708 0.9291 1.3487 H 0 0 0 0 0 -0.3870 1.7472 1.4017 H 0 0 0 0 0 1.5940 2.0762 -0.9094 H 0 0 0 0 0 0.3981 1.8916 -2.2108 H 0 0 0 0 0 -0.0092 2.8371 -0.7909 H 0 0 0 0 0 1.7322 -0.5794 -0.7015 H 0 0 0 0 0 0.1951 -1.4769 -0.6400 H 0 0 0 0 0 0.6186 -0.5885 -2.0837 H 0 0 0 0 0 -1.5026 0.5424 -1.7328 H 0 0 0 0 0 -1.5584 -0.4737 1.6178 H 0 0 0 0 0 -0.0055 -1.2867 1.6240 H 0 0 0 0 0 -2.2572 0.9463 3.5313 H 0 0 0 0 0 1.5366 -1.1043 3.5466 H 0 0 0 0 0 -2.0455 1.3381 5.9621 H 0 0 0 0 0 1.7341 -0.7043 5.9761 H 0 0 0 0 0 -0.0531 0.5146 7.1901 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 13 1 0 0 0 2 14 1 0 0 0 3 15 1 0 0 0 3 16 1 0 0 0 3 17 1 0 0 0 4 18 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 10 2 0 0 0 8 24 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 M END > Benzenepropanol, .alpha.,.alpha.-dimethyl- > 103-05-9 > Test > 0.97 > -12.11 > 223.75 > 1 > 2.57 > -0.39 > -0.83 $$$$ OpenBabel06010912283D Structure written by MMmdl. 23 23 0 0 0 0 0 0 0 0999 V2000 -1.0671 3.9859 2.2559 C 0 0 0 0 0 -1.7938 3.7659 0.9203 C 0 0 0 0 0 -2.0111 4.2850 3.3565 N 0 0 0 0 0 -2.7106 4.8341 0.6877 O 0 0 0 0 0 -2.7892 3.0873 3.7502 C 0 0 0 0 0 -1.2633 4.7727 4.5389 C 0 0 0 0 0 -3.7042 3.3555 4.9669 C 0 0 0 0 0 -2.1848 5.0391 5.7489 C 0 0 0 0 0 -2.9682 3.8569 6.1364 N 0 0 0 0 0 -0.4244 3.1282 2.4871 H 0 0 0 0 0 -0.4155 4.8589 2.1203 H 0 0 0 0 0 -1.0774 3.7420 0.0936 H 0 0 0 0 0 -2.3519 2.8250 0.9132 H 0 0 0 0 0 -3.0197 5.0917 1.5807 H 0 0 0 0 0 -3.4297 2.7679 2.9209 H 0 0 0 0 0 -2.1154 2.2529 3.9867 H 0 0 0 0 0 -0.4903 4.0482 4.8293 H 0 0 0 0 0 -0.7550 5.7112 4.2864 H 0 0 0 0 0 -4.4853 4.0744 4.6884 H 0 0 0 0 0 -4.2100 2.4243 5.2446 H 0 0 0 0 0 -1.5725 5.3487 6.6029 H 0 0 0 0 0 -2.8626 5.8715 5.5209 H 0 0 0 0 0 -3.6327 4.1194 6.8630 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 2 13 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 14 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 5 16 1 0 0 0 6 8 1 0 0 0 6 17 1 0 0 0 6 18 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 M END > 2-piperazin-1-ylethanol > 103-76-4 > Test > 0.96 > -12.05 > 66.99 > 3 > -0.68 > 1.69 > 1.28 $$$$ OpenBabel06010912283D Structure written by MMmdl. 15 14 0 0 0 0 0 0 0 0999 V2000 0.1068 -0.0191 -0.3692 C 0 0 0 0 0 1.5853 0.1996 -0.0505 C 0 0 0 0 0 -0.7800 0.6573 0.6756 C 0 0 0 0 0 2.4266 -0.4138 -1.0724 N 0 0 0 0 0 -2.1893 0.4118 0.3890 N 0 0 0 0 0 -0.1098 -1.0950 -0.3990 H 0 0 0 0 0 -0.1217 0.3838 -1.3646 H 0 0 0 0 0 1.8073 1.2712 -0.0050 H 0 0 0 0 0 1.8285 -0.2331 0.9263 H 0 0 0 0 0 -0.5953 1.7372 0.6849 H 0 0 0 0 0 -0.5489 0.2710 1.6741 H 0 0 0 0 0 2.2302 -1.4131 -1.1239 H 0 0 0 0 0 3.4057 -0.3289 -0.8024 H 0 0 0 0 0 -2.7660 0.9355 1.0461 H 0 0 0 0 0 -2.4178 0.7684 -0.5386 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 3 11 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 5 14 1 0 0 0 5 15 1 0 0 0 M END > 1,3-Propanediamine > 109-76-2 > Test > 0.97 > -12.01 > 109.74 > 2 > -1.49 > 1.21 > 1.83 $$$$ OpenBabel06010912283D Structure written by MMmdl. 34 33 0 0 0 0 0 0 0 0999 V2000 -0.7618 3.5191 0.1518 C 0 0 0 0 0 0.6170 3.9043 -0.3881 C 0 0 0 0 0 -1.8076 3.4911 -0.9673 C 0 0 0 0 0 1.6624 3.9377 0.7280 C 0 0 0 0 0 -3.2012 3.1321 -0.4542 C 0 0 0 0 0 3.0405 4.3236 0.1879 C 0 0 0 0 0 -3.3622 1.6658 -0.0887 C 0 0 0 0 0 4.0864 4.3565 1.3036 C 0 0 0 0 0 -4.6407 1.2955 0.6176 C 0 0 0 0 0 -2.5242 0.8104 -0.3696 O 0 0 0 0 0 5.4631 4.7430 0.7636 C 0 0 0 0 0 6.5062 4.7759 1.8692 C 0 0 0 0 0 -0.7010 2.5379 0.6362 H 0 0 0 0 0 -1.0679 4.2391 0.9205 H 0 0 0 0 0 0.5617 4.8886 -0.8689 H 0 0 0 0 0 0.9239 3.1852 -1.1573 H 0 0 0 0 0 -1.8550 4.4842 -1.4310 H 0 0 0 0 0 -1.4978 2.7885 -1.7501 H 0 0 0 0 0 1.3552 4.6561 1.4978 H 0 0 0 0 0 1.7186 2.9533 1.2084 H 0 0 0 0 0 -3.9372 3.3473 -1.2373 H 0 0 0 0 0 -3.4478 3.7413 0.4222 H 0 0 0 0 0 3.3475 3.6054 -0.5822 H 0 0 0 0 0 2.9844 5.3082 -0.2921 H 0 0 0 0 0 3.7793 5.0741 2.0742 H 0 0 0 0 0 4.1431 3.3717 1.7833 H 0 0 0 0 0 -5.4941 1.5324 -0.0224 H 0 0 0 0 0 -4.7110 1.8444 1.5599 H 0 0 0 0 0 -4.6460 0.2235 0.8335 H 0 0 0 0 0 5.7763 4.0267 -0.0049 H 0 0 0 0 0 5.4130 5.7290 0.2871 H 0 0 0 0 0 6.6042 3.7950 2.3453 H 0 0 0 0 0 7.4827 5.0543 1.4608 H 0 0 0 0 0 6.2389 5.5067 2.6391 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 2 16 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 3 18 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 5 22 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 M END > 2-Undecanone > 112-12-9 > Test > 1 > -12.07 > 94.86 > 1 > 4.09 > -2.06 > -1.63 $$$$ OpenBabel06010912283D Structure written by MMmdl. 29 30 0 0 0 0 0 0 0 0999 V2000 0.0933 0.0092 -0.2076 O 0 0 0 0 0 1.5504 -0.0542 -0.1016 C 0 0 0 0 0 1.9570 1.4459 -0.0525 C 0 0 0 0 0 2.9421 2.0362 -0.8609 C 0 0 0 0 0 3.2544 3.3980 -0.7451 C 0 0 0 0 0 2.5918 4.1947 0.1825 C 0 0 0 0 0 1.6157 3.6427 1.0004 C 0 0 0 0 0 1.3041 2.2854 0.8836 C 0 0 0 0 0 2.9839 5.8630 0.3169 Cl 0 0 0 0 0 1.8736 -0.7304 1.2583 C 0 0 0 0 0 0.9215 -1.5309 1.9203 C 0 0 0 0 0 1.2162 -2.1477 3.1400 C 0 0 0 0 0 2.4678 -1.9727 3.7200 C 0 0 0 0 0 3.4269 -1.1854 3.0912 C 0 0 0 0 0 3.1329 -0.5688 1.8709 C 0 0 0 0 0 2.8308 -2.7297 5.2210 Cl 0 0 0 0 0 2.0740 -0.9535 -1.3222 C 0 0 0 0 0 1.5724 -0.2312 -2.9168 Cl 0 0 0 0 0 3.8600 -1.2030 -1.3667 Cl 0 0 0 0 0 1.3299 -2.6164 -1.3145 Cl 0 0 0 0 0 -0.1147 0.6238 -0.9356 H 0 0 0 0 0 3.5030 1.4794 -1.6047 H 0 0 0 0 0 4.0209 3.8287 -1.3858 H 0 0 0 0 0 1.0945 4.2553 1.7314 H 0 0 0 0 0 0.5376 1.8740 1.5425 H 0 0 0 0 0 -0.0676 -1.6862 1.4905 H 0 0 0 0 0 0.4632 -2.7614 3.6277 H 0 0 0 0 0 4.4049 -1.0443 3.5443 H 0 0 0 0 0 3.9056 0.0470 1.4131 H 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M END > 4-Chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)benzenemethanol > 115-32-2 > Test > 0.96 > -11.39 > 188.85 > 6 > 6.06 > -2.79 > -3.97 $$$$ OpenBabel06010912283D Structure written by MMmdl. 35 35 0 0 0 0 0 0 0 0999 V2000 -0.2109 -0.1554 0.4206 P 0 0 0 0 0 1.2262 0.4985 0.7619 O 0 0 0 0 0 -1.0872 0.4026 -1.2199 S 0 0 0 0 0 1.4791 1.8198 0.9958 C 0 0 0 0 0 2.8275 2.1738 1.0607 C 0 0 0 0 0 0.5004 2.7929 1.1806 C 0 0 0 0 0 3.1996 3.4998 1.2930 C 0 0 0 0 0 0.8717 4.1221 1.4126 C 0 0 0 0 0 2.2223 4.4836 1.4608 C 0 0 0 0 0 2.6777 6.2068 1.7604 S 0 0 0 0 0 2.3346 6.8207 0.0909 C 0 0 0 0 0 4.1680 6.2152 1.9393 O 0 0 0 0 0 0.1269 -1.7372 0.5360 O 0 0 0 0 0 1.0262 -2.3044 -0.4023 C 0 0 0 0 0 1.4036 -3.6930 0.0715 C 0 0 0 0 0 -1.0302 0.0784 1.7989 O 0 0 0 0 0 -2.2684 -0.5897 1.9706 C 0 0 0 0 0 -2.7305 -0.3857 3.3990 C 0 0 0 0 0 3.5979 1.4175 0.9307 H 0 0 0 0 0 -0.5584 2.5550 1.1602 H 0 0 0 0 0 4.2555 3.7586 1.3428 H 0 0 0 0 0 0.0939 4.8678 1.5605 H 0 0 0 0 0 2.6389 7.8690 0.0397 H 0 0 0 0 0 1.2644 6.7483 -0.1167 H 0 0 0 0 0 2.9013 6.2445 -0.6449 H 0 0 0 0 0 0.5400 -2.3644 -1.3804 H 0 0 0 0 0 1.9229 -1.6831 -0.4884 H 0 0 0 0 0 1.8758 -3.6482 1.0585 H 0 0 0 0 0 2.0944 -4.1703 -0.6291 H 0 0 0 0 0 0.5126 -4.3215 0.1730 H 0 0 0 0 0 -2.1513 -1.6582 1.7657 H 0 0 0 0 0 -3.0064 -0.1735 1.2787 H 0 0 0 0 0 -3.6890 -0.8821 3.5739 H 0 0 0 0 0 -2.8390 0.6812 3.6206 H 0 0 0 0 0 -1.9925 -0.7837 4.1033 H 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 13 1 0 0 0 1 16 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 7 2 0 0 0 5 19 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > Phosphorothioic acid, O,O-diethyl O-[4-(methylsulfinyl)phenyl] ester > 115-90-2 > Test > 0.9 > -12.1 > 197.37 > 5 > 2.23 > -0.85 > -0.95 $$$$ OpenBabel06010912283D Structure written by MMmdl. 19 19 0 0 0 0 0 0 0 0999 V2000 0.6965 0.6498 -0.5656 O 0 0 0 0 0 0.6041 -0.4167 0.3736 C 0 0 0 0 0 -0.1890 1.6844 -0.4062 C 0 0 0 0 0 -1.1647 1.7885 0.5831 C 0 0 0 0 0 -0.0696 2.7156 -1.3473 C 0 0 0 0 0 -2.0006 2.9147 0.6162 C 0 0 0 0 0 0.8789 2.6420 -2.3308 O 0 0 0 0 0 -0.8954 3.8343 -1.3194 C 0 0 0 0 0 -3.0366 3.0308 1.6623 C 0 0 0 0 0 -1.8707 3.9373 -0.3297 C 0 0 0 0 0 -3.1962 2.1671 2.5158 O 0 0 0 0 0 0.8101 -0.0658 1.3902 H 0 0 0 0 0 1.3686 -1.1556 0.1149 H 0 0 0 0 0 -0.3711 -0.9112 0.3139 H 0 0 0 0 0 -1.3005 1.0189 1.3368 H 0 0 0 0 0 1.3420 1.7955 -2.1743 H 0 0 0 0 0 -0.7757 4.6156 -2.0646 H 0 0 0 0 0 -3.6637 3.9378 1.6386 H 0 0 0 0 0 -2.5164 4.8111 -0.3072 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 12 1 0 0 0 2 13 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 4 6 2 0 0 0 4 15 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 16 1 0 0 0 8 10 2 0 0 0 8 17 1 0 0 0 9 11 2 0 0 0 9 18 1 0 0 0 10 19 1 0 0 0 M END > 4-hydroxy-3-methoxybenzaldehyde > 121-33-5 > Test > 1.14 > -12.01 > 120.37 > 3 > 1.21 > -0.26 > -0.68 $$$$ OpenBabel06010912283D Structure written by MMmdl. 24 25 0 0 0 0 0 0 0 0999 V2000 0.0839 0.2023 -0.2405 N 0 0 0 0 0 1.4772 0.0655 -0.1147 C 0 0 0 0 0 -0.7609 1.3241 -0.1815 C 0 0 0 0 0 2.2725 0.9786 0.5866 C 0 0 0 0 0 2.1141 -1.0085 -0.7537 C 0 0 0 0 0 -2.0926 1.1504 0.2235 C 0 0 0 0 0 -0.3250 2.6225 -0.4683 C 0 0 0 0 0 3.6600 0.8205 0.6588 C 0 0 0 0 0 3.5011 -1.1698 -0.6862 C 0 0 0 0 0 -2.9633 2.2387 0.3298 C 0 0 0 0 0 -1.1928 3.7142 -0.3655 C 0 0 0 0 0 4.2743 -0.2538 0.0211 C 0 0 0 0 0 -2.5122 3.5220 0.0348 C 0 0 0 0 0 -0.4024 -0.6712 -0.4042 H 0 0 0 0 0 1.8158 1.8102 1.1163 H 0 0 0 0 0 1.5315 -1.7271 -1.3244 H 0 0 0 0 0 -2.4619 0.1591 0.4737 H 0 0 0 0 0 0.6918 2.7970 -0.8094 H 0 0 0 0 0 4.2568 1.5361 1.2180 H 0 0 0 0 0 3.9749 -2.0078 -1.1902 H 0 0 0 0 0 -3.9907 2.0825 0.6474 H 0 0 0 0 0 -0.8353 4.7125 -0.6034 H 0 0 0 0 0 5.3526 -0.3765 0.0760 H 0 0 0 0 0 -3.1866 4.3701 0.1159 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 14 1 0 0 0 2 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 4 15 1 0 0 0 5 9 1 0 0 0 5 16 1 0 0 0 6 10 2 0 0 0 6 17 1 0 0 0 7 11 1 0 0 0 7 18 1 0 0 0 8 12 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 20 1 0 0 0 10 13 1 0 0 0 10 21 1 0 0 0 11 13 2 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 24 1 0 0 0 M END > N-phenylaniline > 122-39-4 > Test > 0.96 > -12.55 > 367.24 > 1 > 3.5 > -1.65 > -1.58 $$$$ OpenBabel06010912283D Structure written by MMmdl. 15 14 0 0 0 0 0 0 0 0999 V2000 0.0844 0.6831 -0.2960 C 0 0 0 0 0 1.1278 -0.0276 0.5171 C 0 0 0 0 0 -0.6898 1.6698 0.5299 C 0 0 0 0 0 2.4202 0.7010 0.7735 C 0 0 0 0 0 0.9103 -1.1426 0.9918 O 0 0 0 0 0 -1.7980 1.1298 1.3942 C 0 0 0 0 0 -0.3941 2.8650 0.5313 O 0 0 0 0 0 0.5622 1.1997 -1.1350 H 0 0 0 0 0 -0.6030 -0.0483 -0.7336 H 0 0 0 0 0 2.2309 1.5840 1.3884 H 0 0 0 0 0 3.1146 0.0415 1.3016 H 0 0 0 0 0 2.8728 0.9929 -0.1774 H 0 0 0 0 0 -2.3272 1.9587 1.8726 H 0 0 0 0 0 -1.3807 0.4806 2.1675 H 0 0 0 0 0 -2.5081 0.5737 0.7771 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 8 1 0 0 0 1 9 1 0 0 0 2 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 4 10 1 0 0 0 4 11 1 0 0 0 4 12 1 0 0 0 6 13 1 0 0 0 6 14 1 0 0 0 6 15 1 0 0 0 M END > 2,4-Pentanedione > 123-54-6 > Test > 1.09 > -12.18 > 185.13 > 2 > -0.54 > 0.13 > 0.68 $$$$ OpenBabel06010912283D Structure written by MMmdl. 31 32 0 0 0 0 0 0 0 0999 V2000 -1.1003 5.8994 3.3066 O 0 0 0 0 0 -1.5540 5.0035 2.3538 C 0 0 0 0 0 -1.7624 5.7679 4.5217 C 0 0 0 0 0 -0.7687 5.1045 1.2380 N 0 0 0 0 0 -2.5100 4.2459 2.4565 O 0 0 0 0 0 -1.4200 4.7704 5.4148 C 0 0 0 0 0 -2.7447 6.6926 4.8752 C 0 0 0 0 0 -0.9820 4.2854 0.0783 C 0 0 0 0 0 -2.0577 4.6606 6.6381 C 0 0 0 0 0 -0.4492 3.8254 5.2087 O 0 0 0 0 0 -3.3887 6.5810 6.1178 C 0 0 0 0 0 -1.4771 3.5314 7.4004 C 0 0 0 0 0 -3.0451 5.5591 7.0108 C 0 0 0 0 0 -0.6309 2.8673 6.2895 C 0 0 0 0 0 0.7569 2.4862 6.8068 C 0 0 0 0 0 -1.3278 1.6306 5.7066 C 0 0 0 0 0 0.0127 5.7423 1.2886 H 0 0 0 0 0 -3.0160 7.4908 4.1910 H 0 0 0 0 0 -0.6353 3.2715 0.2947 H 0 0 0 0 0 -2.0461 4.2596 -0.1720 H 0 0 0 0 0 -0.4122 4.7025 -0.7551 H 0 0 0 0 0 -4.1600 7.2982 6.3890 H 0 0 0 0 0 -0.8574 3.9201 8.2158 H 0 0 0 0 0 -2.2377 2.8604 7.8104 H 0 0 0 0 0 -3.5396 5.4804 7.9740 H 0 0 0 0 0 0.6957 1.7665 7.6294 H 0 0 0 0 0 1.3659 2.0509 6.0063 H 0 0 0 0 0 1.2985 3.3721 7.1578 H 0 0 0 0 0 -2.3102 1.8870 5.2939 H 0 0 0 0 0 -1.4642 0.8528 6.4649 H 0 0 0 0 0 -0.7454 1.2115 4.8781 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 4 17 1 0 0 0 6 9 2 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 7 18 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 12 1 0 0 0 9 13 1 0 0 0 10 14 1 0 0 0 11 13 2 0 0 0 11 22 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 M END > 2,3-Dihydro-2,2-dimethyl-7-benzofuranol, Methylcarbamate > 1563-66-2 > Test > 0.99 > -12.17 > 149.39 > 4 > 2.32 > -2.42 > -1.02 $$$$ OpenBabel06010912283D Structure written by MMmdl. 38 38 0 0 0 0 0 0 0 0999 V2000 -0.6327 1.3950 0.3381 N 0 0 0 0 0 0.5791 1.2637 0.9918 C 0 0 0 0 0 0.7461 1.7572 2.2865 C 0 0 0 0 0 1.9803 1.6602 2.9371 C 0 0 0 0 0 3.0759 1.0725 2.2956 C 0 0 0 0 0 4.4128 0.9834 2.9868 C 0 0 0 0 0 5.2643 2.2296 2.7347 C 0 0 0 0 0 6.6176 2.1282 3.4404 C 0 0 0 0 0 7.4695 3.3739 3.1916 C 0 0 0 0 0 8.8229 3.2723 3.8970 C 0 0 0 0 0 9.6742 4.5188 3.6501 C 0 0 0 0 0 11.0270 4.4164 4.3540 C 0 0 0 0 0 11.8755 5.6548 4.1131 C 0 0 0 0 0 2.9169 0.6006 0.9883 C 0 0 0 0 0 1.6796 0.7008 0.3441 C 0 0 0 0 0 -0.7690 0.9705 -0.5685 H 0 0 0 0 0 -1.4437 1.7344 0.8357 H 0 0 0 0 0 -0.0865 2.2250 2.8043 H 0 0 0 0 0 2.0796 2.0522 3.9465 H 0 0 0 0 0 4.9425 0.0868 2.6404 H 0 0 0 0 0 4.2563 0.8434 4.0640 H 0 0 0 0 0 4.7324 3.1222 3.0879 H 0 0 0 0 0 5.4216 2.3618 1.6567 H 0 0 0 0 0 7.1525 1.2399 3.0830 H 0 0 0 0 0 6.4609 1.9998 4.5184 H 0 0 0 0 0 7.6259 3.5027 2.1136 H 0 0 0 0 0 6.9346 4.2621 3.5492 H 0 0 0 0 0 8.6665 3.1420 4.9748 H 0 0 0 0 0 9.3583 2.3848 3.5383 H 0 0 0 0 0 9.8298 4.6502 2.5723 H 0 0 0 0 0 9.1391 5.4062 4.0096 H 0 0 0 0 0 10.8771 4.2875 5.4322 H 0 0 0 0 0 11.5684 3.5340 3.9937 H 0 0 0 0 0 12.0712 5.7946 3.0451 H 0 0 0 0 0 12.8381 5.5601 4.6252 H 0 0 0 0 0 11.3761 6.5523 4.4916 H 0 0 0 0 0 3.7558 0.1556 0.4585 H 0 0 0 0 0 1.5851 0.3334 -0.6739 H 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 15 2 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 14 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 M END > Benzenamine, 4-octyl- > 16245-79-7 > Test > 0.97 > -12.14 > 167.19 > 1 > 5.27 > -3.23 > -2.42 $$$$ OpenBabel06010912283D Structure written by MMmdl. 12 12 0 0 0 0 0 0 0 0999 V2000 0.0145 -0.0394 0.0009 O 0 0 0 0 0 2.2978 -0.0414 -0.0006 N 0 0 0 0 0 2.3079 0.9691 -0.0010 H 0 0 0 0 0 4.8654 0.2748 -0.0025 Cl 0 0 0 0 0 3.5138 -2.0560 -0.0007 C 0 0 0 0 0 2.2695 -2.7931 0.0004 C 0 0 0 0 0 3.4800 -0.7196 -0.0012 C 0 0 0 0 0 1.0944 -2.1454 0.0010 C 0 0 0 0 0 1.0722 -0.6569 0.0004 C 0 0 0 0 0 4.4483 -2.6063 -0.0012 H 0 0 0 0 0 2.3109 -3.8774 0.0009 H 0 0 0 0 0 0.1375 -2.6504 0.0019 H 0 0 0 0 0 1 9 2 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 9 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 5 10 1 0 0 0 6 8 2 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 M END > 2(1H)-Pyridinone, 6-chloro- > 16879-02-0 > Test > 1.09 > -12.39 > 79.2 > 3 > 1.78 > 0.22 > -0.67 $$$$ OpenBabel06010912283D Structure written by MMmdl. 17 17 0 0 0 0 0 0 0 0999 V2000 -0.0303 -0.0306 0.0015 C 0 0 0 0 0 2.6509 -0.1038 -0.0273 C 0 0 0 0 0 0.7255 1.1319 -0.0121 C 0 0 0 0 0 2.0796 1.1052 -0.0267 N 0 0 0 0 0 0.5929 -1.2240 0.0002 N 0 0 0 0 0 1.9548 -1.2558 -0.0145 N 0 0 0 0 0 -1.5235 -0.0389 0.0180 C 0 0 0 0 0 0.0884 2.4885 -0.0114 C 0 0 0 0 0 4.0172 -0.1493 -0.0419 N 0 0 0 0 0 -1.8995 0.4663 0.9129 H 0 0 0 0 0 -1.9070 -1.0646 0.0264 H 0 0 0 0 0 -1.9192 0.4590 -0.8726 H 0 0 0 0 0 -0.5204 2.6247 0.8877 H 0 0 0 0 0 -0.5391 2.6168 -0.8987 H 0 0 0 0 0 0.8497 3.2756 -0.0229 H 0 0 0 0 0 4.5121 0.7249 -0.0512 H 0 0 0 0 0 4.4672 -1.0476 -0.0426 H 0 0 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 1 7 1 0 0 0 2 4 1 0 0 0 2 6 2 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 5 6 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 0 0 0 8 15 1 0 0 0 9 16 1 0 0 0 9 17 1 0 0 0 M END > 1,2,4-Triazin-3-amine, 5,6-dimethyl- > 17584-12-2 > Test > 1.06 > -12.18 > 97.31 > 4 > -0.21 > 0.88 > 0.47 $$$$ OpenBabel06010912283D Structure written by MMmdl. 26 25 0 0 0 0 0 0 0 0999 V2000 0.2738 1.7367 -1.3074 C 0 0 0 0 0 1.1505 1.4837 -0.5258 C 0 0 0 0 0 2.2286 1.1816 0.4364 C 0 0 0 0 0 1.6235 0.8650 1.8073 C 0 0 0 0 0 3.0563 2.3344 0.5865 O 0 0 0 0 0 3.0993 0.0010 -0.0396 C 0 0 0 0 0 3.8547 0.2680 -1.3536 C 0 0 0 0 0 4.8369 -0.8582 -1.7320 C 0 0 0 0 0 4.1278 -2.1848 -2.0082 C 0 0 0 0 0 5.6521 -0.4441 -2.9599 C 0 0 0 0 0 -0.4997 1.9603 -2.0057 H 0 0 0 0 0 1.0273 1.7073 2.1791 H 0 0 0 0 0 2.4099 0.6909 2.5507 H 0 0 0 0 0 0.9761 -0.0183 1.7722 H 0 0 0 0 0 2.4630 3.0921 0.7248 H 0 0 0 0 0 3.8466 -0.2209 0.7339 H 0 0 0 0 0 2.4707 -0.8908 -0.1496 H 0 0 0 0 0 4.4198 1.2034 -1.2586 H 0 0 0 0 0 3.1382 0.4141 -2.1712 H 0 0 0 0 0 5.5370 -1.0092 -0.9005 H 0 0 0 0 0 3.6444 -2.5740 -1.1072 H 0 0 0 0 0 4.8422 -2.9441 -2.3445 H 0 0 0 0 0 3.3640 -2.0725 -2.7851 H 0 0 0 0 0 5.0063 -0.2810 -3.8294 H 0 0 0 0 0 6.2028 0.4827 -2.7674 H 0 0 0 0 0 6.3834 -1.2167 -3.2205 H 0 0 0 0 0 1 2 3 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 4 14 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 M END > 1-Heptyn-3-ol, 3,6-dimethyl- > 19549-98-5 > Test > 1.05 > -12.07 > 59.96 > 1 > 2.32 > -0.46 > -0.59 $$$$ OpenBabel06010911213D Structure written by MMmdl. 31 31 0 0 0 0 0 0 0 0999 V2000 2.3052 -1.6361 0.2647 C 0 0 0 0 0 1.7541 -0.7601 1.4116 C 0 0 0 0 0 3.5902 -1.0072 -0.3044 C 0 0 0 0 0 2.4685 -3.1311 0.6754 C 0 0 0 0 0 1.5370 0.6873 0.9621 C 0 0 0 0 0 0.5084 -1.2890 1.8591 O 0 0 0 0 0 3.3689 0.4397 -0.7468 C 0 0 0 0 0 3.5004 -3.3686 1.7813 C 0 0 0 0 0 2.7993 -4.0183 -0.5307 C 0 0 0 0 0 2.8163 1.3042 0.3910 C 0 0 0 0 0 2.5604 2.7311 -0.0901 C 0 0 0 0 0 1.5487 -1.6267 -0.5346 H 0 0 0 0 0 2.4448 -0.7686 2.2621 H 0 0 0 0 0 3.9485 -1.5783 -1.1673 H 0 0 0 0 0 4.3879 -1.0263 0.4473 H 0 0 0 0 0 1.4996 -3.4796 1.0566 H 0 0 0 0 0 0.7295 0.7216 0.2181 H 0 0 0 0 0 1.1773 1.2819 1.8117 H 0 0 0 0 0 0.1980 -0.7295 2.5913 H 0 0 0 0 0 4.3189 0.8557 -1.1035 H 0 0 0 0 0 2.6772 0.4541 -1.5989 H 0 0 0 0 0 3.5300 -4.4299 2.0530 H 0 0 0 0 0 4.5088 -3.0839 1.4657 H 0 0 0 0 0 3.2533 -2.8120 2.6895 H 0 0 0 0 0 2.7466 -5.0767 -0.2524 H 0 0 0 0 0 2.0856 -3.8548 -1.3447 H 0 0 0 0 0 3.8074 -3.8299 -0.9127 H 0 0 0 0 0 3.5677 1.3476 1.1907 H 0 0 0 0 0 3.4821 3.1835 -0.4708 H 0 0 0 0 0 2.1937 3.3573 0.7300 H 0 0 0 0 0 1.8154 2.7539 -0.8928 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 12 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 13 1 0 0 0 3 7 1 0 0 0 3 14 1 0 0 0 3 15 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 4 16 1 0 0 0 5 10 1 0 0 0 5 17 1 0 0 0 5 18 1 0 0 0 6 19 1 0 0 0 7 10 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 M END > (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanol > 2216-51-5 > Test > 0.97 > -12.04 > 37.8 > 1 > 3.23 > -0.92 > -0.87 $$$$ OpenBabel06010911343D Structure written by MMmdl. 27 26 0 0 0 0 0 0 0 0999 V2000 1.6455 0.3436 0.2529 C 0 0 0 0 0 2.9526 0.7137 0.9114 C 0 0 0 0 0 0.5925 1.0938 0.3061 N 0 0 0 0 0 1.9179 -1.1950 -0.4952 S 0 0 0 0 0 3.1002 0.4333 2.2709 N 0 0 0 0 0 3.7980 1.2702 0.2159 O 0 0 0 0 0 -0.4896 0.4812 -0.3778 O 0 0 0 0 0 2.1653 -0.6184 -2.1889 C 0 0 0 0 0 2.0831 -0.1999 3.0972 C 0 0 0 0 0 4.3460 0.7809 2.9297 C 0 0 0 0 0 -1.6208 1.2738 -0.3961 C 0 0 0 0 0 -1.4683 2.4862 0.2220 N 0 0 0 0 0 -2.6575 0.9030 -0.9342 O 0 0 0 0 0 -2.5069 3.4730 0.2898 C 0 0 0 0 0 3.0242 0.0556 -2.2454 H 0 0 0 0 0 2.3554 -1.4774 -2.8379 H 0 0 0 0 0 1.2755 -0.0985 -2.5537 H 0 0 0 0 0 2.4905 -1.1334 3.4966 H 0 0 0 0 0 1.1681 -0.4239 2.5483 H 0 0 0 0 0 1.8389 0.4719 3.9255 H 0 0 0 0 0 4.7919 -0.1292 3.3419 H 0 0 0 0 0 4.1309 1.4811 3.7423 H 0 0 0 0 0 5.0599 1.2439 2.2439 H 0 0 0 0 0 -0.5377 2.6562 0.5857 H 0 0 0 0 0 -2.4820 4.0674 -0.6271 H 0 0 0 0 0 -2.3192 4.1178 1.1512 H 0 0 0 0 0 -3.4849 2.9946 0.3871 H 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 7 11 1 0 0 0 8 15 1 0 0 0 8 16 1 0 0 0 8 17 1 0 0 0 9 18 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 M END > 2-(Dimethylamino)-N-[[(methylamino)carbonyl]oxy]-2-oxo-ethanimidothioic acid methyl ester > 23135-22-0 > Test > 0.94 > -12.18 > 106.88 > 7 > -0.47 > -1.51 > 0.55 $$$$ OpenBabel06010912283D Structure written by MMmdl. 36 35 0 0 0 0 0 0 0 0999 V2000 -1.1658 -0.6576 0.8978 C 0 0 0 0 0 -0.8735 -2.0400 1.4837 C 0 0 0 0 0 0.1145 0.1665 0.7512 C 0 0 0 0 0 -2.1535 -2.8648 1.6285 C 0 0 0 0 0 -0.1775 1.5488 0.1634 C 0 0 0 0 0 -1.8610 -4.2477 2.2132 C 0 0 0 0 0 1.1072 2.3710 0.0151 C 0 0 0 0 0 -3.1407 -5.0732 2.3566 C 0 0 0 0 0 0.8659 3.7407 -0.6212 C 0 0 0 0 0 -2.8483 -6.4551 2.9407 C 0 0 0 0 0 0.1254 4.6451 0.2690 C 0 0 0 0 0 -4.1179 -7.2790 3.0846 C 0 0 0 0 0 -0.4591 5.3608 0.9707 N 0 0 0 0 0 -1.6457 -0.7681 -0.0822 H 0 0 0 0 0 -1.8728 -0.1259 1.5461 H 0 0 0 0 0 -0.3947 -1.9296 2.4643 H 0 0 0 0 0 -0.1655 -2.5713 0.8360 H 0 0 0 0 0 0.8218 -0.3662 0.1040 H 0 0 0 0 0 0.5938 0.2782 1.7314 H 0 0 0 0 0 -2.8612 -2.3340 2.2769 H 0 0 0 0 0 -2.6327 -2.9744 0.6480 H 0 0 0 0 0 -0.8880 2.0749 0.8117 H 0 0 0 0 0 -0.6558 1.4363 -0.8172 H 0 0 0 0 0 -1.3826 -4.1381 3.1941 H 0 0 0 0 0 -1.1525 -4.7781 1.5653 H 0 0 0 0 0 1.5846 2.4908 0.9958 H 0 0 0 0 0 1.8117 1.8162 -0.6172 H 0 0 0 0 0 -3.6193 -5.1826 1.3758 H 0 0 0 0 0 -3.8494 -4.5430 3.0045 H 0 0 0 0 0 1.8354 4.1943 -0.8584 H 0 0 0 0 0 0.3295 3.6257 -1.5699 H 0 0 0 0 0 -2.3736 -6.3513 3.9233 H 0 0 0 0 0 -2.1432 -6.9910 2.2946 H 0 0 0 0 0 -4.6006 -7.4287 2.1135 H 0 0 0 0 0 -3.8857 -8.2630 3.5038 H 0 0 0 0 0 -4.8323 -6.7856 3.7513 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 2 17 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 3 19 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 10 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 12 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 13 3 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 M END > dodecanenitrile > 2437-25-4 > Test > 1.03 > -12.03 > 76.81 > 1 > 4.9 > -2.62 > -2.22 $$$$ OpenBabel06010912283D Structure written by MMmdl. 19 19 0 0 0 0 0 0 0 0999 V2000 0.2311 0.1376 0.4292 O 0 0 0 0 0 1.4726 0.1167 -0.2689 C 0 0 0 0 0 -0.4939 1.3007 0.3633 C 0 0 0 0 0 -1.7094 1.2792 1.0648 C 0 0 0 0 0 -0.1254 2.4566 -0.3229 C 0 0 0 0 0 -2.0616 0.1361 1.7365 O 0 0 0 0 0 -2.5482 2.3954 1.0831 C 0 0 0 0 0 -0.9701 3.5753 -0.3023 C 0 0 0 0 0 -4.1932 2.3867 2.0243 Br 0 0 0 0 0 -2.1798 3.5521 0.3967 C 0 0 0 0 0 -0.5829 4.8016 -1.0281 C 0 0 0 0 0 0.4657 4.8755 -1.6561 O 0 0 0 0 0 2.1640 0.8637 0.1345 H 0 0 0 0 0 1.3219 0.2543 -1.3447 H 0 0 0 0 0 1.9225 -0.8694 -0.1189 H 0 0 0 0 0 0.8054 2.5195 -0.8793 H 0 0 0 0 0 -1.3325 -0.4957 1.5812 H 0 0 0 0 0 -2.8302 4.4227 0.4087 H 0 0 0 0 0 -1.2847 5.6511 -0.9780 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 13 1 0 0 0 2 14 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 5 2 0 0 0 4 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 16 1 0 0 0 6 17 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 M END > Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy- > 2973-76-4 > Test > 1.14 > -12.01 > 79.52 > 4 > 2.09 > -0.59 > -1.31 $$$$ OpenBabel06010912283D Structure written by MMmdl. 14 14 0 0 0 0 0 0 0 0999 V2000 0.0313 -0.0088 -0.0000 C 0 0 0 0 0 1.4240 0.0154 -0.0000 C 0 0 0 0 0 -0.6918 1.1770 -0.0001 C 0 0 0 0 0 -0.5804 -1.2311 0.0000 O 0 0 0 0 0 2.1184 1.2167 -0.0001 C 0 0 0 0 0 2.1252 -1.1556 0.0000 O 0 0 0 0 0 -0.0016 2.3961 -0.0001 C 0 0 0 0 0 1.4028 2.4164 -0.0001 C 0 0 0 0 0 -0.9456 3.8451 -0.0001 Cl 0 0 0 0 0 2.3046 3.8906 -0.0002 Cl 0 0 0 0 0 -1.7772 1.1701 -0.0000 H 0 0 0 0 0 -1.5450 -1.0997 -0.0001 H 0 0 0 0 0 3.2045 1.2116 -0.0001 H 0 0 0 0 0 1.4455 -1.8594 0.0001 H 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 11 1 0 0 0 4 12 1 0 0 0 5 8 1 0 0 0 5 13 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 M END > 1,2-Benzenediol, 4,5-dichloro- > 3428-24-8 > Test > 1.14 > -12.55 > 66.16 > 4 > 2.9 > -2.3 > -1.63 $$$$ OpenBabel06010912283D Structure written by MMmdl. 17 17 0 0 0 0 0 0 0 0999 V2000 0.0322 0.0334 0.1038 F 0 0 0 0 0 3.6525 0.0272 -0.0062 C 0 0 0 0 0 3.9381 1.4024 -0.0462 C 0 0 0 0 0 2.3381 -0.4394 0.0358 C 0 0 0 0 0 2.8724 2.3195 -0.0064 C 0 0 0 0 0 1.2963 0.4718 0.0576 C 0 0 0 0 0 1.5483 1.8365 0.0434 C 0 0 0 0 0 5.2654 1.7996 -0.0374 N 0 0 0 0 0 3.0797 3.8116 0.0281 C 0 0 0 0 0 2.9923 4.3197 1.2895 F 0 0 0 0 0 2.1484 4.4888 -0.7047 F 0 0 0 0 0 4.2878 4.2253 -0.4555 F 0 0 0 0 0 4.4632 -0.6982 -0.0086 H 0 0 0 0 0 2.1267 -1.5035 0.0587 H 0 0 0 0 0 0.7065 2.5247 0.0773 H 0 0 0 0 0 6.0041 1.1132 -0.1278 H 0 0 0 0 0 5.5208 2.7685 -0.2056 H 0 0 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 2 13 1 0 0 0 3 5 2 0 0 0 3 8 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 7 15 1 0 0 0 8 16 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 M END > Benzenamine, 4-fluoro-2-(trifluoromethyl)- > 393-39-5 > Test > 1.05 > -12.46 > 246.19 > 5 > 2.62 > -0.78 > -1.7 $$$$ OpenBabel06010912283D Structure written by MMmdl. 21 20 0 0 0 0 0 0 0 0999 V2000 -0.1946 0.1327 0.0669 C 0 0 0 0 0 1.1395 -0.0583 0.2234 O 0 0 0 0 0 -0.5516 1.5799 0.1544 C 0 0 0 0 0 -1.0234 -0.7458 -0.1217 O 0 0 0 0 0 1.5969 -1.4214 0.1592 C 0 0 0 0 0 -2.0111 1.8838 -0.0054 C 0 0 0 0 0 0.3640 2.5422 0.3612 C 0 0 0 0 0 1.4405 -2.0774 1.5265 C 0 0 0 0 0 3.0626 -1.3834 -0.2558 C 0 0 0 0 0 1.0360 -1.9801 -0.5999 H 0 0 0 0 0 -2.3690 1.5456 -0.9835 H 0 0 0 0 0 -2.5953 1.3824 0.7734 H 0 0 0 0 0 -2.2158 2.9573 0.0680 H 0 0 0 0 0 1.4213 2.3240 0.4773 H 0 0 0 0 0 0.0769 3.5874 0.4208 H 0 0 0 0 0 0.3881 -2.1089 1.8265 H 0 0 0 0 0 1.8271 -3.1011 1.5211 H 0 0 0 0 0 1.9689 -1.5058 2.2976 H 0 0 0 0 0 3.1696 -0.8920 -1.2290 H 0 0 0 0 0 3.6589 -0.8023 0.4565 H 0 0 0 0 0 3.4829 -2.3912 -0.3262 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 7 15 1 0 0 0 8 16 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 M END > 2-Propenoic acid, 2-methyl-, 1-methylethyl ester > 4655-34-9 > Test > 1.01 > -12.06 > 123.41 > 2 > 2.25 > -0.53 > -0.73 $$$$ OpenBabel06010912283D Structure written by MMmdl. 27 27 0 0 0 0 0 0 0 0999 V2000 -0.8535 0.8949 -1.2346 C 0 0 0 0 0 0.5586 1.1816 -1.7498 C 0 0 0 0 0 -1.3016 1.9291 -0.2324 C 0 0 0 0 0 1.0034 0.1269 -2.7644 C 0 0 0 0 0 -1.0393 1.7559 1.1331 C 0 0 0 0 0 -1.9608 3.0906 -0.6563 C 0 0 0 0 0 2.4140 0.4114 -3.2799 C 0 0 0 0 0 -1.4394 2.7215 2.0581 C 0 0 0 0 0 -2.3603 4.0552 0.2702 C 0 0 0 0 0 2.8602 -0.6352 -4.2884 C 0 0 0 0 0 -2.1005 3.8701 1.6268 C 0 0 0 0 0 -1.5634 0.8675 -2.0711 H 0 0 0 0 0 -0.8935 -0.1000 -0.7731 H 0 0 0 0 0 0.5911 2.1749 -2.2151 H 0 0 0 0 0 1.2645 1.2032 -0.9098 H 0 0 0 0 0 0.9758 -0.8657 -2.2986 H 0 0 0 0 0 0.3012 0.1083 -3.6068 H 0 0 0 0 0 -0.5201 0.8668 1.4836 H 0 0 0 0 0 -2.1660 3.2506 -1.7122 H 0 0 0 0 0 3.1206 0.4274 -2.4419 H 0 0 0 0 0 2.4461 1.4009 -3.7505 H 0 0 0 0 0 -1.2336 2.5779 3.1155 H 0 0 0 0 0 -2.8728 4.9520 -0.0673 H 0 0 0 0 0 3.8712 -0.4124 -4.6436 H 0 0 0 0 0 2.1921 -0.6546 -5.1553 H 0 0 0 0 0 2.8701 -1.6335 -3.8394 H 0 0 0 0 0 -2.4113 4.6216 2.3475 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 2 15 1 0 0 0 3 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 4 16 1 0 0 0 4 17 1 0 0 0 5 8 2 0 0 0 5 18 1 0 0 0 6 9 1 0 0 0 6 19 1 0 0 0 7 10 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 11 1 0 0 0 8 22 1 0 0 0 9 11 2 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 M END > Benzene, pentyl- > 538-68-1 > Test > 0.97 > -12.14 > 178.71 > 0 > 4.91 > -1.94 > -2.06 $$$$ OpenBabel06010912283D Structure written by MMmdl. 20 19 0 0 0 0 0 0 0 0999 V2000 -0.0032 0.0469 -0.0149 O 0 0 0 0 0 1.4448 0.1090 0.0586 C 0 0 0 0 0 -0.7486 1.1829 0.0026 C 0 0 0 0 0 1.9087 0.7239 1.3836 C 0 0 0 0 0 2.0323 0.8442 -1.1510 C 0 0 0 0 0 1.9014 -1.3571 0.0113 C 0 0 0 0 0 -2.2027 0.8304 -0.0850 C 0 0 0 0 0 -0.3268 2.3268 0.0775 O 0 0 0 0 0 1.4108 0.2407 2.2318 H 0 0 0 0 0 1.6699 1.7899 1.4456 H 0 0 0 0 0 2.9918 0.6231 1.5119 H 0 0 0 0 0 1.6214 0.4456 -2.0854 H 0 0 0 0 0 1.7958 1.9123 -1.1349 H 0 0 0 0 0 3.1233 0.7510 -1.1825 H 0 0 0 0 0 1.5555 -1.8435 -0.9083 H 0 0 0 0 0 2.9918 -1.4457 0.0603 H 0 0 0 0 0 1.4701 -1.9266 0.8429 H 0 0 0 0 0 -2.4002 0.3013 -1.0207 H 0 0 0 0 0 -2.4876 0.2161 0.7729 H 0 0 0 0 0 -2.7996 1.7468 -0.0705 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 4 10 1 0 0 0 4 11 1 0 0 0 5 12 1 0 0 0 5 13 1 0 0 0 5 14 1 0 0 0 6 15 1 0 0 0 6 16 1 0 0 0 6 17 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 M END > Acetic acid, 1,1-dimethylethyl ester > 540-88-5 > Test > 0.97 > -12.26 > 115.47 > 2 > 1.38 > 0.45 > 5.92E-02 $$$$ OpenBabel06010912283D Structure written by MMmdl. 17 17 0 0 0 0 0 0 0 0999 V2000 0.0133 -0.0084 -0.0572 C 0 0 0 0 0 1.4117 0.0020 -0.0869 C 0 0 0 0 0 -0.7212 1.2357 -0.1439 N 0 3 0 0 0 -0.7289 -1.1923 0.0529 C 0 0 0 0 0 2.0722 -1.2348 -0.0145 C 0 0 0 0 0 2.0488 1.2102 -0.1660 O 0 0 0 0 0 -1.2954 1.6158 0.8855 O 0 0 0 0 0 -0.7730 1.7846 -1.2523 O 0 5 0 0 0 -0.0568 -2.4095 0.1259 C 0 0 0 0 0 3.5371 -1.3139 -0.0417 N 0 3 0 0 0 1.3400 -2.4351 0.0901 C 0 0 0 0 0 4.0628 -2.4306 0.0514 O 0 0 0 0 0 4.1627 -0.2483 -0.1574 O 0 5 0 0 0 -1.8169 -1.1676 0.0802 H 0 0 0 0 0 3.0231 1.0957 -0.2125 H 0 0 0 0 0 -0.6175 -3.3391 0.2102 H 0 0 0 0 0 1.8442 -3.3997 0.1477 H 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 4 14 1 0 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 15 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 11 17 1 0 0 0 M END > Phenol, 2,6-dinitro- > 573-56-8 > Test > 1.11 > -12.26 > 96.15 > 5 > 1.91 > -0.67 > -1.2 $$$$ OpenBabel06010912283D Structure written by MMmdl. 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0074 0.1210 -0.0238 N 0 0 0 0 0 1.1529 0.0790 -0.0154 C 0 0 0 0 0 2.5862 0.0250 -0.0086 C 0 0 0 0 0 3.2964 -0.5885 -1.0589 C 0 0 0 0 0 2.6723 -1.1719 -2.1518 N 0 0 0 0 0 4.6967 -0.6081 -0.9929 C 0 0 0 0 0 5.3772 -0.0352 0.0852 C 0 0 0 0 0 4.6598 0.5663 1.1135 C 0 0 0 0 0 5.4953 1.2716 2.4407 Cl 0 0 0 0 0 3.2692 0.6003 1.0738 C 0 0 0 0 0 1.6629 -1.1845 -2.2466 H 0 0 0 0 0 3.2139 -1.6044 -2.8890 H 0 0 0 0 0 5.2748 -1.0741 -1.7880 H 0 0 0 0 0 6.4636 -0.0636 0.1127 H 0 0 0 0 0 2.7155 1.0730 1.8826 H 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 M END > Benzonitrile, 2-amino-5-chloro- > 5922-60-1 > Test > 1.26 > -12.45 > 81.43 > 3 > 1.91 > -0.73 > -1.31 $$$$ OpenBabel06010911343D Structure written by MMmdl. 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0193 -0.0029 -0.0133 C 0 0 0 0 0 1.4827 0.0169 -0.0122 C 0 0 0 0 0 2.2117 1.2165 0.0160 C 0 0 0 0 0 2.1899 -1.1954 -0.0401 C 0 0 0 0 0 1.4223 2.7530 0.0514 Cl 0 0 0 0 0 3.6110 1.2008 0.0162 C 0 0 0 0 0 3.5823 -1.2002 -0.0396 C 0 0 0 0 0 4.3013 -0.0115 -0.0117 C 0 0 0 0 0 4.2106 -2.4096 -0.0674 O 0 0 0 0 0 -0.4082 0.4732 0.8925 H 0 0 0 0 0 -0.4068 -1.0272 -0.0372 H 0 0 0 0 0 -0.4074 0.5147 -0.8963 H 0 0 0 0 0 1.6603 -2.1451 -0.0623 H 0 0 0 0 0 4.1683 2.1341 0.0381 H 0 0 0 0 0 5.3865 -0.0067 -0.0111 H 0 0 0 0 0 5.1710 -2.2639 -0.0635 H 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 4 13 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 15 1 0 0 0 9 16 1 0 0 0 M END > Phenol, 4-chloro-3-methyl- > 59-50-7 > Test > 0.96 > -12.19 > 98.19 > 2 > 3.1 > -1.42 > -1 $$$$ OpenBabel06010912283D Structure written by MMmdl. 14 14 0 0 0 0 0 0 0 0999 V2000 0.0017 0.0174 0.0512 C 0 0 0 0 0 1.3984 0.0116 0.0628 C 0 0 0 0 0 -0.6631 1.2451 0.0094 C 0 0 0 0 0 -0.7086 -1.1657 0.1411 N 0 0 0 0 0 2.1190 1.2077 0.0052 C 0 0 0 0 0 0.0525 2.4442 -0.0483 C 0 0 0 0 0 1.4451 2.4251 -0.0529 C 0 0 0 0 0 1.9404 -0.9284 0.1163 H 0 0 0 0 0 -1.7489 1.2791 0.0207 H 0 0 0 0 0 -1.7161 -1.1619 0.0668 H 0 0 0 0 0 -0.2269 -2.0530 0.1053 H 0 0 0 0 0 3.2053 1.1863 0.0097 H 0 0 0 0 0 -0.4793 3.3910 -0.0857 H 0 0 0 0 0 2.0034 3.3562 -0.0961 H 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 8 1 0 0 0 3 6 1 0 0 0 3 9 1 0 0 0 4 10 1 0 0 0 4 11 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 M END > Benzenamine > 62-53-3 > Test > 0.96 > -12.54 > 227.88 > 1 > 0.9 > 5.21E-02 > 0.38 $$$$ OpenBabel06010912283D Structure written by MMmdl. 15 15 0 0 0 0 0 0 0 0999 V2000 0.0163 0.0118 -0.0000 C 0 0 0 0 0 1.4918 0.0056 -0.0000 C 0 0 0 0 0 2.0985 1.2250 -0.0001 O 0 0 0 0 0 2.4389 -0.9953 -0.0000 C 0 0 0 0 0 3.4424 1.0032 -0.0001 C 0 0 0 0 0 3.6995 -0.3506 -0.0001 C 0 0 0 0 0 4.3010 2.2031 -0.0002 C 0 0 0 0 0 -0.3645 0.5269 0.8871 H 0 0 0 0 0 -0.3645 0.5248 -0.8884 H 0 0 0 0 0 -0.3808 -1.0080 0.0012 H 0 0 0 0 0 2.2436 -2.0583 0.0000 H 0 0 0 0 0 4.6757 -0.8145 -0.0001 H 0 0 0 0 0 5.3603 1.9281 0.0016 H 0 0 0 0 0 4.1058 2.8137 0.8866 H 0 0 0 0 0 4.1083 2.8117 -0.8889 H 0 0 0 0 0 1 2 1 0 0 0 1 8 1 0 0 0 1 9 1 0 0 0 1 10 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 12 1 0 0 0 7 13 1 0 0 0 7 14 1 0 0 0 7 15 1 0 0 0 M END > Furan, 2,5-dimethyl- > 625-86-5 > Test > 1.03 > -12.18 > 117.34 > 1 > 2.62 > -0.13 > -0.8 $$$$ OpenBabel06010911343D Structure written by MMmdl. 26 27 0 0 0 0 0 0 0 0999 V2000 0.1795 0.7652 -1.1908 O 0 0 0 0 0 0.9139 -0.0477 -0.3133 C 0 0 0 0 0 -0.7803 1.6921 -0.7266 C 0 0 0 0 0 0.6819 0.1398 1.0289 N 0 0 0 0 0 1.7168 -0.8667 -0.7486 O 0 0 0 0 0 -0.3997 3.0140 -0.4164 C 0 0 0 0 0 -2.0971 1.2441 -0.6192 C 0 0 0 0 0 1.3863 -0.6284 2.0187 C 0 0 0 0 0 -1.4024 3.8928 0.0539 C 0 0 0 0 0 0.9201 3.4952 -0.5471 C 0 0 0 0 0 -3.0720 2.1209 -0.1596 C 0 0 0 0 0 -2.7265 3.4324 0.1785 C 0 0 0 0 0 -1.0607 5.2138 0.3868 C 0 0 0 0 0 1.2415 4.8111 -0.2122 C 0 0 0 0 0 0.2521 5.6689 0.2560 C 0 0 0 0 0 0.0355 0.8543 1.3298 H 0 0 0 0 0 -2.3563 0.2248 -0.8907 H 0 0 0 0 0 0.9685 -0.4016 3.0022 H 0 0 0 0 0 1.2771 -1.6949 1.8035 H 0 0 0 0 0 2.4455 -0.3587 1.9926 H 0 0 0 0 0 1.7091 2.8448 -0.9199 H 0 0 0 0 0 -4.1035 1.7901 -0.0675 H 0 0 0 0 0 -3.5070 4.1027 0.5345 H 0 0 0 0 0 -1.8199 5.9037 0.7491 H 0 0 0 0 0 2.2635 5.1648 -0.3220 H 0 0 0 0 0 0.4997 6.6953 0.5147 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 4 16 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 7 17 1 0 0 0 8 18 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 12 1 0 0 0 9 13 2 0 0 0 10 14 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 M END > 1-Naphthalenol, Methylcarbamate > 63-25-2 > Test > 1.02 > -12.17 > 287.3 > 3 > 2.36 > -1.36 > -1.3 $$$$ OpenBabel06010911343D Structure written by MMmdl. 22 22 0 0 0 0 0 0 0 0999 V2000 -0.3143 -0.1916 -0.0381 C 0 0 0 0 0 1.1447 -0.2668 -0.4892 C 0 0 0 0 0 -0.8238 1.2283 -0.0335 C 0 0 0 0 0 1.6519 -1.7002 -0.4915 C 0 0 0 0 0 -1.4131 1.7747 -1.1820 C 0 0 0 0 0 -0.6892 2.0286 1.1102 C 0 0 0 0 0 -1.8693 3.0937 -1.1820 C 0 0 0 0 0 -1.1457 3.3487 1.1105 C 0 0 0 0 0 -1.7335 3.8694 -0.0376 C 0 0 0 0 0 -2.1924 5.1528 -0.0813 O 0 0 0 0 0 -0.4227 -0.6201 0.9664 H 0 0 0 0 0 -0.9459 -0.8026 -0.6955 H 0 0 0 0 0 1.2509 0.1532 -1.4969 H 0 0 0 0 0 1.7768 0.3366 0.1736 H 0 0 0 0 0 1.0645 -2.3229 -1.1737 H 0 0 0 0 0 2.6964 -1.7321 -0.8166 H 0 0 0 0 0 1.5944 -2.1381 0.5101 H 0 0 0 0 0 -1.5196 1.1767 -2.0840 H 0 0 0 0 0 -0.2258 1.6257 2.0080 H 0 0 0 0 0 -2.3275 3.5142 -2.0723 H 0 0 0 0 0 -1.0328 3.9487 2.0076 H 0 0 0 0 0 -2.0315 5.5662 0.7824 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 11 1 0 0 0 1 12 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 2 14 1 0 0 0 3 5 1 0 0 0 3 6 2 0 0 0 4 15 1 0 0 0 4 16 1 0 0 0 4 17 1 0 0 0 5 7 2 0 0 0 5 18 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 M END > Phenol, 4-propyl- > 645-56-7 > Test > 0.97 > -12.14 > 111.4 > 1 > 3.2 > -1.09 > -0.97 $$$$ OpenBabel06010912283D Structure written by MMmdl. 10 9 0 0 0 0 0 0 0 0999 V2000 0.0109 0.0172 -0.0001 C 0 0 0 0 0 1.5155 0.0005 0.0121 C 0 0 0 0 0 -0.6509 1.3686 -0.0121 C 0 0 0 0 0 -0.6459 -1.0228 -0.0003 O 0 0 0 0 0 1.8801 0.5074 0.9089 H 0 0 0 0 0 1.8728 -1.0329 0.0201 H 0 0 0 0 0 1.8946 0.4986 -0.8836 H 0 0 0 0 0 -0.3643 1.9247 0.8839 H 0 0 0 0 0 -0.3497 1.9160 -0.9086 H 0 0 0 0 0 -1.7376 1.2470 -0.0203 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 3 9 1 0 0 0 3 10 1 0 0 0 M END > 2-Propanone > 67-64-1 > Test > 1.07 > -12.27 > 51.53 > 1 > -0.24 > 2.09 > 1.05 $$$$ OpenBabel06010912283D Structure written by MMmdl. 15 14 0 0 0 0 0 0 0 0999 V2000 0.2395 0.8050 -0.7877 C 0 0 0 0 0 0.9717 0.1162 0.3603 C 0 0 0 0 0 -0.7420 1.8519 -0.2804 C 0 0 0 0 0 1.9510 -0.9286 -0.1504 C 0 0 0 0 0 -1.3881 2.4536 -1.3938 O 0 0 0 0 0 0.9589 1.2802 -1.4664 H 0 0 0 0 0 -0.2991 0.0652 -1.3931 H 0 0 0 0 0 1.5163 0.8595 0.9541 H 0 0 0 0 0 0.2479 -0.3655 1.0280 H 0 0 0 0 0 -1.5040 1.3955 0.3594 H 0 0 0 0 0 -0.2230 2.6327 0.2846 H 0 0 0 0 0 2.7086 -0.4735 -0.7964 H 0 0 0 0 0 2.4642 -1.4092 0.6884 H 0 0 0 0 0 1.4332 -1.7054 -0.7220 H 0 0 0 0 0 -2.0068 3.1155 -1.0409 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 3 11 1 0 0 0 4 12 1 0 0 0 4 13 1 0 0 0 4 14 1 0 0 0 5 15 1 0 0 0 M END > butan-1-ol > 71-36-3 > Test > 0.97 > -12.14 > 30.92 > 1 > 0.88 > 1.37 > 0.67 $$$$ OpenBabel06010912283D Structure written by MMmdl. 18 17 0 0 0 0 0 0 0 0999 V2000 0.5462 0.2131 -0.1976 C 0 0 0 0 0 0.9367 -0.3676 -1.5550 C 0 0 0 0 0 0.5919 1.7407 -0.2124 C 0 0 0 0 0 0.8938 -1.8891 -1.5487 C 0 0 0 0 0 0.2035 2.3228 1.1374 C 0 0 0 0 0 1.2659 -2.3644 -2.8350 O 0 0 0 0 0 -0.4638 -0.1218 0.0684 H 0 0 0 0 0 1.2263 -0.1674 0.5742 H 0 0 0 0 0 1.9437 -0.0340 -1.8354 H 0 0 0 0 0 0.2670 0.0113 -2.3372 H 0 0 0 0 0 -0.0895 2.1264 -0.9796 H 0 0 0 0 0 1.6008 2.0807 -0.4736 H 0 0 0 0 0 -0.1143 -2.2505 -1.3223 H 0 0 0 0 0 1.5927 -2.2966 -0.8114 H 0 0 0 0 0 -0.8138 2.0278 1.4138 H 0 0 0 0 0 0.8858 1.9818 1.9227 H 0 0 0 0 0 0.2430 3.4161 1.1043 H 0 0 0 0 0 1.2297 -3.3355 -2.8016 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 1 0 0 0 1 8 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 2 10 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 3 12 1 0 0 0 4 6 1 0 0 0 4 13 1 0 0 0 4 14 1 0 0 0 5 15 1 0 0 0 5 16 1 0 0 0 5 17 1 0 0 0 6 18 1 0 0 0 M END > 1-Pentanol > 71-41-0 > Test > 0.97 > -12.14 > 27.67 > 1 > 1.56 > 0.73 > 0.25 $$$$ OpenBabel06010912283D Structure written by MMmdl. 21 21 0 0 0 0 0 0 0 0999 V2000 -2.3733 -2.2786 0.6514 C 0 0 0 0 0 -3.1594 -2.4003 -0.2490 C 0 0 0 0 0 -1.4118 -2.1217 1.7629 C 0 0 0 0 0 -1.9696 -1.1975 2.6992 O 0 0 0 0 0 -0.0762 -1.5475 1.2647 C 0 0 0 0 0 -1.1943 -3.4511 2.4999 C 0 0 0 0 0 0.7433 -2.5543 0.4580 C 0 0 0 0 0 -0.3737 -4.4557 1.6915 C 0 0 0 0 0 0.9500 -3.8555 1.2275 C 0 0 0 0 0 -3.8602 -2.5123 -1.0441 H 0 0 0 0 0 -2.2402 -0.4127 2.1929 H 0 0 0 0 0 0.5169 -1.2146 2.1276 H 0 0 0 0 0 -0.2458 -0.6451 0.6628 H 0 0 0 0 0 -2.1577 -3.9000 2.7757 H 0 0 0 0 0 -0.6812 -3.2564 3.4518 H 0 0 0 0 0 0.2416 -2.7667 -0.4936 H 0 0 0 0 0 1.7172 -2.1173 0.2096 H 0 0 0 0 0 -0.9488 -4.7930 0.8209 H 0 0 0 0 0 -0.1784 -5.3441 2.3030 H 0 0 0 0 0 1.5881 -3.6648 2.0992 H 0 0 0 0 0 1.4808 -4.5769 0.5961 H 0 0 0 0 0 1 2 3 0 0 0 1 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 11 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 5 13 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 6 15 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 19 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 M END > Cyclohexanol, 1-ethynyl- > 78-27-3 > Test > 1.06 > -12.18 > 52.28 > 1 > 1.73 > 0.31 > -0.2 $$$$ OpenBabel06010912283D Structure written by MMmdl. 8 7 0 0 0 0 0 0 0 0999 V2000 -0.0075 -0.0057 0.0444 C 0 0 0 0 0 1.5170 0.0265 0.0279 C 0 0 0 0 0 -0.6493 1.6257 -0.3063 Cl 0 0 0 0 0 -0.6634 -1.1477 -1.1607 Cl 0 0 0 0 0 2.2283 -1.5118 0.5927 Cl 0 0 0 0 0 -0.3897 -0.2992 1.0266 H 0 0 0 0 0 1.9097 0.2240 -0.9750 H 0 0 0 0 0 1.8960 0.8039 0.6992 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 6 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 2 8 1 0 0 0 M END > 1,1,2-trichloroethane > 79-00-5 > Test > 0.97 > -11.31 > 65.56 > 3 > 2.05 > -0.21 > -0.71 $$$$ OpenBabel06010912283D Structure written by MMmdl. 28 28 0 0 0 0 0 0 0 0999 V2000 1.2563 0.7365 1.3090 C 0 0 0 0 0 1.3624 -0.0727 0.1584 C 0 0 0 0 0 0.5141 1.9220 1.3065 C 0 0 0 0 0 0.6936 0.3636 -0.9987 C 0 0 0 0 0 -0.1345 2.3179 0.1460 C 0 0 0 0 0 -0.0495 1.5488 -1.0042 C 0 0 0 0 0 -0.8693 3.4645 0.0949 O 0 0 0 0 0 2.1885 -1.3730 0.1992 C 0 0 0 0 0 1.6875 -2.3262 1.3277 C 0 0 0 0 0 0.2449 -2.8028 1.1843 C 0 0 0 0 0 3.6630 -1.0048 0.5005 C 0 0 0 0 0 2.1989 -2.1487 -1.1400 C 0 0 0 0 0 1.7568 0.4509 2.2316 H 0 0 0 0 0 0.4583 2.5140 2.2141 H 0 0 0 0 0 0.7308 -0.2027 -1.9249 H 0 0 0 0 0 -0.5597 1.8676 -1.9087 H 0 0 0 0 0 -0.8358 3.8902 0.9669 H 0 0 0 0 0 1.7911 -1.8464 2.3088 H 0 0 0 0 0 2.3340 -3.2133 1.3646 H 0 0 0 0 0 -0.0206 -3.4375 2.0364 H 0 0 0 0 0 -0.4591 -1.9661 1.1641 H 0 0 0 0 0 0.1043 -3.3985 0.2782 H 0 0 0 0 0 4.0576 -0.3059 -0.2468 H 0 0 0 0 0 4.3020 -1.8957 0.4930 H 0 0 0 0 0 3.7798 -0.5345 1.4832 H 0 0 0 0 0 2.7750 -3.0776 -1.0521 H 0 0 0 0 0 1.1911 -2.4212 -1.4703 H 0 0 0 0 0 2.6608 -1.5588 -1.9409 H 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 13 1 0 0 0 2 4 2 0 0 0 2 8 1 0 0 0 3 5 1 0 0 0 3 14 1 0 0 0 4 6 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 16 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 19 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 M END > 4-(1,1-dimethylpropyl)phenol > 80-46-6 > Test > 0.97 > -12.16 > 88.81 > 1 > 3.98 > -1.8 > -1.41 $$$$ OpenBabel06010911213D Structure written by MMmdl. 28 27 0 0 0 0 0 0 0 0999 V2000 0.2490 0.5614 1.1438 C 0 0 0 0 0 1.7616 0.6311 1.3567 C 0 0 0 0 0 -0.3053 1.8974 0.6543 C 0 0 0 0 0 2.3167 -0.7072 1.8473 C 0 0 0 0 0 -1.8074 1.8590 0.4346 C 0 0 0 0 0 3.8299 -0.6378 2.0595 C 0 0 0 0 0 -2.4399 3.1390 -0.0468 C 0 0 0 0 0 -2.4857 0.8520 0.6317 O 0 0 0 0 0 4.3843 -1.9749 2.5503 C 0 0 0 0 0 5.8885 -1.9105 2.7618 C 0 0 0 0 0 0.0142 -0.2247 0.4153 H 0 0 0 0 0 -0.2438 0.2790 2.0825 H 0 0 0 0 0 2.2525 0.9098 0.4163 H 0 0 0 0 0 1.9939 1.4151 2.0877 H 0 0 0 0 0 0.1666 2.1719 -0.2956 H 0 0 0 0 0 -0.0928 2.6814 1.3895 H 0 0 0 0 0 1.8262 -0.9857 2.7879 H 0 0 0 0 0 2.0839 -1.4914 1.1167 H 0 0 0 0 0 4.0630 0.1468 2.7897 H 0 0 0 0 0 4.3205 -0.3596 1.1188 H 0 0 0 0 0 -3.5174 2.9960 -0.1666 H 0 0 0 0 0 -2.0112 3.4189 -1.0121 H 0 0 0 0 0 -2.2683 3.9307 0.6866 H 0 0 0 0 0 4.1570 -2.7623 1.8222 H 0 0 0 0 0 3.9004 -2.2553 3.4932 H 0 0 0 0 0 6.1476 -1.1532 3.5087 H 0 0 0 0 0 6.4057 -1.6645 1.8289 H 0 0 0 0 0 6.2636 -2.8767 3.1135 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 11 1 0 0 0 1 12 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 2 14 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 3 16 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 4 18 1 0 0 0 5 7 1 0 0 0 5 8 2 0 0 0 6 9 1 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 M END > 2-Nonanone > 821-55-6 > Test > 1 > -12.13 > 58.21 > 1 > 3.14 > -0.97 > -0.95 $$$$ OpenBabel06010911343D Structure written by MMmdl. 24 25 0 0 0 0 0 0 0 0999 V2000 -0.0559 0.3068 0.2271 C 0 0 0 0 0 1.2969 0.5530 0.1642 O 0 0 0 0 0 -1.0140 1.3111 0.0556 C 0 0 0 0 0 -0.4491 -0.9931 0.5483 C 0 0 0 0 0 1.7556 1.2842 -0.9080 C 0 0 0 0 0 -2.3717 1.0038 0.1683 C 0 0 0 0 0 -1.8054 -1.2996 0.6603 C 0 0 0 0 0 1.3959 0.9956 -2.2270 C 0 0 0 0 0 2.6714 2.3010 -0.6363 C 0 0 0 0 0 -2.7547 -0.3014 0.4667 C 0 0 0 0 0 1.9262 1.7545 -3.2713 C 0 0 0 0 0 3.2002 3.0581 -1.6821 C 0 0 0 0 0 -4.0688 -0.6449 0.5861 O 0 0 0 0 0 2.8244 2.7870 -2.9983 C 0 0 0 0 0 -0.7102 2.3319 -0.1595 H 0 0 0 0 0 0.2980 -1.7656 0.7060 H 0 0 0 0 0 -3.1068 1.7894 0.0270 H 0 0 0 0 0 -2.1202 -2.3107 0.9016 H 0 0 0 0 0 0.7123 0.1808 -2.4487 H 0 0 0 0 0 2.9690 2.5047 0.3885 H 0 0 0 0 0 1.6446 1.5356 -4.2980 H 0 0 0 0 0 3.9084 3.8552 -1.4715 H 0 0 0 0 0 -4.6112 0.1465 0.4355 H 0 0 0 0 0 3.2390 3.3751 -3.8133 H 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 3 15 1 0 0 0 4 7 1 0 0 0 4 16 1 0 0 0 5 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 6 17 1 0 0 0 7 10 2 0 0 0 7 18 1 0 0 0 8 11 2 0 0 0 8 19 1 0 0 0 9 12 1 0 0 0 9 20 1 0 0 0 10 13 1 0 0 0 11 14 1 0 0 0 11 21 1 0 0 0 12 14 2 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 M END > p-Phenoxyphenol > 831-82-3 > Test > 0.96 > -12.54 > 342.87 > 2 > 3.75 > -1.58 > -1.84 $$$$ OpenBabel06010912283D Structure written by MMmdl. 31 32 0 0 0 0 0 0 0 0999 V2000 0.2368 -1.2298 5.2912 C 0 0 0 0 0 1.1000 -2.2893 5.0152 C 0 0 0 0 0 1.6290 -2.4447 3.7298 C 0 0 0 0 0 -0.0956 -0.3283 4.2820 C 0 0 0 0 0 0.4438 -0.5003 3.0017 C 0 0 0 0 0 1.3034 -1.5464 2.7067 C 0 0 0 0 0 1.8545 -1.7403 1.4351 N 0 0 0 0 0 1.5843 -0.9446 0.5106 N 0 0 0 0 0 0.7428 0.1145 0.7015 N 0 0 0 0 0 0.1329 0.4109 1.9046 C 0 0 0 0 0 0.5175 0.9717 -0.4453 C 0 0 0 0 0 1.7560 2.2841 -0.5257 S 0 0 0 0 0 0.7385 3.7162 -1.6725 P 0 0 0 0 0 -0.6240 1.3611 2.0872 O 0 0 0 0 0 0.1980 2.8882 -2.9670 O 0 0 0 0 0 -0.6529 3.5356 -3.8946 C 0 0 0 0 0 -0.6870 3.9890 -0.9386 O 0 0 0 0 0 -0.7001 4.6620 0.3069 C 0 0 0 0 0 1.6742 5.3558 -2.1635 S 0 0 0 0 0 -0.1751 -1.1065 6.2902 H 0 0 0 0 0 1.3637 -2.9953 5.7996 H 0 0 0 0 0 2.3028 -3.2734 3.5229 H 0 0 0 0 0 -0.7675 0.5014 4.4897 H 0 0 0 0 0 -0.4813 1.4119 -0.3757 H 0 0 0 0 0 0.5570 0.3711 -1.3600 H 0 0 0 0 0 -0.0603 4.1477 -4.5789 H 0 0 0 0 0 -1.1747 2.7712 -4.4763 H 0 0 0 0 0 -1.3974 4.1551 -3.3881 H 0 0 0 0 0 -0.5988 5.7384 0.1473 H 0 0 0 0 0 -1.6594 4.4697 0.7943 H 0 0 0 0 0 0.1003 4.3069 0.9602 H 0 0 0 0 0 1 2 1 0 0 0 1 4 2 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 6 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 14 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 13 19 2 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END >