157009745 -OEChem-03242317223D 98102 0 1 0 0 0 0 0999 V2000 -3.4690 0.4427 0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 1.1366 -1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2466 1.1504 2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1224 0.6264 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 -2.2045 0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9579 -2.5101 -0.7624 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4560 -2.4186 -0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0936 -1.0828 0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5586 -0.9867 0.6413 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8158 -1.0454 -0.0737 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1342 -1.8065 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 -1.2190 -0.6813 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0317 -0.7732 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 -1.5886 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -2.6781 -1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -1.2615 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -2.5709 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 0.4393 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 -3.4763 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2050 -0.9373 0.5419 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7530 -1.0275 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 -2.0218 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 0.6764 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 0.3637 0.0395 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9751 0.2259 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -0.7797 2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 1.5893 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0927 2.7200 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 0.8438 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1520 3.3815 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8267 3.0920 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 0.8634 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3735 3.9122 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5353 4.5090 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6338 0.6237 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0706 0.6242 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4894 0.8890 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0121 0.3615 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8497 0.8913 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3724 0.3638 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7912 0.6287 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3753 0.0337 2.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -3.5389 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 -3.2397 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 -0.2827 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 -0.1126 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -1.4629 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 -2.7064 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.4480 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -0.6727 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 0.2141 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 -2.0765 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -0.6626 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -3.6749 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -1.9605 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 -2.0971 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1847 -0.3760 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -2.6809 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -3.3993 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 1.1868 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 0.6362 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 -3.7614 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0462 -4.3224 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 -3.3973 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7877 -1.8446 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -1.7995 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -1.1606 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -3.0435 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -1.8034 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -2.0330 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 0.0837 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 1.7207 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 1.1168 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1380 0.0346 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 0.2590 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3617 -0.0080 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -1.7032 2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0518 -0.4596 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 1.5985 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1613 1.8040 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 2.6193 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 3.9042 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0608 2.5902 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 1.0441 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 4.7723 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8087 3.1335 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1489 4.2368 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1524 5.3141 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 4.1421 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2796 4.9414 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3890 0.4265 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7979 1.1016 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7049 0.1531 -2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0952 0.1574 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6221 0.4243 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7061 0.4010 3.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4110 -0.4694 3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1212 -0.6717 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 29 1 0 0 0 0 2 29 2 0 0 0 0 3 39 1 0 0 0 0 3 42 1 0 0 0 0 4 41 1 0 0 0 0 4 95 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 45 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 23 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 65 1 0 0 0 0 21 24 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 24 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 73 1 0 0 0 0 25 27 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 28 1 0 0 0 0 27 79 1 0 0 0 0 27 80 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 32 35 2 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 35 36 1 0 0 0 0 35 91 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 92 1 0 0 0 0 38 40 2 0 0 0 0 38 93 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 94 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 M END > 157009745 > 1.2 > 2 41 79 60 16 33 37 61 65 45 56 92 78 24 53 47 80 7 14 91 74 34 44 71 8 48 38 84 36 89 59 28 75 21 10 85 95 30 9 62 72 35 40 63 39 81 46 58 77 29 13 27 69 32 52 86 15 11 19 96 12 67 31 90 22 55 43 26 82 76 51 49 87 23 20 93 57 70 64 97 94 68 3 88 25 1 73 42 4 98 18 17 50 54 83 66 99 5 6 > 27 1 -0.43 2 -0.57 24 0.28 27 0.14 28 -0.28 29 0.71 3 -0.36 30 0.14 31 -0.3 32 -0.14 35 -0.18 36 0.03 37 -0.15 38 -0.15 39 0.08 4 -0.53 40 -0.15 41 0.08 42 0.28 82 0.15 83 0.15 84 0.15 91 0.15 92 0.15 93 0.15 94 0.15 95 0.45 > 12.2 > 12 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 31 hydrophobe 1 4 donor 3 30 33 34 hydrophobe 5 20 25 27 28 30 hydrophobe 5 5 6 10 14 16 rings 6 36 37 38 39 40 41 rings 6 5 6 7 8 11 13 rings 6 7 8 9 12 15 17 rings 6 9 12 18 21 23 24 rings > 42 > 6 > 3 > 1 > 0 > 0 > 1 > -1 > 095BC75100000002 > 148.676 > 61.141 > 10162869 55 14851614267249075203 10168742 298 14405191698379686364 10209105 3 9583529715059215436 10299344 5 17131825436227339135 10533779 1 18339920541754231640 10666366 153 12967132696779820313 11421887 21 18201446913623291280 11607047 141 8502652606789194654 11621639 148 17967254230333958341 11828042 226 18201435943073687152 11966995 16 13614531757733659276 11966995 178 16486967397800380802 12089408 11 17346594133159925183 12133447 93 15410895142004852253 12144603 126 17846779607364750173 12559415 193 12031518649154540323 12559415 86 11095892588495600059 13383665 225 16629978650374188049 13617811 41 18060133224632857472 14142895 15 18413105065440438349 14400156 266 15554455093872701051 14617042 71 18413390955601954788 14747281 78 18271241716656270112 15065858 18 17749669602992804775 15461852 350 15792023225892183447 15840311 113 18334575729583489814 16728433 110 18260265236230914933 16758388 162 12035452743806706118 16992787 43 18272934933633260001 17686467 74 17676206845737193605 19302320 297 17676765483744247676 20105231 36 15410605970383671767 20771845 171 17988645152133592198 21033648 29 17168141283301495674 21792934 111 13479133471334120406 21792938 79 18413112775007378041 22149856 69 16486406569419053707 23528521 120 18260820519709911221 3525247 94 14490196003711941929 4112364 45 18260539023295247958 4149490 64 17531527560229416923 4173938 188 17894355493305942851 4258327 124 18342175591976536006 437795 160 16153714232784371329 439807 62 9799689316530005182 44426699 302 17822579407714005060 45270241 37 17845939528730753278 474113 269 8286206058621397732 54583773 228 18270676580084310959 57303763 39 18201435948645215903 6081469 158 10663816382345532715 6204607 403 18130793360524424921 9962374 69 18410006651429118207 > 840.86 43.62 3.94 2.02 96.31 2.5 -0.47 40.81 -3.13 -17.05 0.24 2.1 -0.25 -0.7 > 1763.429 > 471.7 > 2 5 10 $$$$