70035104 -OEChem-05052414143D 71 73 0 1 0 0 0 0 0999 V2000 2.0445 -3.1099 -3.9206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 1.0121 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 0.8353 1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 -2.9979 3.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 3.4115 2.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 2.6650 2.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 1.4098 -0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 2.7972 -2.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 1.1155 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -0.8583 -0.2408 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 3.1911 -0.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 -2.7034 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 1.3196 -0.2049 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2983 -1.6371 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 2.7835 0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9841 0.4155 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -0.3782 0.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0636 -1.4282 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.1592 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 -2.0328 2.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5146 -3.4345 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 -3.7421 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 3.6789 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -0.5190 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 2.9379 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -2.2780 -2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -1.6744 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -2.7980 -3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 0.3842 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -2.4845 -2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -1.5664 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 3.1604 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 0.2401 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -1.7106 2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 -0.8073 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 3.6118 -2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 1.4545 -1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 0.8959 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 1.2005 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0911 -0.9370 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -2.0709 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 -0.7686 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -1.3070 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -1.5193 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 -3.9017 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 -4.2257 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3125 -2.7397 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2684 -4.1658 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 -4.5849 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 -3.3334 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 3.4961 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 3.5389 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 4.7384 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 3.5053 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 -2.5174 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 -1.4731 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -3.4314 -3.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -2.2795 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -2.5165 4.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 -2.5270 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 3.5012 3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8687 -0.9817 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8048 2.8654 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 3.7277 -3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 4.5734 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 1.7874 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 0.4772 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 2.1861 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 1.6832 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1668 -0.0595 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8555 0.9973 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 59 1 0 0 0 0 5 25 1 0 0 0 0 5 61 1 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 37 1 0 0 0 0 8 32 2 0 0 0 0 9 33 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 54 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 33 1 0 0 0 0 31 34 2 0 0 0 0 31 58 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > 70035104 > 1.2 > 1 34 19 28 35 36 21 8 22 37 6 2 13 30 32 14 20 29 25 33 26 15 11 24 12 27 23 31 17 3 4 18 16 9 7 10 5 > 43 1 -0.18 10 -0.48 11 -0.73 13 0.34 14 0.3 15 0.36 16 0.57 17 0.57 18 0.12 19 -0.14 2 -0.56 20 0.28 24 -0.14 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.18 31 -0.15 32 0.57 33 0.08 34 -0.15 35 -0.15 36 0.06 37 0.28 38 0.28 4 -0.68 5 -0.65 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.57 60 0.15 61 0.5 62 0.15 7 -0.36 8 -0.57 9 -0.36 > 10.8 > 15 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 21 22 hydrophobe 3 5 6 25 anion 6 18 19 26 27 28 30 rings 6 24 29 31 33 34 35 rings 7 2 10 13 16 17 18 19 rings > 38 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 042CA6A000000001 > 155.6951 > 76.23 > 10165383 225 16988016001824320978 10305334 12 17831278524796178730 10906281 52 18342461400775721201 11578080 2 17273161027846407059 11763715 3 17241915209355452294 12160290 23 18342457015065323589 12422481 6 18058190408787236706 12788726 201 18266998661585484810 13149001 5 17409677362097782350 133893 2 17261292113346575943 13911987 19 17987498369283450764 14400156 147 16088728899363644354 14856354 85 18263367065796842210 14955137 171 17625004976215181399 15775530 1 17986404282156931286 19315092 285 16951948751947196106 19319366 153 17253163428378102356 20600515 1 18118707601973878435 23419403 2 14613407392194201863 23598288 3 18337371791299213246 3380486 145 18059574732691933047 3493558 16 17168699872749879815 35225 105 17754766869330423715 352729 6 18200584792271891036 376196 1 17695316223829249136 4409770 3 18200859747387812116 469060 322 17702930548236647879 497634 4 17531236263094424838 57527306 92 17688903107601337948 6669772 16 17832688094349451655 9981440 41 17629741406235718682 > 726.98 8.67 5.61 3.42 12.14 2.1 -1.52 0.4 3.86 -6.73 -1.3 -0.81 -2.63 2.91 > 1541.731 > 406.2 > 2 5 10 $$$$