71499572 -OEChem-04252406583D 77 79 0 1 0 0 0 0 0999 V2000 -2.3866 2.5554 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -1.1107 -2.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 3.1096 -1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -1.0210 -1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -1.4417 0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 0.7248 -0.7972 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -3.0460 -0.7787 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 1.6373 0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9513 0.2171 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 2.2173 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 1.6370 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 -0.3770 -1.0715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0756 3.5476 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -0.3033 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 3.4114 1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 2.4685 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 2.5237 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 -1.8187 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 0.7915 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -0.0713 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 -1.8880 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.0206 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 -0.9260 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 3.3609 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7767 -0.8572 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6119 -1.7340 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 -3.3729 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 3.2919 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0920 -1.6981 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2973 -2.7941 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9322 -2.5414 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 -3.3537 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9752 -1.1346 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4748 -2.2761 2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0699 0.2924 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -0.4100 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 0.2052 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 1.5108 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 2.3509 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 0.2132 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 3.9163 3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 4.3035 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 3.0517 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 4.4015 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 2.4791 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 -2.3773 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -2.3464 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 0.4268 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 1.8310 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 0.2397 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 -1.1115 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 -0.3113 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 1.0136 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 -1.9641 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 -0.6703 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 4.3981 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 2.9840 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 -3.7021 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1102 0.1841 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9541 -1.1585 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 -2.7675 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4855 -1.3893 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 -4.4645 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0021 -2.9962 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 3.8971 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 2.2571 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 3.6479 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2213 -2.0676 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4570 -0.6646 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8511 -2.1760 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6128 -3.5883 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9862 -2.5023 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 -4.4062 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0807 -2.3279 3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 0.7274 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 0.8405 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 0.4408 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 2 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > 71499572 > 1.4 > 1 55 40 32 75 74 94 36 51 9 89 70 13 43 20 72 52 66 48 85 23 82 54 99 7 97 50 68 22 37 78 26 67 61 39 63 4 80 79 77 56 73 84 34 29 5 10 96 101 71 64 93 19 8 90 28 35 83 100 57 16 81 46 42 98 31 65 91 49 27 58 53 95 88 17 62 76 92 87 59 60 6 47 69 102 33 41 38 30 25 86 15 18 44 21 24 45 14 12 2 11 3 > 28 1 -0.43 11 -0.03 12 0.06 14 0.57 15 0.14 16 -0.29 17 0.66 18 0.06 19 0.3 2 -0.57 21 0.57 24 0.28 27 0.48 3 -0.57 30 -0.04 32 -0.15 33 -0.04 34 -0.15 35 0.18 4 -0.57 45 0.15 5 -0.28 58 0.37 6 -0.47 7 -0.73 73 0.15 74 0.15 8 0.2 > 16.2 > 11 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 3 20 22 23 hydrophobe 3 25 26 29 hydrophobe 5 5 30 32 33 34 rings 6 6 8 9 11 12 14 rings 6 8 10 11 13 15 16 rings > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0442FF3400000001 > 41.6832 > 55.854 > 10190206 1 12757146879016275022 11136131 41 17409924060830234617 12107183 9 17917161618728351755 12422481 6 18129947905112507289 12539745 222 18186518787214803742 13383668 254 15769478899400195658 14675019 173 18187087291067750261 19246450 95 17988931054588529683 21639891 77 18413102853427487408 21927370 108 18408324368188779526 25223398 141 18334014986885121237 3552219 110 18339371850769901660 5104073 3 17628368365753850363 513202 73 18333736840428247937 5372103 7 11743576348954760707 59584819 82 18188200985247717690 > 680.97 22.98 5.13 2.09 68.52 1.91 0.41 -30.43 13.16 -6.44 0.92 -2.02 0.31 0.77 > 1397.055 > 388.3 > 2 5 10 $$$$