6475761 -OEChem-09272321083D 77 80 0 1 0 0 0 0 0999 V2000 1.0362 0.4211 1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 0.9303 2.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5297 0.0862 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 0.2729 1.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -1.8376 -1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6172 -1.1721 0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2985 -0.5015 -0.2703 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7277 -2.2812 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -2.1608 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 -3.2416 0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5827 0.6357 -1.2962 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8821 -2.6685 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -0.8519 -2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 0.2396 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -3.0587 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 0.0172 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 -3.5716 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 1.9206 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 1.1215 -3.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 0.0208 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 2.1923 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 2.8076 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 3.4090 0.2051 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6529 -0.4034 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.4775 1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 3.0239 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -0.2573 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7912 4.1442 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 2.2560 2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -0.5662 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 -0.3945 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2101 -1.4370 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1164 0.8056 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5699 -1.2744 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4762 0.9681 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2029 -0.0719 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -0.3804 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -1.2880 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 -2.7658 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 -1.3943 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -3.0029 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -1.6976 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -4.1850 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 0.8129 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -3.4308 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -1.8374 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 -1.0923 -3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -3.8228 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -2.7771 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -3.5464 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 -4.0241 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -2.6727 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1073 -4.2818 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 1.1829 -4.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 2.1348 -3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 0.7338 -4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 1.4727 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 2.7525 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 2.5691 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 3.8517 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 4.0977 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -0.7957 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 3.9367 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 2.4195 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 0.4868 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 5.0479 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 4.4501 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 3.5149 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 2.1255 3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 1.2597 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 2.7961 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -0.9870 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7277 -2.3784 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 1.6228 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1248 -2.0924 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9638 1.9070 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8724 -0.7313 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 25 2 0 0 0 0 3 36 1 0 0 0 0 3 77 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 4 65 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 19 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 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 23 61 1 0 0 0 0 24 27 1 0 0 0 0 24 62 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 2 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 33 35 2 0 0 0 0 33 74 1 0 0 0 0 34 36 2 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 76 1 0 0 0 0 M END > 6475761 > 1 > 1 10 22 12 34 30 23 6 35 37 26 24 20 13 18 31 28 33 19 14 32 27 40 8 36 3 11 38 39 9 25 29 7 16 4 17 21 15 5 2 > 36 1 -0.57 11 0.28 13 -0.29 14 -0.28 16 0.49 18 -0.28 19 0.14 2 -0.57 20 0.03 21 -0.29 22 0.14 23 0.14 24 -0.15 25 0.62 27 0.11 3 -0.53 30 -0.18 31 0.03 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 4 -0.54 47 0.15 5 0.14 57 0.15 62 0.15 65 0.37 7 0.06 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.45 > 7.4 > 11 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 28 hydrophobe 1 29 hydrophobe 1 3 donor 1 4 donor 5 4 20 24 25 27 rings 6 31 32 33 34 35 36 rings 6 5 6 7 11 13 14 rings 6 5 6 8 9 10 12 rings > 36 > 5 > 1 > 2 > 0 > 0 > 1 > 20 > 0062CFF100000001 > 97.2698 > 55.84 > 10721379 63 18410858780412461192 12156800 1 15938633141284327676 12166972 35 18340483361597279963 12539765 74 17897165930367376796 13150687 139 16772966959739733012 13782708 43 18334579062594779035 14068700 675 18264203608996898506 14118638 360 17988933292804457569 15064986 96 18187355589459051304 15183329 4 18342185445243176357 15336146 87 11527682881517235187 15439362 3 18262235638087254188 17909252 39 18188204291205652101 20554085 129 17915451912733823904 20771845 65 18269830939789093658 2132832 1 18201721695642398865 21403212 168 18270674381620484168 21814621 53 18259990371250791585 221357 26 16732987470800929943 23419403 2 17970043605808300412 23559900 14 17167871854336647035 244849 19 17677065632293664825 27425 322 17198520913335089408 3004659 81 18060425707394209967 3044373 193 18261387870955173976 3411729 13 18338792429252617300 4066623 53 18040714719114076188 4073 2 18115873082619760947 4149490 64 18409445925377868747 44317340 157 18114473327044815167 45377200 153 15285946666837603009 5109719 28 18048607203058128537 513532 50 17748824137757258552 57527293 21 13326274928244654692 59444896 2 17773010160122615078 6004065 56 18335700490749544466 70251023 43 18263645078306478786 > 718.27 19.12 4.15 2.37 55.55 0.91 0.44 -3.41 0.07 -11.69 -0.63 -3.07 0.55 -0.2 > 1531.372 > 399 > 2 5 10 $$$$