10794070 -OEChem-09272321093D 92 96 0 1 0 0 0 0 0999 V2000 -3.8712 0.3702 -1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -0.0434 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5383 -1.9650 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 -3.8845 1.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -3.0219 1.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 1.6259 1.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 2.8987 3.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 2.7352 1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 -1.0731 -0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2703 -0.9969 -2.1837 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4401 -0.7047 -0.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1594 0.2833 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 -2.3077 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 -2.9791 -1.3834 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6563 -2.4688 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -1.8976 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -3.4354 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -0.3031 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 0.2754 -3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 1.5663 -2.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -2.7618 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -0.3432 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -1.6093 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8254 0.5336 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 0.7421 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -1.7946 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8765 1.7926 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 0.5613 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.7078 1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 2.1172 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1354 2.5876 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 -0.9014 2.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 2.5070 2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 2.4239 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -1.2123 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 3.6163 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 -0.4984 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 3.8523 -3.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 4.8560 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -0.9020 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 0.7832 2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -0.2860 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 -0.7811 -1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.0615 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 -0.6240 -2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 1.4366 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -0.8821 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -2.1495 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -2.9939 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 -3.7944 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -4.4759 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -1.1950 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 0.2289 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -0.4544 -3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 0.0783 -4.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7261 1.2398 -3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 1.4977 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 1.8049 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 2.4357 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7743 0.0572 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 2.2300 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 2.8542 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 2.0515 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2991 2.7931 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0742 3.5406 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -1.7394 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -0.0529 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -3.7137 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 1.5734 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 2.3024 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 -2.1437 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 3.3739 3.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 4.5400 -3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 4.2820 -3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 2.9205 -3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 5.1478 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 5.6838 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 4.7551 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 -1.9968 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1230 -0.6224 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 0.6231 2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 1.2160 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.5535 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -0.5702 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 0.8023 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8582 -1.8598 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -0.2215 -3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 -1.7151 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -0.3719 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 1.8955 -2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 1.7192 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 1.8894 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 68 1 0 0 0 0 6 28 1 0 0 0 0 6 70 1 0 0 0 0 7 33 1 0 0 0 0 7 72 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 47 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 17 51 1 0 0 0 0 18 24 1 0 0 0 0 18 52 1 0 0 0 0 18 53 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 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 29 32 1 0 0 0 0 30 34 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 42 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 43 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 43 44 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 46 92 1 0 0 0 0 M END > 10794070 > 1.2 > 2 24 52 51 3 22 6 20 30 14 47 34 31 17 19 41 38 4 42 35 7 9 45 53 21 43 44 46 32 5 33 8 40 16 39 10 27 23 11 37 12 15 50 49 1 25 36 29 48 28 26 13 18 > 50 1 -0.56 11 0.34 12 0.28 14 0.2 15 -0.12 16 0.45 17 -0.29 18 0.14 2 -0.36 21 0.47 22 0.08 23 0.09 24 -0.29 25 -0.14 26 0.08 27 -0.12 28 0.08 29 -0.14 3 -0.57 30 0.28 31 0.14 32 0.28 33 0.71 34 -0.29 35 -0.29 36 -0.28 37 -0.28 38 0.14 39 0.14 4 -0.57 40 0.14 41 0.14 42 0.14 43 -0.29 44 -0.28 45 0.14 46 0.14 5 -0.53 51 0.15 6 -0.53 60 0.15 68 0.45 69 0.15 7 -0.65 70 0.45 71 0.15 72 0.5 8 -0.57 86 0.15 9 0.42 > 10.8 > 18 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 41 hydrophobe 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 10 1 9 10 11 12 13 14 15 16 17 rings 3 12 19 20 hydrophobe 3 36 38 39 hydrophobe 3 44 45 46 hydrophobe 3 7 8 33 anion 4 37 40 42 43 hydrophobe 6 2 9 15 21 22 23 rings 6 22 23 25 26 28 29 rings > 46 > 4 > 0 > 2 > 0 > 0 > 1 > 45 > 00A4B45600000002 > 147.2415 > 91.461 > 10079526 769 18115864269146494092 12128747 34 16773522057954152192 13782708 43 12973879261731618360 14747281 78 15480445737815108425 15183329 4 18041278859532885350 15361156 5 17418093235077619864 16112460 7 18263087763524528328 20775438 99 13225806508297637566 21987440 362 16982960215147107137 3552219 110 18189621708615001731 50677037 204 18337661010482118208 508706 21 17203320135234116230 6086070 43 18187350061171256141 > 899.7 14.46 4.6 3.65 14.73 2.74 -0.63 -0.61 2.32 -2.19 -0.53 -1.06 1.83 -4.78 > 1943.754 > 493.9 > 2 5 10 $$$$