69741002 -OEChem-05062412393D 69 72 0 1 0 0 0 0 0999 V2000 -3.3927 -2.2882 -0.1157 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0630 -2.7394 -0.4192 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -0.1427 -1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 1.6698 -0.7882 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 0.7076 0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 -1.0647 1.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 -0.7483 -0.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 2.1500 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 0.8483 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2410 0.9822 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7923 -0.3621 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 0.0632 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 1.0028 0.6089 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9790 2.7962 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 2.0792 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 1.0225 1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 2.3798 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -0.2690 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 2.5087 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 2.4418 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 0.1498 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 2.7847 2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -2.1283 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -1.9079 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 -0.1010 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 4.2236 2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 -3.2307 2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -2.8319 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 -1.3274 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 0.8914 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -4.1402 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 -3.9463 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5396 -1.5615 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8172 0.6572 -1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3617 -0.5692 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 2.7340 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 2.8090 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 1.4392 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 0.4737 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2557 1.3654 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9743 0.4079 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -1.0306 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 -0.9334 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 0.5875 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 -0.8189 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 1.4222 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 3.5537 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 3.3015 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 2.9656 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 1.7371 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 0.3123 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 0.8740 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 1.9474 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 2.9458 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 2.6023 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 3.1492 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -0.9011 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 2.6358 3.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 2.1097 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1959 4.3981 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 4.4475 3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 4.9242 2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 -3.3789 3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -2.6891 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0362 1.8467 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -5.0143 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -4.6702 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4568 1.4290 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4254 -0.7520 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 33 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 57 1 0 0 0 0 7 18 2 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 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 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 2 3 0 0 0 17 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 69741002 > 1.2 > 2 18 79 82 43 47 60 57 29 68 37 31 17 22 67 78 32 8 80 52 9 28 77 35 23 48 53 27 45 76 41 39 42 11 24 70 36 65 54 75 25 33 74 20 63 62 1 64 59 15 50 56 13 69 46 30 7 55 26 81 6 5 71 66 72 51 19 16 44 4 58 3 73 38 10 61 40 12 21 34 14 49 > 39 1 -0.19 13 0.48 14 0.41 15 0.14 16 0.3 17 -0.29 18 0.01 19 -0.29 2 -0.19 21 0.54 23 -0.15 24 0.23 25 0.09 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 4 -0.81 5 -0.66 53 0.15 54 0.15 57 0.27 6 0.03 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 8 0.27 9 0.27 > 12.2 > 9 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 6 donor 3 6 7 18 cation 5 6 7 18 23 24 rings 6 23 24 27 28 31 32 rings 6 25 29 30 33 34 35 rings 6 4 8 9 10 11 12 rings > 35 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 042829CA00000002 > 55.527 > 45.778 > 10190206 1 18341057397299096484 11135609 187 18262232343768450908 11135926 11 18408882945343228157 11421498 54 18272090560659031961 11578080 2 17315052399268355013 12788726 201 18060134332945032937 13540713 5 18271244894436138393 1361 2 18334572478103147132 13726171 33 17631746979658483729 14784336 7 18342737455393305248 15183329 4 18334858333836353908 15328829 1 18272932704856476121 15420108 30 18127982914039956105 15684973 49 17631438000338762071 16112460 7 18268148652697165761 19311894 1 17699847624864544087 20028762 73 18412542137568664542 21344244 246 18408039607325256222 21814621 53 16845579665325348680 23559900 14 18267000822755692927 23569917 315 18410013248120141458 244849 19 17168718397160630633 25147074 1 18200029534810651457 266924 1 18343302548540389361 3383291 50 18337674235050120362 484989 97 18117283768749227642 5265222 85 17898858121569506420 59755656 215 18260822713536002452 6138700 20 18334292072684121684 6669772 16 17770484645848038552 > 679.94 16.6 4.87 1.95 5.6 1.85 -0.87 -4.68 5.65 1.34 -2.46 -2.37 -0.76 -5.29 > 1439.781 > 381.7 > 2 5 10 $$$$