55940504 -OEChem-04252416363D 52 55 0 1 0 0 0 0 0999 V2000 2.2964 -2.3115 0.8315 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 0.2744 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 -0.1406 1.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 0.4710 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 -0.6778 -0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 -1.5775 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 -0.0314 -0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 -1.6377 -0.4865 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7191 -2.3729 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -1.3343 -2.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2961 -0.5867 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -0.8538 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 -0.0539 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 0.7957 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -1.1725 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 -1.5623 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -1.1995 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 -0.0487 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 1.9161 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 -1.8084 2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -2.7865 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 1.0753 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6577 2.3047 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0469 1.3941 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 1.1519 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 2.0901 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 2.2433 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 3.1815 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 3.2581 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -2.3084 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -3.2250 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 -2.7438 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -0.6533 -3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 -1.7824 -3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2483 -1.1114 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 0.4543 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -2.5128 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 -0.7285 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 2.3963 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 -2.6954 2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -0.9492 3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 -1.9574 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 -3.7048 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 -2.9471 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -2.6328 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2374 3.1435 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9390 1.2713 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 0.3690 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 2.0453 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9129 2.3029 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 3.9717 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 4.1079 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 15 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 55940504 > 1 > 1 20 17 15 4 26 13 25 7 29 24 22 3 19 6 33 32 18 10 30 11 9 28 8 16 21 23 27 31 12 34 5 14 2 > 34 1 -0.08 11 0.3 12 0.57 13 0.71 14 0.05 15 0.44 16 0.18 17 -0.14 18 0.17 19 -0.15 2 -0.57 22 0.05 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 37 0.37 39 0.15 4 -0.28 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 -0.49 7 -0.57 8 0.36 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 16 20 21 hydrophobe 5 1 7 15 17 18 rings 5 4 14 19 23 24 rings 5 5 8 9 10 11 rings 6 22 25 26 27 28 29 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0355959800000001 > 64.785 > 45.672 > 10006869 2 18411139095600796196 10554248 39 18271235032974722255 11331351 85 17983565318229321234 11475781 23 15697995193921742707 12107183 9 18271241599806059490 12342043 65 16082208476855235362 12403259 415 16805318877451467654 12596602 18 18187370930754762441 12616971 3 18410848845921081266 12788726 201 17845947242259966761 13540713 5 18265882722404549358 13878862 14 18261096470514757668 14118638 360 18265891543623635207 14211702 104 8070032168353946933 14840074 17 18410581682419284741 15081414 286 17894347813377228060 15131766 46 18115593801791551685 15183329 4 17846786208397297977 15238133 3 17917706881678933074 15475509 35 15647323093002704936 1577012 14 18343021103849696957 15840311 113 18334299730463474837 19958102 18 13039188096000159685 21033648 29 16733251404951725647 22033318 11 17978802207132918176 22122407 14 18337685113579834841 23081809 10 18341888615167759799 23559900 14 15647323097129528658 24771293 8 18269255977450429466 249057 25 18270943713875329631 268830 7 18335129908332834454 3178227 256 17749105544574169066 3472631 163 18202289121236468709 34797466 226 14764337254528261987 3610482 184 18272656796104192525 38570 142 18339096946385811020 397830 11 17677348194340057081 5104073 3 18114176475426309154 57724786 102 18260268564218392518 5912855 24 18338797935074390175 6034566 193 18412547639263632215 6058803 2 18269253790231732230 633830 44 18411420622291168334 7288768 16 18114187475217219339 7970288 3 10737293480497614881 9841814 1 17895740830628384618 > 568.1 18.85 3.52 1.99 13.42 1.45 0.3 11.41 -3.48 -5.31 -0.04 0.41 -0.46 -5.44 > 1219.161 > 316.5 > 2 5 10 $$$$