46936866 -OEChem-09111611463D 73 76 0 1 0 0 0 0 0999 V2000 -6.2015 2.9232 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -1.3800 -0.7617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2368 -2.2009 -1.1216 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4838 -1.9584 0.6136 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5581 -0.5029 0.2682 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7719 0.1431 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -1.3703 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -3.4312 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 0.0030 0.6111 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1134 -3.4370 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 0.5824 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -1.6199 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -1.7572 1.0032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8543 0.2367 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 1.2757 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -1.2726 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 -1.1297 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 -0.3608 -1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 1.0644 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 1.9626 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 2.3129 0.3179 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2441 -2.4629 2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -0.2873 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 0.3409 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4659 1.8197 0.4540 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9101 2.3997 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 2.0139 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 2.1996 -1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 3.8932 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -2.5583 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -1.5216 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -1.1135 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 0.4748 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.7433 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -3.3855 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 -4.3569 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -3.9963 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -3.9239 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 1.4607 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 0.9208 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 -2.6762 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -1.0435 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -1.3270 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -2.2162 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 2.0296 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 1.0282 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -1.8464 -2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 -1.3237 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 -2.0709 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7746 -0.8828 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 -0.2260 -2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 1.3615 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 0.4416 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 2.8775 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 1.3340 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 3.0358 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -3.5516 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 -2.2264 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -2.1595 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 0.2861 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 -0.2394 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 3.1500 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 2.3467 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 1.8750 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 3.0743 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 1.5238 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4928 1.6007 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 4.4669 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 2.6538 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1227 4.0701 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 4.2960 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 2.6600 -2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 1.1409 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 62 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 44 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 69 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 68 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 46936866 > 0.8 > 1 38 10 15 44 37 12 31 5 41 18 23 29 26 42 25 40 6 20 34 4 24 30 32 43 27 2 9 13 8 17 19 36 33 7 14 28 16 35 22 39 11 3 21 > 19 1 -0.68 13 0.14 14 -0.28 16 -0.15 18 -0.15 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 3 0.14 47 0.15 5 0.14 51 0.15 60 0.15 61 0.15 62 0.4 7 -0.28 9 0.14 > 5.8 > 9 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 2 3 4 8 10 rings 6 2 3 5 6 7 11 rings 6 5 7 9 14 16 18 rings 6 9 14 15 19 20 21 rings > 29 > 8 > 0 > 1 > 0 > 0 > 1 > 1 > 02CC332200000001 > 90.5794 > 45.936 > 10937287 8 18338797918152373394 11135609 201 18341059622044533905 12390115 104 18043536234171558886 12422481 6 17676201355835351844 12633257 1 18044084670687267267 12788726 201 17982150512098070455 13383661 66 11091316484745273461 13583140 156 17749102318209502263 13782708 43 12397112914126925448 14251757 17 15984833674479201040 14251764 38 17979634529273074665 14251764 75 18410015463447118360 14739800 52 17771877650002628410 14790565 3 18410857685080145852 14840074 17 18040719207592361588 15163728 17 18200886187670833446 15342168 16 18411134719118181639 15475509 8 18199472052952354814 20739085 24 18261674757985978446 21756936 100 18268996560718764706 22149856 69 16988002671247472107 23559900 14 18191601752034428727 245318 6 18334023812620752076 283562 15 17538839592064455138 2838139 119 18058722637150527280 38570 142 18339375114596399942 44062 13 10375606870986384435 44802255 64 16913700123310732324 474 4 18411415085814105179 484985 159 10703222316480972484 5104073 3 18187644670210906755 57527295 17 12967140406029773622 57724786 102 18335699403879491044 6034566 193 18189339137598327476 633830 44 18413108338211241086 > 590.94 12.46 4.19 1.96 0.25 0.28 0.06 15.19 -2.04 -3.06 -0.18 -0.46 -0.22 -2.71 > 1236.293 > 333.7 > 2 5 10 $$$$