46367577 -OEChem-04162412363D 57 60 0 0 0 0 0 0 0999 V2000 0.2983 1.8423 1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 0.1570 0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 1.1384 -0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -0.0998 0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -0.5084 -1.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1683 -0.0070 0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 0.0495 1.1441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -1.2812 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.5794 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 1.5838 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 0.8437 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -1.4613 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 0.1082 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 1.2702 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -2.2716 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3977 -1.9487 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -2.6239 -1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 2.8661 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 -0.4808 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 0.5044 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 2.2389 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -3.4249 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 -3.6022 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 3.8348 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4877 3.5212 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 -2.8611 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 -2.2395 2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 0.2154 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7165 -0.3097 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8664 0.9040 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0177 -0.1464 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1674 1.0674 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2430 0.5421 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 0.9312 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 -0.7861 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -2.1886 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 -2.1565 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -2.7702 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 3.1244 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -0.6736 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8596 2.0823 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -4.1845 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 -4.4983 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 4.8328 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -3.9151 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 -2.6820 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5526 -2.6813 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 -1.5713 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 -3.2712 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -2.0948 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 4.2765 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -0.4606 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5549 -0.8485 2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 1.3380 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8552 -0.5554 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3443 1.6033 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2560 0.6692 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 20 1 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 51 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 46367577 > 1 > 1 67 16 15 51 57 78 71 70 55 68 65 48 33 9 2 36 10 75 27 50 32 62 52 11 5 47 25 39 24 46 20 43 59 29 6 41 44 17 3 22 66 14 72 77 19 35 49 53 61 60 30 18 37 64 23 4 42 45 76 73 38 13 7 26 74 31 21 58 56 28 40 54 34 8 69 12 63 > 46 1 -0.57 10 0.09 11 0.63 12 0.18 13 0.36 14 0.12 15 -0.15 16 0.06 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 36 0.15 38 0.15 39 0.15 4 -0.48 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.55 8 0.12 9 0.36 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 16 26 27 hydrophobe 6 10 14 18 21 24 25 rings 6 28 29 30 31 32 33 rings 6 4 5 8 9 11 12 rings 6 8 12 15 17 22 23 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 02C3835900000001 > 109.3696 > 55.851 > 11135926 11 18131631159115811343 11186622 174 18333167258639295704 11719270 70 18201439155972708287 11991303 11 18339642369068963903 12107183 9 18410288112634988994 12128747 34 17095797707705549201 12422481 6 18261110807336826015 12788726 201 17698165393849621718 13383668 362 18268134539223349498 13540713 5 18196925793953272142 13583140 156 17970645179859509928 13692114 37 17417799686874370839 13911987 19 18128834091259973089 14117953 113 18343308050567134060 15131766 46 17462859996894901644 15475509 8 13912610407204007770 15849732 13 18410007711078283946 16728300 4 17898555493889568226 19301679 30 17972587794211634426 19319366 153 18060420197225761975 20511986 3 18198901603584802744 20554085 129 17131829863278610642 20715895 44 18342742935380573957 20721686 124 18335699404444838007 21304304 249 18271810069240823198 21781055 127 17345495742164854632 22149856 69 17345497950179536827 22223350 30 17986661769856948691 23559900 14 17774181071170584318 23569917 315 18059584576515058319 249057 3 18412266168581823436 2838139 119 18333726936466012701 3178227 256 18410578362235004339 4017518 198 17704080595046189654 4144715 1 17677063446419418825 6058803 2 17979624960322835606 6086070 43 17489026096885597299 6371009 1 18273497853732874553 > 641.59 19.64 4.11 1.51 27.42 0.22 0.14 -2.31 6.43 -6.93 -2.13 -0.31 0.82 -2.09 > 1395.046 > 346.5 > 2 5 10 $$$$