56589223 -OEChem-04182406403D 80 83 0 1 0 0 0 0 0999 V2000 -6.8839 -0.6773 0.5559 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 3.2443 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 1.3352 0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -2.4512 1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4814 1.6565 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 -3.1504 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -0.1870 0.7535 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -1.9302 1.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 0.9200 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3017 -0.4854 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 1.9529 -1.5692 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4636 0.9597 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 -1.5789 0.1151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6729 3.3190 -0.7448 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1795 2.0937 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 4.5704 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 -1.4446 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 1.3491 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 2.0914 -2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -1.7328 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.1017 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 5.8045 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 4.4352 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 4.7614 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -0.3448 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -2.3625 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -1.7088 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1107 -2.8101 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -4.0857 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -1.9375 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 1.7227 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -4.4330 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 -3.2912 -2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7665 -2.3689 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 -1.5049 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 -1.2600 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 -0.3811 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0024 0.0121 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 -0.6946 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 -0.5708 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 1.6808 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -2.5193 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 3.4146 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 2.1448 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.6172 -3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 1.1383 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 2.7384 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -0.8069 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -2.4266 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 0.8568 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -0.8500 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 5.9111 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 5.7504 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 6.7229 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 4.2994 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 3.6075 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 5.3456 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 4.7048 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 4.0316 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 5.7477 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 0.4103 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 -0.2060 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 -2.4648 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 -3.0475 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1797 -3.9483 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 -4.9148 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -1.1151 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 -1.2753 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -5.3493 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -4.6359 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 -3.4498 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 -3.3052 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1287 1.5829 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 2.7797 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 1.1019 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 -2.3651 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 -3.4035 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 -1.6864 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 -0.0541 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8231 0.6714 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 38 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 26 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 26 1 0 0 0 0 8 34 1 0 0 0 0 8 68 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 19 1 0 0 0 0 11 41 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 78 1 0 0 0 0 37 38 2 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > 56589223 > 1.2 > 11 65 143 95 30 89 31 34 130 112 116 17 96 103 79 73 67 124 101 61 134 72 115 50 120 27 19 94 129 114 87 43 75 2 21 107 44 108 45 117 118 76 42 58 127 105 125 133 10 88 66 47 123 106 59 137 26 71 99 86 77 139 37 82 20 113 15 93 128 24 22 51 57 38 81 48 78 131 84 104 70 136 28 98 29 102 13 52 92 9 40 85 56 63 111 1 91 119 46 35 62 16 69 60 80 5 100 64 142 18 23 55 6 54 74 41 68 32 132 121 83 7 8 141 25 140 97 138 4 53 126 144 109 135 36 33 49 39 110 3 90 14 12 122 > 36 1 -0.08 11 0.28 12 -0.03 13 0.06 14 0.42 15 -0.29 17 0.57 18 0.66 2 -0.56 20 0.06 21 0.3 25 0.14 26 0.57 27 -0.28 28 0.14 3 -0.43 30 -0.29 31 0.28 33 0.14 34 0.48 35 -0.14 36 -0.15 37 -0.15 38 -0.11 4 -0.57 44 0.15 5 -0.57 6 -0.57 67 0.15 68 0.37 7 -0.47 78 0.15 79 0.15 8 -0.73 80 0.15 9 0.2 > 13 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 4 16 22 23 24 hydrophobe 5 1 35 36 37 38 rings 6 2 9 11 12 14 15 rings 6 27 28 29 30 32 33 rings 6 7 9 10 12 13 17 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 035F7BA70000000B > 83.6858 > 50.768 > 10032420 55 17386279875355220715 10190108 129 17402354576076493752 11331351 85 18130223736407122185 11513181 2 18194963169940158855 12166972 35 18413672426932434539 12422481 6 17682370874524319113 131258 43 18129403548336319980 14068700 675 18130786716320085867 14790565 3 17327178161513891365 15081414 286 18410015467636428306 15198563 99 18122346778706716684 15420108 30 17546436139427622448 15664445 248 18337955688103672906 21857420 4 18408888412963151526 23536364 44 18190453858079825775 23559900 14 18408600392456580227 24771750 20 17755316895600664156 25223398 141 16445003380932064007 3103668 31 17974569100667905461 350125 39 18118116103140939776 376196 1 17830168374317125648 38695281 34 17691127462848073528 4144715 1 18042132114921293315 5081480 168 18114454643773983279 508180 173 18187927210687730961 5265222 85 17324375489237195252 > 746.56 12.72 7.15 1.69 18.7 7.67 0.37 -13.42 1.9 -10.58 0.73 0.59 -0.05 1.73 > 1562.853 > 426.6 > 2 5 10 $$$$