46046204 -OEChem-04162407133D 57 59 0 0 0 0 0 0 0999 V2000 -4.7074 -2.0092 -0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -2.3459 -1.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 -0.4208 0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -2.4317 0.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 0.4224 -0.8755 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 0.8540 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 -1.1666 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 1.8350 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 -2.6034 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 -0.9477 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -0.9971 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -2.0545 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -3.3719 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -1.7154 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -2.7727 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 -0.1342 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 2.3355 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 2.2483 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 3.6623 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 3.2490 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 3.1620 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -2.6628 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 -0.7670 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -1.7771 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 4.6398 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 -0.2933 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 0.2604 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 1.6373 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 1.7577 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 2.4074 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 1.3495 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 0.6547 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 -0.3644 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -2.1734 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -3.6257 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -4.3388 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -1.5821 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -3.4485 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0132 -0.0414 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 0.8597 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 2.0351 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 1.8703 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 3.6321 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 3.4757 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3011 -1.7634 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0398 -0.8702 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0051 -0.1490 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -2.7074 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -2.2337 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 -1.9768 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 5.3266 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 5.2523 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 4.1104 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -0.3473 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 2.1094 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 2.3128 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6892 3.4822 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 22 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 26 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 22 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 46046204 > 1.2 > 1 93 33 2 74 30 100 77 83 15 41 112 59 88 107 14 85 117 18 63 16 118 24 76 17 102 12 66 105 71 25 87 61 9 50 45 97 82 42 111 49 43 104 75 29 38 103 72 20 26 13 101 106 108 121 37 81 80 115 89 39 28 67 78 40 6 84 98 58 119 110 92 36 56 70 90 62 94 79 19 57 52 73 32 120 34 5 114 60 96 54 68 116 91 46 113 3 35 95 48 109 10 4 51 23 53 86 47 7 99 44 31 11 64 69 27 8 65 55 22 21 > 42 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 0.2 14 -0.15 15 -0.15 16 0.06 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.57 24 0.44 25 0.14 26 0.17 27 -0.15 28 -0.15 29 0.16 3 -0.48 30 -0.15 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.73 41 0.15 42 0.15 43 0.15 44 0.15 48 0.37 5 -0.62 54 0.15 55 0.15 56 0.15 57 0.15 6 0.44 7 0.12 8 -0.14 9 -0.14 > 10 > 8 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 4 donor 1 5 acceptor 6 5 26 27 28 29 30 rings 6 7 9 11 12 14 15 rings 6 8 17 18 19 20 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02BE9BFC00000001 > 87.7034 > 40.597 > 10670039 82 18337128786872003310 11049842 53 17689707984789677577 12107698 1 18336261237595706914 12422481 6 18118996661646576137 12978246 48 18410012096740812816 13122387 1 17904489498157336524 13402501 40 18412825806820106096 13560911 43 18334011666980188322 13561361 72 18410006629226521376 1361 2 18338518663299435824 13617811 41 18341039809482080705 14117953 113 18338238271155663492 14251764 38 18339648819898241528 14394314 77 18341618135371130633 14725015 67 18336254674848080048 15001296 14 18263359355960618216 15419008 145 18263629694641174690 15961568 22 18410294713946663702 19611394 137 17971202649488143651 20764821 26 18410579444730494484 21315764 268 18338514128098833606 21344244 246 18122617525810319383 21623110 236 18342183211253742057 22113638 7 18194403518362793220 25019877 29 17489593385009858215 474144 1 17752218437801225516 4742675 86 18196346265631621908 508706 21 18114756923439925490 6004065 56 18266738168151522263 6036956 94 18118131504846457092 > 590.7 13.04 5.49 1.29 0.85 3.5 0.03 -1.7 0.5 1.35 -1.58 0.14 0.33 0.48 > 1253.758 > 328.1 > 2 5 10 $$$$