51838247 -OEChem-04192416133D 74 76 0 1 0 0 0 0 0999 V2000 0.0901 1.7577 -0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 -2.7006 -1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -1.4276 2.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3363 -0.3677 -1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -0.8473 0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5707 -2.5083 0.5042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -1.0145 0.7200 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4873 0.2621 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -0.4371 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -2.1520 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -1.0818 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 1.2068 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -0.8867 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 0.4888 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 1.0557 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -1.1646 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 -3.5875 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 2.3784 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 2.6053 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 1.6604 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 -3.1205 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 0.9861 2.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -0.9528 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 1.9059 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3193 -2.0371 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 3.8577 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 3.0704 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 3.2142 -1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -2.0112 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 0.3022 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2435 -1.5488 -1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 4.0292 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -1.8147 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 0.4989 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1206 -0.5596 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 0.9406 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -1.3666 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -0.7866 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -0.8597 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 0.1388 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -1.5736 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 -0.2123 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 -2.0046 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.5175 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -2.1916 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 -4.3646 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9255 -4.0154 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 3.1183 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 1.8253 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -2.7322 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 -3.9818 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 0.0672 3.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 0.9585 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 1.8017 3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 1.6202 -3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 -1.1796 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9212 -2.4344 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 4.1277 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 4.7005 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7553 3.7280 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 4.1443 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -2.9930 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 1.1344 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6716 -1.1105 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9235 -0.7829 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8476 -2.3702 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 5.0576 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 3.8349 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 3.9512 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0071 -2.6428 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8945 1.4987 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 1.6806 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0983 1.2230 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8654 0.9124 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 35 1 0 0 0 0 4 36 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 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 2 0 0 0 0 14 42 1 0 0 0 0 15 24 2 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 26 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 29 2 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 61 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 30 34 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 M END > 51838247 > 1.2 > 1 30 112 43 60 32 12 71 120 63 55 79 88 54 89 26 110 117 44 64 96 24 25 121 82 91 86 78 21 92 13 48 74 103 56 18 106 101 15 40 104 3 34 75 53 27 87 62 114 119 5 105 39 118 46 83 76 93 6 122 97 108 57 69 80 17 73 94 70 66 68 111 72 99 28 35 113 84 67 59 47 85 50 107 11 4 81 38 8 123 90 45 16 37 51 65 109 115 61 95 41 36 49 9 98 2 42 20 100 116 19 33 23 7 77 10 102 52 31 58 29 22 14 > 43 1 -0.28 10 0.57 11 0.57 12 -0.14 13 0.06 14 -0.15 15 -0.04 16 0.14 17 0.3 18 -0.15 19 -0.14 2 -0.57 20 -0.15 22 0.14 23 -0.14 24 -0.15 26 0.14 27 -0.04 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 0.18 33 -0.15 34 -0.15 35 0.08 36 0.28 4 -0.36 42 0.15 43 0.37 48 0.15 49 0.15 5 -0.66 55 0.15 6 -0.73 61 0.15 62 0.15 63 0.15 7 0.5 70 0.15 71 0.15 8 -0.14 9 0.48 > 14 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 6 donor 5 1 15 24 27 28 rings 6 23 29 30 33 34 35 rings 6 8 12 14 18 19 20 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0316FD2700000001 > 87.8707 > 45.672 > 10076449 9 17821725057403803215 13757389 114 18341049593359454277 13782708 43 17775564230660101726 14068700 675 18341043133865739287 14118638 360 18410009940757628690 14840074 17 17968947366233927600 15324884 4 17544512690085262499 15420108 30 18120651324025891161 15575132 122 17970065535342205236 15876981 60 18335428967058519460 16994733 274 13984923105156717303 23559900 14 18265603472157334955 497634 4 18413671297081377866 > 707.42 18.32 4.55 1.88 36.52 1.97 0.31 -8.79 -6.11 -7.37 -0.63 -0.89 0.71 -2.18 > 1486.735 > 399.8 > 2 5 10 $$$$