53422646 -OEChem-05142404473D 57 56 0 1 0 0 0 0 0999 V2000 -2.1509 2.1757 1.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -0.6082 2.8438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 -2.3726 1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 2.2704 0.8494 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8993 3.1160 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 2.8817 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 1.1153 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 0.2738 -1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 2.4906 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 2.5628 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 2.9616 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 2.4144 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -1.0743 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 1.1832 -1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -1.8830 -3.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 0.0977 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 -1.2757 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -3.8806 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 -3.4294 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -2.2382 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -2.9032 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 -2.1306 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -1.7474 2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 1.2518 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 3.2011 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 4.1330 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 2.3020 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 3.8915 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 1.2630 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 0.5630 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 0.8405 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 0.0896 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 3.0606 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 3.0454 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 3.2278 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 2.5813 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 3.5243 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -1.6646 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -0.9084 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 1.8727 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 1.0840 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 3.0760 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.0933 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -2.8376 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -1.3409 -3.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 0.2029 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 -1.2507 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -1.6315 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -4.0624 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -4.8415 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -4.2332 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -3.3184 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 -2.4069 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -2.7447 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 -1.3034 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 -2.2431 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -0.3431 3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 2 57 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 3 0 0 0 11 37 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 3 0 0 0 14 41 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 3 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 53422646 > 1.6 > 4 25 109 40 48 116 67 29 28 45 36 85 55 77 76 115 16 56 62 1 113 10 93 60 120 26 14 65 111 87 106 53 108 22 122 33 78 19 121 84 103 75 30 63 54 70 95 5 38 21 6 86 57 32 3 50 99 79 12 90 64 71 49 123 80 101 92 117 69 17 42 9 96 41 98 97 2 58 43 107 11 7 34 35 24 66 82 44 46 74 91 112 81 39 88 37 110 47 118 31 104 94 114 27 68 20 59 23 102 73 124 61 83 15 72 100 8 89 13 119 52 105 51 18 > 25 1 -0.68 10 0.14 11 -0.29 12 -0.29 14 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 3 -0.57 37 0.15 4 0.28 40 0.15 41 0.15 42 0.4 46 0.15 53 0.15 54 0.15 57 0.5 6 0.14 9 0.14 > 15 > 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 5 7 8 9 12 13 hydrophobe > 23 > 0 > 1 > 0 > 3 > 0 > 1 > 1 > 032F2A3600000004 > 5.7686 > 40.654 > 11828532 37 16743949932205663035 13402501 40 17981608483018901541 13615921 28 18122029157575724238 14251740 79 18190185770426433924 14251757 17 18268718388065593574 20600515 1 17981858896913641344 20765182 20 16464193543718493991 35225 105 17251241224096054567 469060 322 16952557898652949579 474144 1 17899414190552470951 58250162 1 17908702826160969574 > 455.72 6.73 5.78 2.69 0.64 0.23 -0.21 -1.03 4.35 -1.92 -1.48 1.95 1.83 0.53 > 854.751 > 281.6 > 2 5 10 $$$$