53872160 -OEChem-04192403003D 49 48 0 1 0 0 0 0 0999 V2000 5.0719 1.7248 0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 1.1576 -0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -1.9948 -0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 -2.0339 -1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 -1.4791 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -0.3720 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.3128 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 0.7330 0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9771 -3.3693 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 1.4211 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -4.2232 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 1.5182 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 -0.2513 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 0.9751 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9205 -1.1552 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 1.8498 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 2.1881 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 2.9753 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 2.1222 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 2.2843 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 -1.7578 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 -2.1571 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -1.0477 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6587 0.0812 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 -0.8316 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 -1.6469 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -2.8054 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 0.3166 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -4.0255 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 -2.8747 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 1.8670 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -3.6041 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -4.7634 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 -4.9581 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 -0.8330 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1833 0.0829 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 1.0765 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 0.6545 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 1.5750 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 -1.9844 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -0.5932 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 2.2764 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 2.6236 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 3.4280 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 3.8107 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 1.6880 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 1.8549 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7296 0.9570 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -2.4017 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 48 1 0 0 0 0 3 21 1 0 0 0 0 3 49 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 3 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 3 0 0 0 16 42 1 0 0 0 0 17 20 2 3 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 53872160 > 1.2 > 2 71 82 40 53 42 116 23 115 130 125 54 84 19 93 15 49 77 33 153 128 122 104 138 24 137 73 36 155 64 149 35 59 83 60 89 113 88 38 45 126 119 20 55 11 140 66 102 108 21 63 50 133 107 152 65 32 106 75 136 120 41 121 12 70 114 46 51 154 94 90 97 67 26 34 10 111 142 62 87 1 123 29 101 78 56 85 92 17 86 143 127 147 69 16 47 134 156 148 52 31 95 135 131 110 79 144 3 22 48 100 146 18 61 14 109 8 105 99 68 39 98 43 96 80 57 4 30 141 72 44 76 112 145 117 129 28 118 103 9 6 27 150 5 58 124 151 7 13 25 37 139 91 74 81 132 > 23 1 -0.28 10 -0.29 12 -0.15 14 0.14 15 0.06 16 -0.29 17 -0.15 18 0.28 19 -0.29 2 -0.4 20 -0.29 21 0.66 3 -0.65 31 0.15 37 0.15 4 -0.57 42 0.15 43 0.15 46 0.15 47 0.15 48 0.4 49 0.5 8 0.42 > 13 > 6 1 11 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 21 anion 4 13 14 15 16 hydrophobe 4 5 6 7 9 hydrophobe > 21 > 0 > 1 > 0 > 3 > 0 > 1 > 1 > 0336062000000002 > 8.7646 > 30.503 > 11552529 35 18202560696519413665 11756154 5 17113814090649379174 12596602 18 17274543242611086737 13255334 9 18118969091955655000 13551218 46 18336271167849732529 14617045 38 18410581673280346905 14681488 357 18055925298627340894 14790565 3 18265900353123681564 15537594 2 18335428979922477777 1813 80 17167869642687030925 20621476 51 18270390728730993751 21673915 165 18408039606602218968 3246872 21 18195800989031318975 338550 245 18334019380287829436 5047190 48 18411699876516345374 5309563 4 18119251920327475707 6431902 208 18187928434272985625 6433294 58 18267022760762923078 > 408.69 13.35 4.75 1.1 0.85 3.51 0.12 -0.19 2.08 -1.37 -1.61 0.21 0.41 -0.14 > 768.443 > 252.5 > 2 5 10 $$$$