53058292 -OEChem-04232409353D 50 52 0 0 0 0 0 0 0999 V2000 -5.8700 -1.4330 -0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 -1.7633 0.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 2.8192 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 0.3547 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -1.6393 -0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 0.8018 1.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 0.7319 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -0.2805 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3974 1.3856 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 1.3958 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 -0.9861 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 2.0743 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 0.0613 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -1.9837 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 2.4020 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 1.0031 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 1.7346 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 2.0084 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 0.5272 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 -3.4408 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 -0.8347 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7552 1.4642 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 -1.2597 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 1.0390 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 -0.3229 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -2.7150 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -3.1441 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 2.1364 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3002 0.9375 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 2.9014 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.7484 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 3.4509 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 0.4624 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 2.0663 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 1.2485 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 2.4906 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5437 2.7640 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -0.0420 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -4.0633 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -3.6705 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 -3.6700 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 2.5286 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -2.3167 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 1.7684 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 -0.6537 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -3.5822 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -2.2830 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -3.8657 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 -2.2863 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -3.6030 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 14 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 53058292 > 0.8 > 1 55 57 138 45 86 126 100 155 99 143 164 108 139 77 111 167 147 142 159 101 135 160 54 166 48 16 122 150 133 94 62 31 113 124 154 81 35 92 5 43 116 120 59 174 156 145 28 33 153 88 67 53 169 49 130 129 80 84 151 24 78 158 27 15 73 128 144 40 127 38 37 69 96 137 125 97 110 56 23 30 12 52 140 114 170 82 106 90 83 63 141 115 19 105 70 60 42 10 8 41 71 168 14 134 64 107 65 93 47 148 20 34 87 95 72 51 66 104 44 85 11 157 17 109 161 76 118 119 32 25 9 3 74 131 98 75 13 149 7 46 123 162 18 68 172 58 36 6 175 4 89 121 102 146 21 2 22 165 61 103 50 136 26 29 79 152 163 112 132 91 171 117 173 39 > 33 1 -0.57 10 0.09 11 0.63 12 -0.15 13 -0.15 14 0.39 15 -0.15 16 0.44 17 0.54 19 -0.14 2 -0.36 20 0.06 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 38 0.37 4 -0.48 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.63 6 -0.73 7 0.12 8 0.18 9 0.3 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 19 21 22 23 24 25 rings 6 4 5 7 8 11 14 rings 6 7 8 10 12 13 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03299AF400000001 > 77.122 > 40.627 > 10906281 52 18129109927028338047 11186622 123 18409721885252502618 11578080 2 17387679523492583855 117089 54 17758967309082635451 11796584 16 18201443570966752900 12788726 201 17845093956928282553 1361 2 18041849523094726084 13617811 41 18187357774785125077 13782708 43 17059767940514652007 14528608 73 18334014999584821646 14617045 38 18409735023446126082 14790565 3 18051132484961651449 14931854 50 18408047295268970942 15183329 4 18410854335274375061 15250474 111 18335974285992277466 15510800 12 17345487981533809710 15537594 2 18336836311655742210 15799311 1 18341063920932224537 16993438 75 17751375082107363146 17909252 39 18059860520201196874 1813 80 17603859018476941317 19319366 153 17968938582794121578 21054139 6 18334576846259168370 21859007 373 12390974275698714219 2215653 11 18130782352396046789 22393880 68 18412544314842737678 23522609 53 18195838243303688601 23559900 14 18342731948765138065 239999 70 18131069359997360196 2871803 45 18411138048171393154 3004659 81 18334574612633321506 335352 9 18412824673560903637 4073 2 18340203102191331208 44062 13 18343018917336732111 463206 1 18408885144007911058 5104073 3 18272363191923683721 59755656 215 18410287030329565319 6823239 73 18201431493872040746 960060 61 18334579040618191580 > 523.1 15.13 3.53 1.15 0.25 2.04 -0.03 1.2 -4.79 1.75 0.52 -1.55 0.09 -1.14 > 1118.335 > 288.9 > 2 5 10 $$$$