53364528 -OEChem-03192406253D 58 62 0 1 0 0 0 0 0999 V2000 6.1917 1.5080 -1.9825 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 0.4959 -2.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 1.2218 -0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 0.8081 -0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 1.3823 0.8141 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 1.3212 1.1839 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 0.6183 0.8717 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2031 1.6678 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3013 2.4245 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 3.0170 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 1.9570 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 -0.6056 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 0.7966 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 -1.8130 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -2.0742 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 -2.6729 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 0.4420 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 -3.1953 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 -3.7938 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 0.7539 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -4.0550 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 0.5350 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 1.3844 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -0.5282 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 0.1072 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 1.1704 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 -0.7420 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9494 -0.1154 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 0.4739 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 -0.9444 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1665 0.2340 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8520 -1.1842 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6959 -0.5951 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 0.2636 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 2.3949 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6153 1.2047 2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 3.2241 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1358 1.7487 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 3.4930 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 3.8019 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8204 1.2406 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6258 2.4361 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 -0.4245 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9691 -0.8452 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -1.4318 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -2.4794 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 0.0062 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 -3.4022 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 -4.4631 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 -4.9285 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 2.2216 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -1.2152 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 1.8424 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -1.5769 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -1.4129 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8386 0.6848 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2644 -1.8297 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7652 -0.7820 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 53364528 > 1 > 1 122 147 149 4 27 112 64 185 143 168 98 75 108 136 101 3 45 139 181 167 38 54 42 90 189 182 179 77 58 152 51 120 155 157 144 15 37 156 117 135 154 39 121 33 142 41 131 109 150 81 34 8 30 46 125 104 169 114 127 153 44 128 32 105 93 118 53 175 141 170 28 22 107 160 60 130 162 187 119 148 40 106 71 36 89 123 186 165 17 113 19 102 164 176 49 159 25 124 116 132 63 47 23 100 68 88 65 29 115 97 76 43 31 96 134 70 66 24 137 91 129 87 138 52 73 9 18 126 69 57 146 20 11 166 173 7 174 95 103 2 133 188 50 110 59 61 16 80 161 184 190 178 67 84 145 55 35 82 26 5 163 151 85 48 13 10 171 180 12 6 62 14 86 140 92 183 56 79 111 78 99 172 74 94 83 158 21 177 72 > 42 1 -0.18 11 0.3 12 0.14 13 0.64 14 -0.14 15 -0.15 16 -0.15 17 -0.3 18 -0.15 19 -0.15 2 -0.57 20 0.17 21 -0.15 22 0.05 23 -0.15 24 -0.15 26 -0.15 27 -0.15 29 0.18 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 0.56 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.23 7 0.3 > 7.2 > 6 1 2 acceptor 5 4 5 6 17 20 rings 6 14 15 16 18 19 21 rings 6 22 23 24 25 26 27 rings 6 28 29 30 31 32 33 rings 6 3 7 8 9 10 11 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E473000000001 > 96.4591 > 30.45 > 10050765 1 18268989972165683976 10299344 5 18187367623498211568 11103572 155 18334576807367865682 11135926 11 18336538322904734054 11315181 36 12895063020835507641 11524674 6 17846495946017824559 11607047 191 18267878177675136641 117089 54 17317899305836629691 12082328 90 16660364757729471312 12643181 29 18342171150953659866 13782708 43 18341047536365297850 14856354 85 18410576201613130317 15021287 119 17458068170221733917 15183329 4 17022894671278899690 15230672 131 18336260125030437154 15274700 242 17313095324405871635 15352257 5 18409448098842108850 15361156 5 18115877458626725171 15444296 121 18412269436994290529 1577012 14 18186805799248306212 15799311 1 18335148600341853442 17093844 174 17775278361535571457 17324776 126 17552905635154413391 20771845 165 17899409784792031093 23516275 137 18044673996251320146 23522609 53 18117584948946533580 23559900 14 18272929423142668768 24771293 8 17822854316571819900 249057 3 18409448081546357381 25223398 141 18339079401893046646 335507 130 17749394776092484268 3383291 50 17418085547212787079 397830 11 17845079839881996280 4073 2 18342453764318237002 4403749 210 17988350572820835430 44802255 64 17386272213666672399 4616759 239 17775279452615936978 484985 159 18338790234825685423 4918590 53 16271916151811642922 5104073 3 18200586008037637448 58083652 198 14908172054776639234 58260988 114 17096102397798406939 58902169 19 17894634755963253380 6009941 240 18201720630769889345 6691757 9 18342462526489292859 68570916 9 18188213203975279220 > 655.2 23.56 3.55 1.57 42.08 3.4 0.31 -1.47 -1.97 -9.22 -0.01 -0.39 -0.16 -1.53 > 1428.885 > 355.3 > 2 5 10 $$$$