17110399 -OEChem-05062413093D 48 51 0 0 0 0 0 0 0999 V2000 -3.5714 -3.8999 0.2377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1166 0.1369 0.4778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 2.1995 -1.1437 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -1.3088 -1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -0.7853 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -1.7024 0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 1.2090 1.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 0.0975 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -1.2677 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 1.0883 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 2.9291 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 2.2608 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 -0.2275 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 -1.3652 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 0.5317 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 -2.1985 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -1.3273 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.2085 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 -2.0924 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 -2.4839 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -1.4430 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4843 -0.3992 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 -1.7642 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -2.4650 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 4.0147 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 2.6963 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9612 0.9820 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -1.4091 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 4.4257 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 3.7764 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 1.5939 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -2.5577 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 0.6731 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -2.1658 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 -3.0935 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -3.3804 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0088 -2.4883 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -3.3650 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 4.5261 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.1954 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 1.7859 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 0.7429 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 1.3783 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6517 -1.2693 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 -0.6351 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0318 -2.3720 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 5.2636 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 4.1092 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 32 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 25 2 0 0 0 0 12 26 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 22 2 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 0 0 0 0 26 30 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 17110399 > 1 > 1 60 151 103 123 140 33 172 12 134 186 13 133 182 152 26 164 79 155 168 32 161 128 63 18 145 67 4 36 112 183 135 73 87 116 91 159 149 66 136 113 114 24 72 158 166 119 137 169 185 126 8 157 84 54 31 93 127 45 25 109 175 76 20 77 146 111 105 131 162 92 81 69 120 148 89 141 86 94 80 130 44 6 35 10 117 142 147 51 181 5 143 106 64 107 15 88 96 173 34 177 98 68 58 108 2 52 39 56 41 48 167 17 124 97 150 121 75 22 165 62 59 83 180 46 118 154 9 102 125 53 139 122 23 170 29 115 49 78 144 129 176 101 171 43 100 156 38 57 178 132 85 3 28 37 65 110 90 14 179 50 95 184 74 160 99 42 27 7 11 82 174 70 163 138 153 16 21 47 19 30 40 61 71 104 55 > 40 1 -0.18 10 0.33 11 0.04 12 0.23 13 -0.14 14 -0.14 15 -0.15 16 0.18 17 0.08 18 -0.15 19 0.34 2 -0.18 20 -0.15 21 0.57 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.14 29 -0.15 3 -0.08 30 -0.15 31 0.15 32 0.37 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 47 0.15 48 0.15 5 -0.57 6 -0.55 7 -0.57 8 0.05 9 0.12 > 6 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 7 10 11 12 rings 6 11 12 25 26 29 30 rings 6 13 14 17 18 20 24 rings 6 8 9 15 16 22 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0105157F00000001 > 98.7725 > 40.676 > 10050765 1 18195249052191442627 10290309 65 18266178327396376863 10670039 82 18268728125779769158 10675989 125 16822768943619429205 10688039 33 18334014952224292756 1100329 8 18411143575720774835 11456790 92 18335434435353617337 11963148 33 17187845858015491031 12035758 1 18340782459737169531 12107183 9 18341062860982982633 12156800 1 16300039412550156957 12166972 35 17894917317518950702 12422481 6 18127675227067333376 12788726 201 18189915135867985598 13402501 40 18413670214417076154 14020679 6 18187657937597129195 14394314 77 18335703780963115843 15274700 259 17895739713963301013 15439362 3 18192430990408640385 15927050 60 17621885709451498956 15961568 22 18412271627579975342 17980427 23 17846229813223061153 20642791 13 17843974650460584721 20642791 178 18266755742973165549 20771845 171 17682113623774321239 22956985 138 17974568305745527402 23366157 5 18118409681466534423 23559900 14 18339637966653288161 24771293 8 18130793305232363145 25019877 29 16774075185043386814 3178227 256 18264790817722433467 3680242 22 18337966600971552136 392239 28 18410016503013528218 4280585 95 18408876347909516747 4409770 3 18044365042263116181 469060 322 18339938012825591168 9981440 41 17254835274114662337 > 603.27 14.13 5.21 1.15 4.7 4.4 -0.13 -10.18 3.99 0.76 0.01 0.41 0.26 0 > 1293.476 > 336.6 > 2 5 10 $$$$