66557724 -OEChem-04242411523D 45 48 0 0 0 0 0 0 0999 V2000 4.4822 -0.7830 1.7122 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -2.5057 -1.2541 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 2.5345 0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 3.8317 -0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 1.5151 -0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -1.3344 0.7682 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 -0.4199 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9689 0.9593 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -1.3315 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -3.0933 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -2.3396 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -0.9434 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 1.8151 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5128 -0.0876 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 1.2916 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -4.1454 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 -2.6521 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 2.8669 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 3.0649 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 2.0480 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -4.4340 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -3.6983 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6452 1.0613 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 1.0034 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 2.5992 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 0.5101 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 2.1058 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 0.5614 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 -2.0136 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 2.8918 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 0.8564 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5028 -0.4948 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 1.9568 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -4.7241 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -2.0882 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 2.5598 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 4.1372 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -5.2447 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -3.9380 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 0.5820 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 3.4299 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 2.5511 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4733 1.1058 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 -0.4960 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 0.6895 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 31 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 66557724 > 1 > 1 208 206 180 196 14 193 57 118 103 168 194 92 154 62 9 164 138 27 79 96 70 182 54 187 24 82 123 189 102 39 21 131 42 104 30 73 98 136 51 181 89 53 71 64 186 6 12 161 188 197 97 46 126 34 25 177 74 13 112 55 191 22 91 26 50 119 8 140 207 75 88 172 183 33 44 171 166 203 170 110 49 68 40 31 130 137 29 201 87 48 99 173 178 111 152 35 108 3 205 133 149 81 23 117 95 105 61 90 47 106 80 144 128 60 184 176 160 37 2 127 198 120 109 41 11 200 162 59 116 107 202 69 45 199 36 146 148 169 195 72 85 114 7 167 159 143 192 86 115 142 56 157 15 163 17 83 10 129 32 20 38 16 78 158 147 150 134 155 101 18 63 141 165 58 65 43 93 100 67 121 151 113 135 28 153 139 132 19 77 4 124 94 122 174 84 185 145 5 76 204 125 179 52 156 190 66 175 > 40 1 -0.18 10 0.04 11 0.23 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 0.34 2 -0.08 20 0.08 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.14 29 0.15 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.55 6 -0.57 7 0.05 8 0.12 9 0.33 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 2 6 9 10 11 rings 6 10 11 16 17 21 22 rings 6 20 23 24 25 26 27 rings 6 7 8 12 13 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 03F7971C00000001 > 85.5981 > 40.669 > 10675989 125 16681457028936044487 10693767 8 16907765040800599903 10939801 23 18335128809912853832 11014199 57 17258215697382304662 11200772 71 17972621020004653644 11513181 2 18057313990666537247 11578080 2 16734088061008640751 12788726 201 17691686005622341110 12978246 48 18336820914408995608 13122387 1 17475229098884651702 13402501 40 18341902883033136932 138480 1 18050852113242565191 14028597 1 17631193960534361105 14114211 80 18269575959874664464 14251757 5 18193573378952966716 14289585 56 17240202106675075524 14659021 117 17693081273256616448 14790565 3 18337961189450655989 14866123 147 18268993261762414583 15403338 16 17241867823087018003 15420108 30 18130510747965916423 16719943 64 18409452526826433014 17859628 97 18410295847559618797 19319366 153 17676764392194040400 19591789 44 18266457788243558017 19930381 70 18338518521723393599 20028762 73 18056200404779344807 20764821 26 18411140212724251622 20775438 99 16401935854027991431 21133410 171 16688177154248749622 21344244 246 18339630171693516423 22113638 7 18265328593659313308 3298306 158 18410573963966940685 338550 245 18335420136922236908 42626532 9 17756731649312710307 5265222 85 18265064681226376212 5385378 56 18270415893034201393 57091435 65 18337675187425070895 5776283 40 18266480814227877398 6138700 20 18410299120224491149 6287921 2 18055069852900336571 > 560.25 10.52 5.86 1.14 0.92 3.97 -0.05 -5.73 -1.18 0.93 1.74 0.84 0.46 -1.05 > 1210.841 > 308.7 > 2 5 10 $$$$