4114672 -OEChem-06191315433D 58 61 0 1 0 0 0 0 0999 V2000 -4.1884 4.5039 -2.2654 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3285 0.1268 -1.9333 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6637 -3.5033 -2.0503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -1.1344 2.0509 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 2.2383 2.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 2.4204 1.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9629 0.6890 -2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 0.3424 1.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 0.7531 1.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 -1.6183 0.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 0.4867 2.7120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2925 1.0816 3.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 0.5486 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 1.2913 2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -0.1663 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 -0.7914 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 1.3444 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 0.0627 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 1.1389 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -0.8075 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 1.2617 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 1.3504 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 -0.5961 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -2.6973 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 0.4829 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1566 0.5253 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 2.4855 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -2.5756 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 -3.8835 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 2.9867 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9639 1.0266 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -3.6479 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -4.9559 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 2.2573 -1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 -4.8380 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7899 1.8107 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 0.3636 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 2.0599 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 0.4560 4.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 1.6249 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 0.2202 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 0.1598 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 -1.2447 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -0.1519 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 1.8204 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 -1.6490 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 2.2076 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2282 -1.2749 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 -0.4345 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 3.0956 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -1.6462 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 -3.9865 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -5.8827 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 2.6481 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 -5.6819 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 2.7545 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6034 1.8220 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2513 1.7127 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 25 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 9 44 1 0 0 0 0 10 16 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 26 31 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 32 1 0 0 0 0 28 51 1 0 0 0 0 29 33 2 0 0 0 0 29 52 1 0 0 0 0 30 34 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > 4114672 > 1 > 32 139 178 142 68 35 43 63 200 187 77 61 197 170 90 137 12 124 190 174 4 34 125 11 110 210 184 122 193 168 83 17 79 65 25 191 113 128 155 67 71 194 127 14 114 31 99 89 116 28 18 153 44 81 117 173 171 163 143 88 166 159 91 105 172 76 192 38 36 140 152 199 135 123 80 26 176 161 111 205 5 185 69 144 148 102 33 19 94 74 169 15 54 208 181 115 75 146 93 53 183 39 100 145 30 108 82 23 147 52 29 179 188 121 154 58 95 180 109 85 177 66 1 96 141 209 106 86 2 24 87 162 165 198 167 149 37 9 50 175 49 84 10 13 72 136 62 78 206 103 107 97 55 59 164 134 126 186 8 151 195 22 104 202 129 60 120 51 203 6 16 48 21 20 138 57 150 160 112 201 207 70 132 92 45 73 40 27 42 157 196 7 101 46 131 3 119 182 64 98 158 41 130 118 189 47 56 204 156 133 > 48 1 -0.18 10 -0.63 11 0.29 12 0.06 13 0.3 14 0.57 15 0.14 16 0.65 17 0.57 18 -0.14 19 -0.15 2 -0.18 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 0.18 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.18 30 0.18 31 0.18 32 0.18 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.36 8 -0.42 9 -0.55 > 8.8 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 18 19 20 22 23 25 rings 6 21 26 27 30 31 34 rings 6 24 28 29 32 33 35 rings 6 4 8 11 12 14 16 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 003EC8F000000020 > 119.0489 > 40.598 > 10190206 1 18202289090939257522 10369192 42 18262534597812764041 10674148 151 16343983581493548899 10985338 8 17680973120256939936 11445158 3 17904806384870846161 117089 54 16055165086980516389 11991303 11 18408888459728438183 12422481 6 12251906962279196746 12717326 150 14547363937791957860 13540713 4 17772744116509705464 13690498 29 18127420166435300830 13782708 43 13038603146844452829 13911987 19 18339647741429187257 14114211 68 18341039715251223855 14675019 173 17756719885924690123 14930077 153 18043258026931854725 14931854 50 17988916743904530085 15629462 23 16702310070215648507 15803439 3 18340200800052008863 15950262 2 17096646492165234397 15975801 100 18264190457949606277 17492 54 18341888559290681835 19958102 18 18271816666399838358 20775438 99 17343468340964501928 21223535 225 17677055754560428540 21344244 181 17274810394325688615 23559900 14 17846506967663236760 23576562 1 18115877467591772116 2838139 119 17749669584726706904 4015057 19 17275107258365315856 4058900 60 18195246620775151529 4173938 306 18272075073486906560 437795 70 17987784350018172935 44249763 50 18335698399527693448 44802255 64 18188505639407932998 5104073 3 7925093395351835460 550186 7 17749679506353764283 563151 97 18126297345587545257 57527358 35 17386564631718685955 5776283 40 18410287047309071861 58260988 114 11743852347820839534 > 717.77 18.27 5.61 2.97 31.21 6.12 -1.42 -16.01 19.98 -8.45 2.55 0.03 -1.66 0.35 > 1511.556 > 406.1 > 2 5 10 $$$$