49792836 -OEChem-04262402193D 52 55 0 1 0 0 0 0 0999 V2000 -6.5333 -3.2011 -2.6136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 -1.3435 2.3839 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 1.9126 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 2.8323 2.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 0.9323 1.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -0.0738 1.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 0.4221 0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 1.5217 1.6447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6280 1.7886 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 0.5943 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 0.5362 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 -0.2642 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 0.1808 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 -0.6028 2.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 -0.0159 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 0.4758 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 1.0510 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -1.4200 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -0.9749 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 -0.7963 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9884 -1.7753 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 1.1281 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 2.2787 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 0.8643 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -0.8369 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 -1.9817 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 2.3558 -2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 2.9311 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 -2.0631 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 -3.2078 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 -3.2485 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 1.0898 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 2.5337 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 2.2291 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 2.6874 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 3.4181 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 0.0032 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1697 0.7952 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -1.0666 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 -2.0335 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9483 -1.2397 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -0.9067 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -0.4699 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 0.6953 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 2.7980 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 0.0778 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -1.9680 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 2.8638 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 3.8872 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 -2.0948 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -4.1310 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 -4.2033 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 6 42 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 13 19 2 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 30 2 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 49792836 > 1 > 1 10 46 59 109 182 41 164 96 144 116 84 16 175 74 90 196 101 134 47 31 204 167 38 105 57 160 102 171 123 207 63 61 146 95 180 156 136 54 77 36 119 159 33 9 208 70 184 158 138 89 194 131 170 181 192 206 35 48 183 115 66 83 18 191 154 193 173 88 55 127 65 3 75 39 200 155 143 85 81 53 64 86 172 72 152 185 147 163 120 80 176 133 141 12 27 82 188 6 111 187 44 122 166 22 91 165 178 210 118 174 186 45 21 104 139 137 79 124 190 199 71 189 110 51 205 177 37 97 153 149 201 94 100 132 13 112 87 103 52 49 162 209 93 145 60 151 34 98 114 129 78 106 99 32 62 169 203 68 130 56 150 2 113 24 58 168 43 128 50 140 142 157 202 198 197 8 125 20 42 15 126 69 148 117 161 17 195 4 73 23 5 108 14 25 30 7 76 135 179 40 28 107 67 19 29 121 26 11 92 > 47 1 -0.18 10 0.05 11 -0.14 12 -0.15 13 -0.15 14 -0.11 15 0.44 17 0.12 18 -0.15 19 -0.15 2 -0.08 21 0.18 22 -0.15 23 -0.15 24 0.69 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 35 0.36 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.15 41 0.15 42 0.37 43 0.37 44 0.15 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 6 -0.49 7 -0.55 8 0.45 9 0.14 > 8 > 9 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 5 2 5 10 14 15 rings 6 11 12 13 18 19 21 rings 6 16 17 22 23 27 28 rings 6 20 25 26 29 30 31 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02F7C74400000001 > 81.9543 > 45.722 > 10554248 39 17967820444182533708 11135926 11 17969521440806864572 11809386 21 17989203733946250875 11991303 11 15647064759078209299 12373685 5 18187919629991104946 12758862 56 16988564667644930619 13878862 14 17530958112379878886 14347332 77 18131346423768110893 14415361 349 18271537386569135390 14951699 99 10809618169935099643 15183329 4 18408324388735305294 15461852 350 17989490727956066704 1577012 14 18412272709405889937 16067689 68 17986096427760282406 19377110 9 9871746879970386050 19958102 18 17095522863926143857 21033648 29 15575000606039403544 21223535 225 17459458958601109829 21585481 104 18114445809447748725 22061861 79 17822015289449447730 2303208 19 16371590131838384656 23081809 10 18341059535749822016 23559900 14 18114196220129089664 2838139 119 17385718059336735169 32027 91 17676771968632538090 3459 83 18187647972618399777 3504750 166 18055350232449442256 3610482 184 18269017365398616809 4015057 19 18187652413609829080 4173938 306 17969773267508202016 437795 139 17917419947941317795 44249763 50 16154270674965839157 5085150 59 17417806202529253671 5104073 3 12678912172987770746 531348 171 18338515210725919901 5326457 24 18202282463947618959 57816373 69 18056762032120455614 58902169 19 18336824174126032635 59682541 52 18261102006679804815 6086070 43 17168419475667976664 6697151 62 17749098955967112576 77296 10 17703224010082115354 > 617.89 21.02 3.56 2.72 6.06 0.92 0.38 8.32 -10.04 -4.34 -1.05 3.38 0.49 -7.13 > 1321.605 > 344.4 > 2 5 10 $$$$