46883508 -OEChem-05142411143D 60 63 0 1 0 0 0 0 0999 V2000 4.7604 2.0754 -0.2947 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4817 1.1829 0.6891 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 1.2326 1.6928 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 2.5763 -1.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 1.4044 -0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 2.2167 0.6028 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -0.7765 0.5908 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6663 -1.0033 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 0.7661 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 -0.2477 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9584 1.2329 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -1.4658 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5572 -1.3574 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 2.1000 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 -2.2237 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 -1.3304 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -2.8461 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -1.9526 1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 -2.7105 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 2.8943 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 1.9610 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 1.0568 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 1.9981 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 0.2265 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 0.1896 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 1.1309 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 -0.6730 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -0.3095 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -1.9221 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 -1.1950 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 1.0208 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 -2.8076 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 -2.4441 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6847 -0.6443 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 -2.0705 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 1.2076 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 1.0134 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -0.6557 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8965 -0.3545 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 1.7304 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 1.7188 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 -2.4469 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5696 -0.9404 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0703 -1.1353 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 -2.4186 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 -0.7439 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 1.7732 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -3.4470 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 -1.8496 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -3.1969 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 3.3251 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.7313 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 1.0203 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 2.6965 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 -0.5090 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 1.1728 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 -2.2230 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 -0.9356 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -3.7801 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 -3.1338 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 26 2 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 46883508 > 1 > 1 31 176 55 15 173 50 117 189 65 83 93 131 147 101 79 26 78 151 199 119 159 62 138 187 73 130 27 162 156 45 57 191 113 200 20 59 70 102 118 111 53 86 37 39 95 181 126 69 35 177 163 167 40 11 63 112 120 133 205 19 67 193 136 124 99 77 52 43 58 32 68 84 152 81 185 194 75 180 143 96 17 166 16 188 137 64 146 203 140 76 182 105 89 5 94 190 157 10 161 61 92 48 49 54 202 196 165 41 148 153 2 85 4 141 56 82 23 122 91 175 7 18 197 158 134 9 33 179 114 109 24 128 14 144 103 171 90 29 169 172 100 87 123 192 21 160 201 108 3 28 184 142 42 198 116 155 60 204 125 8 88 44 178 80 97 74 12 98 30 135 150 183 6 121 168 107 132 106 145 127 174 51 186 47 149 154 34 72 104 170 46 115 195 38 36 22 164 110 129 13 66 139 71 25 > 42 1 -0.34 11 0.3 12 -0.14 14 0.69 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.44 21 -0.14 22 -0.15 23 -0.15 25 -0.15 26 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 1.16 32 -0.15 33 -0.15 4 -0.57 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.66 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 0.14 9 0.3 > 8.2 > 6 1 4 acceptor 1 6 donor 6 12 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 27 28 29 30 32 33 rings 6 5 7 8 9 10 11 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CB62B400000001 > 91.758 > 30.448 > 11828532 37 17970357134174277467 12422481 6 18120407335359885601 12596602 18 15697995275367923898 13402501 40 18412829062347229103 13782708 43 18270683035689175398 13811026 1 18413103953529244287 14251740 79 18263088738365637761 14931854 50 18261938666989476279 14950920 106 16128644276348399963 15081414 286 18340778121150111866 15082195 135 18262534671222684924 15183329 4 18342176656880836602 17349148 13 15123511431954652814 17627616 140 17753329764435808459 19958102 18 18261110725379441510 20511986 3 17846491561104290514 20775438 99 17336989018512633543 22393880 68 18116147766599113876 23559900 14 18413389826637083032 23572383 38 18409731772441089762 3383291 50 18261115214158648459 4015057 19 18202277017860503048 469060 322 16877950416579921135 508706 21 18260266313877166719 5283173 99 18335700503539143136 > 641.47 14.94 3.54 1.62 7.98 0.18 -0.04 3.19 1.85 0.15 0.4 -1.35 0.09 2.42 > 1392.805 > 350.7 > 2 5 10 $$$$