309594 -OEChem-06181303323D 33 34 0 0 0 0 0 0 0999 V2000 5.7173 -2.1911 -1.0482 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 1.0134 -0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 0.9065 -1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 1.6775 0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 1.6718 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7235 0.3578 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 -0.6487 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 0.1605 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 1.3983 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 1.2914 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 0.4557 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -1.8698 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0217 -1.0605 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 -2.0757 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -0.4730 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 0.8300 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 -1.0388 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 0.2646 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1003 -0.6698 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 1.9057 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 2.4857 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 1.9643 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 -0.5005 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 0.9435 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 2.4388 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 0.7473 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 -2.6600 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 -1.2213 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 -3.0264 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 -0.7532 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 1.5738 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 0.5562 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -1.1009 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 13 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 309594 > 0.8 > 1 173 111 125 48 41 15 110 95 62 180 151 138 42 185 158 132 122 179 83 142 183 4 166 79 189 80 170 24 36 29 181 13 124 5 31 16 107 182 91 155 86 145 23 154 59 26 18 137 140 118 55 2 94 176 109 22 88 139 128 12 38 161 143 39 3 8 144 72 178 89 164 159 76 133 117 123 113 85 64 57 81 136 96 60 90 63 156 14 7 58 101 6 121 160 56 115 43 75 129 114 40 46 105 71 153 165 34 87 65 177 9 51 68 175 100 171 32 82 172 147 157 169 27 11 49 77 28 67 30 102 163 84 184 131 130 97 135 116 50 127 187 69 33 148 93 149 78 174 35 47 74 99 44 146 21 134 45 98 168 141 162 120 188 66 37 106 25 150 119 92 54 108 126 20 52 53 103 167 19 112 61 104 10 70 73 152 186 17 > 29 1 -0.18 10 0.57 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.36 22 0.37 23 0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.73 5 0.44 6 -0.14 7 -0.15 8 -0.15 9 0.34 > 6 > 5 1 2 acceptor 1 3 acceptor 1 4 donor 6 11 15 16 17 18 19 rings 6 6 7 8 12 13 14 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0004B95A00000001 > 47.7571 > 25.379 > 10378564 45 8213876902839820992 10498660 4 8718829799116719478 10912923 1 15123211252775280236 11046707 91 18040992938695180917 11069576 57 15502918728931390866 11370993 144 17203056183792005301 11545043 162 18343016645267643792 11552529 35 16341994701928539335 11796584 16 18260538987854087920 12596602 18 17060618923206126307 12633257 1 16701741652473258391 12670546 177 14129057023631714737 13103583 49 17703520921318584905 13583140 156 17774709896749540693 13675066 3 17917703574638848724 13887833 79 13767914720064608803 13914758 101 18201714051765929197 14123255 352 10519987058396547547 1420 369 18334575771725982259 14251732 14 17603879904913262426 14251757 5 16082235041085199099 14251764 30 18340492145654563870 14341114 328 15339120168919272011 14420673 8 18128263276772910262 14528608 73 11025794314385420427 14848178 5 18187075187321921267 14950920 106 17060338543572520771 15183329 4 11097841974543950232 15188451 53 18340757221965934291 15238133 3 12895066319760599378 15348495 7 17775564247269505266 15463212 79 10807933743838715141 15537594 2 17822576006009241699 15880784 105 18130788988035882907 16994733 274 12894531906108522155 17349148 13 17749394758126670730 17780758 139 17989211412904729729 17959699 21 8142083174016765070 1813 80 18040436620023461765 18222031 100 17967249806163923052 193927 3 18186806906621751033 20281389 69 10592042453453502622 20621476 21 18338808831564396470 21054139 6 17385722487643118786 21968339 14 13406796640899198326 22289505 5 11818995176108653182 235170 7 14056996109647637163 23559900 14 18408878568661485077 270888 7 10447390691509993355 2767999 5 11095884847730052018 2838139 119 9006787461898552983 2916195 48 9294993661990286774 3089732 80 18341336600180442686 312425 54 17988929963513557379 316301 35 18340200792195433170 351380 3 17967536778735494475 4028521 119 8646775499482120765 4259306 186 17095235921493053817 44062 13 17895186680545838581 441001 317 9079110055555566933 5104073 3 17846213298878467448 559249 180 18260543404040466477 5924683 9 17060048311716435743 7970288 3 18187929546886553371 8863177 126 18202002101905579542 960060 61 15357694193351736324 999808 66 17916309347188369718 > 376.16 15.09 2.1 1.48 3.44 0.69 -0.26 9.72 -3.48 -0.66 0.36 0.31 0.03 1.33 > 785.224 > 212.9 > 2 5 10 $$$$