57033135 -OEChem-03292403203D 23 24 0 0 0 0 0 0 0999 V2000 2.4973 -0.9189 -1.2458 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 -0.6403 0.1848 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 1.0956 -0.6270 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -1.9549 -0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 2.2608 -0.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 0.2572 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -0.4957 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -0.2487 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 0.1762 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 1.7135 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 1.6581 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -1.9558 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -0.1731 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 2.3880 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.5707 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -2.5914 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 0.3348 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -1.2786 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 2.2838 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -2.5282 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 3.4709 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -0.1954 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -3.6648 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > 57033135 > 0.6 > 1 2 3 > 20 1 -0.34 10 -0.15 11 0.54 12 -0.15 13 1.02 14 -0.14 15 -0.07 16 -0.07 19 0.15 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.34 4 -0.15 5 -0.57 6 -0.14 8 0.14 9 0.01 > 2 > 4 1 4 acceptor 1 5 acceptor 6 4 7 9 12 15 16 rings 6 6 7 9 10 11 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036641AF00000001 > 40.778 > 20.323 > 10967382 1 18050564041222208379 11206711 2 18337096930640379149 116883 192 18270392936117356623 12524768 44 17907569586445122795 12716758 59 18340486664526954442 13140716 1 18194399120490550563 13538477 17 18187917327397887336 14614273 12 18115863006214794173 14790565 3 18338526253103149321 15001771 113 18124884705321454385 15775835 57 17822858550564885228 161256 15 18124309673334995937 16752209 62 18336529556823338979 16945 1 18337659901989613091 17134986 127 17974285417756010805 17990270 104 17690554604046677235 193761 8 18194115450659158585 19591789 44 18339366241246733203 19868273 325 18409728490901179969 20510252 161 18342738498727063937 20645476 183 18114463336243970361 20645477 70 16824731077753426887 20871998 22 18051127287676261187 20871999 31 18411702092692752133 21501502 16 18339930440418829280 21524375 3 17898291597849840337 22213442 358 18196654222780313736 22721475 48 18271249446558003571 22802520 49 18202283563416619602 2334 1 18338508750673120161 23402539 116 18339912737027456260 23419403 2 17345451847303801129 23557571 272 18343586265642801304 23559900 14 18271518681943479250 2748010 2 17977369861778775883 7364860 26 17621882419232334393 77492 1 17603861174676747554 81228 2 18410581703228853025 8809292 202 18412545409721723138 9709674 26 18271528611464950830 > 295.71 5.05 2.72 0.81 3.63 0.21 -0.02 -0.86 -1.02 -2.17 0 0.34 -0.04 0.15 > 643.087 > 161.5 > 2 5 10 $$$$