70581867 -OEChem-04242421193D 54 57 0 1 0 0 0 0 0999 V2000 -2.6576 -2.4760 -0.5938 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -2.3117 0.8958 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 0.0564 2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0832 -1.5652 -1.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 0.1234 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 -2.2448 0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 0.1094 1.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 0.0854 -0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2926 1.2731 0.2517 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0753 1.3006 -0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8505 -0.0202 -0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4573 0.4115 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4388 -1.2089 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 -1.2907 -0.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2185 2.4783 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 -0.0243 -0.6919 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6037 1.9457 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 2.5461 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 0.0919 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 2.5539 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 1.2732 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 -0.3302 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -0.0611 -2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 -1.2493 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 1.3120 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -1.6565 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 -1.1963 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 0.0742 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 1.1801 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 1.3645 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.0092 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -1.2837 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -2.0779 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 -2.1572 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 3.3132 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 2.8422 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 2.2595 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 2.3963 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 3.4543 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 2.5963 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 0.9319 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 0.1604 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -0.8267 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 2.6744 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 3.4301 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 -1.0496 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 0.6564 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 0.1751 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 0.4767 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 -2.3897 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 2.2493 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 -2.3406 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 -1.5119 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2363 -3.0993 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 27 1 0 0 0 0 3 12 1 0 0 0 0 3 49 1 0 0 0 0 4 14 1 0 0 0 0 4 50 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 54 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 M END > 70581867 > 0.8 > 1 2 > 22 1 -0.15 12 0.34 14 0.28 16 0.28 2 -0.15 20 0.14 21 -0.28 22 0.45 24 0.01 25 -0.14 26 0.34 27 0.16 28 0.54 3 -0.68 4 -0.68 49 0.4 5 -0.57 50 0.4 51 0.15 54 0.4 6 -0.68 7 -0.57 > 3.4 > 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 8 9 12 15 17 rings 6 10 11 16 18 20 21 rings 6 16 21 24 25 27 28 rings 6 8 9 10 11 13 14 rings > 28 > 7 > 0 > 0 > 0 > 0 > 1 > 9 > 0434FE6B00000001 > 88.2222 > 61.006 > 11405975 8 18060133258570160648 12236239 1 17749394732900361276 12403259 226 18409160026336929284 12422481 6 18202005399754277063 12553582 1 18409156718958591953 12633257 1 18410582803378706123 12788726 201 17346054336774297992 13009979 54 18041849415509436668 13140716 1 18342176717205213321 13224815 77 18340761632628536429 13583140 156 17750492083621439245 13675066 3 17846497058144899528 14178342 30 18127418843110581176 14223421 5 18410857625203272245 14341114 176 18335423456541690128 14420673 8 18266741277528957578 14955137 171 18272940409832470456 15196674 1 18411135869969203601 15209289 33 18259701207264678298 15685185 35 17028837703769321188 15788980 27 18261107465425001428 16110190 28 18342735235015901952 16945 1 18337381669444380477 17349148 13 17989202651150287964 17492 89 18335977657762949434 1813 80 17458624557575968189 19591789 44 18410852187632218038 19862831 5 7853587806936141565 200 152 13479131315740241093 20261772 1 18343018917067784417 20739085 24 18337399343182419669 20775438 99 11895313571052128233 21033648 29 17488726909622247488 21267235 1 18408328773822905314 22182313 1 17844534305593698860 22950370 63 18334297561114353072 23522609 53 18119562940041817748 23559900 14 18337102359067616904 2838139 119 14044360436839022539 312423 11 18187088389961861388 335352 9 18339637841434650421 350125 39 18410859858517960524 392239 28 18339092544466488411 4340502 62 14836128766630877541 465052 167 18335991921111585888 5104073 3 18272367611344680936 59755656 215 18262516983466093630 > 532.33 11.6 2.57 1.38 3.36 0.39 -0.33 -4.55 4.43 -0.17 0.08 -0.39 -0.23 0.03 > 1159.472 > 290.1 > 2 5 10 $$$$