11302 -OEChem-03232314523D 51 54 0 1 0 0 0 0 0999 V2000 -4.9363 -1.1166 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9423 -0.1323 -1.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 0.8227 0.4494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3933 -0.4278 0.1680 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7835 0.7039 -0.3825 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5972 -0.5602 -0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7542 -0.3620 0.9539 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4852 0.9818 0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3895 -1.7553 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -1.7844 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 2.1268 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 1.8229 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -0.3377 -0.9748 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5893 2.2071 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 1.1657 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -1.5385 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 -0.6526 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -0.4488 2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 1.0242 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -1.5328 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -0.2062 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 0.8491 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 -0.3925 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 0.6428 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 1.0702 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -1.9477 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -2.5955 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -1.8153 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -2.7114 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 2.9860 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 2.2277 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 2.6826 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 2.1807 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 -0.5636 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 3.1210 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 2.3173 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 1.3668 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 1.5799 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -2.5047 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -1.4831 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 0.1754 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -1.5816 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 -0.6506 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 0.3074 2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -1.4283 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -0.3103 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.9031 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 1.0960 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.7052 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -2.3268 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -0.7855 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END > 11302 > 0.6 > 1 2 > 7 1 -0.68 13 0.28 19 0.06 2 -0.57 20 0.06 21 0.45 51 0.4 > 2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 6 12 13 15 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 14 rings 6 7 8 16 19 20 21 rings > 21 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 00002C2600000001 > 73.9677 > 35.655 > 10366900 7 17968379043597880483 10498660 4 17894622639354213117 10759866 29 17676767565626083040 10863032 1 17095249098558290994 10967382 1 18338222890618910425 11578080 2 17131821024315115624 11961588 58 17604150444924109452 12236239 1 17822283557818467738 12553582 1 18272097067233726890 12788726 201 18055924186341606936 12892183 10 10951767422577297206 13134695 92 16343701053975641632 13140716 1 18265884783566391169 13221675 6 18336263539159503147 13224815 77 18113897173797508009 13296908 3 18412255134388658497 13544653 18 16271654373829193348 14289901 80 15647044937619014009 14790565 3 17765726719347723921 15163728 17 16372390495447658847 15196674 1 18410565176606225629 15238133 3 17896867786010348945 15536298 74 18272642489246492425 15635459 17 18412260670353472669 16752209 62 18339913810584943169 16945 1 18264766734595715929 1813 80 14189585126441612992 18186145 218 18131347514341644683 19862831 5 18409730642558566988 200 152 16917356917867451222 20233049 118 18335134276583411420 20645476 183 17676490561847821731 20645477 70 18201152251735212604 20871999 31 18410581664616273662 21069387 34 14979950371964007406 21637258 2 15841276935520801270 21756936 100 11676321499453998206 221357 26 18341891892333178221 22182313 1 18195816399594776170 22907989 373 17896021175474841437 2334 1 18409158922477151673 23402539 116 18339924818981495622 23493267 7 17967257481164856139 23557571 272 18201710748376935568 23559900 14 18202273727783639560 2748010 2 18337659901857965065 2838139 119 16009610095654042228 296302 2 14129059222707665749 3004659 81 18262520269928458534 3323516 105 18413108380954737212 474 4 16298396789775820614 4990 188 18343019990788379756 7364860 26 18129936918238297016 74978 22 18343015627228226883 9709674 26 18269547415738409927 9981440 41 17393616096520800388 > 420.43 8.1 2.1 1.49 1.92 0.46 -0.51 -0.87 3.88 0.07 -0.1 -1.01 -0.19 0.29 > 895.307 > 231.7 > 2 5 10 $$$$