12353292 -OEChem-12282221473D 27 29 0 0 0 0 0 0 0999 V2000 -2.3288 1.7898 -0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -0.4099 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 0.9756 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 -0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 -0.6527 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 -1.2215 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 0.3234 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 1.5665 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 -2.1724 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -1.4587 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 1.3093 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 0.3616 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -0.8874 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 0.4962 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -2.3048 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 2.6504 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 -2.2435 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -2.6731 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -2.7290 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -2.5435 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 2.3895 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 1.3806 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 -0.1804 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 -0.1082 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 -1.5229 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 0.9440 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 9 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 12353292 > 0.4 > 1 > 18 1 -0.08 10 0.18 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 0.15 17 0.15 21 0.15 22 0.15 26 0.15 27 0.15 3 0.04 4 -0.18 7 -0.15 8 -0.14 9 -0.15 > 0 > 3 5 1 2 3 4 8 rings 6 2 3 5 6 7 9 rings 6 5 6 11 12 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00BC7F0C00000001 > 37.8477 > 15.307 > 10062212 137 18410847793648903467 10411042 1 15744443397724304064 10608611 8 18411133632433706128 10616163 171 18412547642894220750 10967382 1 18410856529601489702 11132069 177 18410288125081768192 11471102 20 18410853257042119100 11806522 49 18337669844554209495 12032990 46 18411423920799040918 12251169 10 18410856538170234345 13140716 1 18411136965222482395 13221675 6 18410575080389262619 13296908 3 18411139160008941926 13380535 76 18412545388368420303 13760787 19 18261115192345622974 14115302 16 18187092762396486637 14144814 61 18410856529638393632 14325111 11 18410573989705076160 15196674 1 18410575123323091814 15442244 35 18194682570988472290 15536298 74 18342738516233707440 16945 1 18266740186163593957 17802600 8 18410851036322714736 17804303 29 18413111662378452893 18186145 218 17894906339044724830 18522853 276 18413387622548661808 19591789 44 15605413780827127652 200 152 17988917882060216461 20201158 50 18411419488129112306 20510252 161 18200313200157483601 20645477 70 18341612581503357878 21267235 1 18410583855039356690 21501502 16 18410013272897090076 221490 88 18336835294107266962 2334 1 18410855494656763686 23402539 116 18412535531107057934 23402655 69 18411698764098456884 23463225 33 18409167697195401612 23559900 14 18413666920630957640 2748010 2 18411418410171273564 3312278 4 18411703213842577651 335352 9 18122343484519554268 34934 24 18410567400971880627 3545911 37 18410857667746633204 474 4 17313958544598206596 5104073 3 18410855494498515610 528886 8 18411414016330065483 53812653 166 18343578577319071264 69090 78 18413385423957838423 7364860 26 18343019969893837174 8809292 202 18334017211208298427 9709674 26 18341898463148188655 > 312.54 7.58 1.96 0.62 0.29 0.22 0 0.31 0 0.5 0 0.01 -0.01 0 > 685.25 > 171.6 > 2 5 10 $$$$