69673148 -OEChem-04192422413D 42 45 0 0 0 0 0 0 0999 V2000 -4.3648 2.5125 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -0.9529 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 1.4151 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 0.9479 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 0.6359 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 -0.6604 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 1.6718 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -1.8425 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 0.9162 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 0.1168 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 2.9830 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 2.2356 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 -0.1504 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 3.2699 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 -2.4116 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -2.4115 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -1.4499 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 -3.5497 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 -3.5496 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 0.7293 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -4.1187 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -1.6344 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 -0.5292 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 1.9378 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7425 3.8890 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 0.1239 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 3.8099 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 4.3214 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 -1.9802 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -1.9801 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -2.3230 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 -3.9929 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -3.9928 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 -5.0048 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 -2.6374 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 -0.6604 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 1.9477 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 2.8558 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 1.9488 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 3.9240 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 4.3984 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 4.3981 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 10 2 0 0 0 0 4 13 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 69673148 > 0.6 > 1 4 6 12 7 5 11 2 9 10 3 8 > 34 1 -0.36 10 0.62 11 -0.15 12 0.08 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.17 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 6 0.31 7 0.31 9 -0.15 > 3 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 2 3 10 cation 6 2 3 5 6 7 10 rings 6 4 13 17 20 22 23 rings 6 5 7 9 11 12 14 rings 6 8 15 16 18 19 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042720BC00000001 > 89.3948 > 40.63 > 10050765 1 18410575090081639846 10254770 206 17471002585279965826 10319926 262 18340470220162704706 10411042 1 18050287273699121639 10616163 171 18412263935162133710 1100329 8 18337392742476711321 11045515 52 18044929314670884215 11101153 10 17974855279013808140 11297010 23 17255947980061917997 11405975 8 18336542734300039450 11991303 11 18188215299417887335 12107183 9 18047462336786398402 12553582 1 18051137191902942374 12788726 201 18335971069351884347 13004483 165 18269263741433066727 13052359 8 18409730630074370813 13134695 92 17689716785098156023 13140716 1 18340211911105821705 133893 2 16010456766467032420 13544653 18 18191587669184688262 13690498 29 18269857414184141550 138480 1 16609416386743331651 140371 6 17900827359789901226 14790565 3 18123754158023296041 14844126 61 18411129264605213722 14866123 147 18409727331534914611 15042514 8 18410016546015656051 15131766 46 15649057155577544646 15775530 1 17985522662709724585 15927050 60 18266458698556052971 16087824 20 18410855482942837469 16728300 4 16595607706299493338 17492 89 18410293636443323726 17539 30 18341604975596051703 1813 80 17910976934024565662 19301676 85 17550122359434964542 19427546 20 18336552706876575212 19591789 44 18050285864864932847 20101258 96 18266749171272068233 20197701 30 18118965793663546573 20286276 3 18410862045194527390 20642791 13 18336262457133777458 21033648 144 18336815430295441396 21033648 29 18193260911139664472 21041028 32 18119817069140336111 21049683 118 18192405521020168625 21049683 271 17395016894901608047 21065198 57 18410576142090274994 21133410 171 17473483362389729154 21307412 95 17699307477446463510 21478907 32 18266739267483931631 21521721 280 18269840818235648953 21641784 216 17970076749675694444 22224240 67 18268437841678071265 23227448 37 18411418397703441020 23557571 272 18343309184280244252 23558518 356 18187370969140708578 23559900 14 18268135646950845200 23598288 3 18338243755200886606 249057 3 18193277395713827966 2747138 104 17975703002578160480 283562 15 18262231256740805026 3091708 16 9057852102181453403 3759504 43 18335984147484673509 38695281 34 18122059806747217109 4058900 60 17977955574980342529 4073 2 18409729548486638298 44062 13 18340774745891944814 5104073 3 18410568505791241952 5171179 24 17843671407698432049 5309563 4 17977949316970463922 59025328 239 17124764586542718927 5969126 39 18198615734344650654 59755656 520 18264766558507292788 6004065 56 17690551313933592411 6138700 20 17259346566298134734 6669772 16 17983294820308070911 77188 2 17833834146559033319 9709674 26 18270965640073603398 > 493.68 10.5 5.52 0.85 15.92 0.67 0 -2.83 0 -10.12 0 -0.59 0.72 0 > 1105.436 > 259.2 > 2 5 10 $$$$