9451214 -OEChem-05082400553D 53 56 0 0 0 0 0 0 0999 V2000 -4.5409 -3.1019 -0.0059 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -3.4794 -1.0864 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -3.4605 1.0882 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 -3.0020 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -0.3457 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 0.7262 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -1.0132 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 -0.5268 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 0.6211 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 1.5049 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 1.5001 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 2.4713 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 2.4687 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -0.1798 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 3.3231 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -1.2145 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -1.1590 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -2.2216 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 -2.1684 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 0.3215 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 1.2753 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 0.7915 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 2.6560 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 -1.3575 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 1.7241 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 3.5656 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -2.8180 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 3.0989 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 2.1472 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 0.9493 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 0.9429 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 2.1406 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 1.9101 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 3.1256 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 3.1210 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 1.9080 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -0.7966 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 -0.8119 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 3.9515 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 4.0013 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 -0.6720 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -1.8244 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 -1.7488 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -0.5696 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -2.9085 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -1.7259 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -1.6717 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -2.8159 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 1.7158 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 3.0764 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 1.3847 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 4.6330 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 3.8021 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 49 1 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 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 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 9451214 > 0.8 > 1 21 12 25 16 13 17 28 29 3 20 27 14 6 24 15 30 10 19 4 23 5 8 22 11 18 7 26 9 2 > 27 1 -0.34 14 0.37 16 0.27 17 0.27 18 0.28 19 0.28 2 -0.34 20 0.41 22 0.31 23 -0.15 24 0.48 25 -0.15 26 -0.15 27 1.16 28 -0.15 3 -0.34 4 -0.56 49 0.4 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.87 7 -0.62 8 -0.62 9 0.27 > 7.4 > 9 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 20 cation 3 7 8 24 cation 6 21 22 23 25 26 28 rings 6 4 5 16 17 18 19 rings 6 7 8 20 21 22 24 rings 6 9 10 11 12 13 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009036CE00000001 > 82.2076 > 45.839 > 10439779 11 18194953042101137642 10940486 97 18335427820592291372 11405975 8 18410573967971764112 12107183 9 18119805815961842360 12633257 1 18270972228078506097 12788726 201 18117836827297559771 13140716 1 18411131424793752608 13583140 156 17917422189750839256 13636023 51 17772450324031825210 140371 6 17914907426559444488 14251757 5 18195258723818963758 14466204 15 17834110840625792152 15042514 8 18409172117423702515 15250474 111 18335696152579211606 17349148 13 17702944704179998664 17492 89 18410012169186070650 17818456 19 18338517430554079373 19301679 30 18264212594348940251 20286276 3 18410017649700938226 20681651 13 18201167658035760473 20691752 17 17167858673635708616 21033648 29 16986003723751522098 21065198 57 18411979148269466736 21133410 127 18113896100136436932 21133410 171 17545545375532299362 21703447 108 18269262620657164074 21781051 124 18188788149914724833 21859007 373 17680969825980205237 22393880 68 18340781424344187044 22440779 20 17102898461066986354 23558518 356 18334012821587938251 23559900 14 18342736282813965720 249057 3 18265895765544422508 3298306 158 18055072060603561623 340366 18 18263085418256211004 3411729 13 18411972565097816032 350125 39 18192716648683347729 44062 13 18340489963041362343 463206 1 17970908856645448122 469060 322 17977398448975668753 508706 21 18270123400970855439 5104073 3 18413110563162264001 5309563 4 17545043062205757051 532947 4 17693096267235418903 5385378 56 17475800845216601265 633830 44 17240207633369563136 6823239 73 18272374149002491790 7164475 11 18337389451993465117 7399639 24 17840575221730652696 9709674 26 18341891900479922933 9981440 41 17973727171319734784 > 528.61 11.63 5.01 1.12 0.43 1.29 0 1.32 -0.06 1.99 0.01 -1.47 0.04 0 > 1138.03 > 291 > 2 5 10 $$$$