23643386 -OEChem-12282204163D 53 56 0 1 0 0 0 0 0999 V2000 8.7249 0.7605 0.4127 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5727 0.4933 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -1.7087 0.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4310 -0.7122 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5600 1.9414 -1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2031 -2.6195 -0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 3.7320 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 2.8797 1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -1.1187 -1.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 -0.2435 1.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 0.4086 -0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 1.1068 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8305 -0.4568 1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1854 1.9653 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0881 -0.3763 -0.6670 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8377 1.0728 -0.2486 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1223 -1.3336 0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3551 1.4122 -0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6791 -0.8406 -0.0758 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0662 2.7255 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 -1.4214 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -1.4093 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 -1.1410 1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -1.1164 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 -0.8358 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -0.8470 1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -0.5244 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.5575 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -0.8478 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -0.3041 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 0.9922 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -1.3604 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 1.2313 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 -1.1214 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 0.1746 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0236 -0.4808 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2122 1.2439 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4056 -1.4661 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9866 1.4550 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3555 -0.8787 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5161 -0.6435 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4984 1.6920 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9535 -2.5234 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -1.6435 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 -1.1491 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 4.6034 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 -0.6307 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -0.9042 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 1.8267 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 -2.3763 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 2.2430 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 -1.9496 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5754 0.4686 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 20 2 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 10 27 2 0 0 0 0 11 35 1 0 0 0 0 12 53 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 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 19 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 34 2 0 0 0 0 32 50 1 0 0 0 0 33 35 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 M END > 23643386 > 1 > 1 51 75 57 19 77 12 65 78 55 11 35 63 18 70 25 62 27 30 44 14 6 48 50 8 60 74 31 26 76 43 37 46 28 4 73 39 67 68 24 72 33 3 61 54 40 59 7 29 69 9 5 34 49 45 52 47 53 42 38 10 20 64 32 58 56 21 66 15 2 41 16 71 17 36 23 13 22 > 48 1 1.67 10 -0.57 11 -0.27 12 -0.68 13 -0.65 14 -0.65 15 0.28 16 0.28 17 0.28 18 0.34 19 0.56 2 -0.56 20 0.66 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.09 26 -0.15 27 0.47 28 -0.01 29 -0.07 3 -0.36 30 0.03 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.5 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.5 6 -0.68 7 -0.65 8 -0.57 9 -0.16 > 7.2 > 21 1 10 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 20 anion 4 1 12 13 14 anion 6 2 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 30 31 32 33 34 35 rings 6 9 24 25 27 28 29 rings > 35 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0168C4FA00000001 > 105.4004 > 106.809 > 10076449 9 16415479358990433585 100830 39 18411140221282641229 10299344 5 10879994657701005806 10670039 82 18409728448568964937 10917259 128 18267294344804966032 11181472 205 18041006125173084484 11456790 92 17312824896797312420 11477941 20 18272925047425633997 11524674 6 13190344586968736425 11991303 11 17274819211909469999 12082328 90 18202284680419457271 12664476 115 18202843258491933369 13726171 33 18126291840441713777 13811026 1 18412546535240921236 13914758 101 18408326579833238290 14856354 85 8502654796985125403 15131766 46 17836644494470835580 15183329 4 18411986831834045115 15604295 49 18272366538405502304 1577012 14 17894907396355740051 15975801 100 17822845360736910077 21150785 3 14908184157761960710 21756936 100 17821733836728562091 21774942 28 18335423426967613776 21781055 127 16878234061311844238 21792961 116 17561089076749717311 23569943 247 16661754476145500738 23576562 1 17345743226380579076 2838139 119 18409453604420418213 3633792 109 18341338799514882374 4093350 32 18186515485108146538 4098825 35 18342179917108959751 4339292 15 17845647196741928143 437795 83 17346323656719215192 44280117 145 17775282816413917495 445580 204 18259988162962536905 44802255 64 18060700594065662703 4516262 110 17822286826721194111 5385378 56 16298381336478611410 54039377 194 12967122835814548557 5937810 71 17917720050313050289 6058803 2 15433165908576144734 6201320 215 18340199683661451696 636775 72 18335140890538447380 6691757 9 17313112968242059435 99344 41 18408323268160550806 9937071 3 13190326973946483672 > 647.83 29.12 2.48 1.43 31.29 2.07 0.45 12.83 -2.68 -5.12 0.13 0.53 -0.22 0.27 > 1406.053 > 354.1 > 2 5 10 $$$$