2998938 -OEChem-04252404473D 37 40 0 0 0 0 0 0 0999 V2000 -0.2085 1.3913 0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 1.1133 -0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -0.2569 0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -0.7016 0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 2.7246 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 0.6095 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 1.0329 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 0.0571 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 -1.0643 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 2.2023 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 3.2107 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 -0.0116 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -0.8808 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -2.3380 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 4.6640 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 -1.2872 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 -2.4310 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -1.9089 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -0.4501 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 -2.5193 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7345 -1.0607 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1818 -2.0953 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 2.0898 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 2.3150 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -0.9371 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 0.8776 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -3.2327 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 5.1816 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 5.0590 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 4.9090 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4987 -1.3895 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1092 -3.4088 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -2.2454 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 0.3424 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -3.3249 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -0.7332 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 -2.5713 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 11 2 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 2998938 > 0.6 > 1 6 4 10 11 9 3 5 8 7 2 > 34 1 0.65 10 -0.15 11 0.11 12 -0.15 13 0.1 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 -0.15 23 0.27 24 0.15 25 0.4 26 0.15 27 0.15 3 -0.58 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.71 6 0.11 7 -0.07 8 -0.15 9 0.23 > 3 > 9 1 2 donor 1 3 cation 1 3 donor 1 5 acceptor 4 1 2 4 6 cation 5 1 5 7 10 11 rings 5 2 4 6 8 9 rings 6 13 18 19 20 21 22 rings 6 8 9 12 14 16 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002DC29A00000001 > 54.1289 > 45.78 > 10411042 1 18410854339210457778 10622 236 17557403682074255263 1100329 8 18268432339434795649 11045515 52 18114747031935655460 11056379 131 18051700936836153046 11265709 11 18411421670130715376 11578080 2 17749931311612576844 12107183 9 18342187622760025321 12363563 72 18412269410812704974 12516196 113 18411698781605477370 12553582 1 18337948995906179330 12596602 18 13686003298434525279 12633257 1 18342469123153215083 12788726 201 18045219345443897338 12839892 36 17619609719881154760 12841375 25 18411699881011298276 12969540 37 18263358264727740574 13009979 54 17988376909296499161 13140716 1 18270677563231213272 13533116 47 18126284375582395603 13631057 29 18338801096902984342 138480 1 18410572928758632760 13955234 65 18053104205246097265 14251757 5 18190458247267552069 14767858 380 18261691354298669662 14790565 3 17547011827716856745 14866123 147 18125161524759422545 15042514 8 18123471583434068192 15342816 4 18410864235326811030 15352361 1 18411418392997133694 15927050 60 17764874984419566918 17492 89 18195244640832930507 1813 80 18272942600202156788 18222031 100 18201996625067727703 20286276 3 18265054824597587171 20374829 77 18410854334978988803 20388580 30 18411422838446313308 20403669 9 18342460322232755279 20567600 70 18336541716013105610 20645477 70 18266454506925623015 20693207 138 18041553758634831087 20832881 197 18334012779160576339 21033648 29 16987986207372386403 21120745 212 18128554699289919992 21250096 35 18409729543210644838 221490 88 18191592049845394083 22182313 1 18266154236787474876 22950370 63 18410862027260050274 23366157 5 18116430538692897061 23559900 14 18339353171608510409 23566358 27 18123748913978166295 3004659 81 18113618950433384830 3091708 16 9355628451192089000 314173 41 18411141346126281126 335352 9 18411135793614373349 3421961 26 18340766039317567328 4409770 3 17901378992320583109 46194498 28 17458625687120446053 463206 1 18334014986225971851 465052 167 18343308088763572647 5104073 3 18200881781287563187 5486654 36 18337123310508957091 59755656 215 18194683898149723748 6669772 16 17837220642494682804 6823239 73 18411129260272842666 7164475 11 18119532038305270310 7364860 26 18196371635302104585 77188 2 18411698777342587332 7970288 3 18411698747088230638 8863177 126 17970361510487385923 9709674 26 18192148424541579771 9841814 1 18261662770479165208 9981440 41 17472973381924052537 > 427.84 11.12 4.32 0.8 3.54 5.27 0.06 -11.94 1.67 -2.48 -0.39 -0.74 -0.26 -0.11 > 957.056 > 225.5 > 2 5 10 $$$$