21140022 -OEChem-03292408343D 28 29 0 1 0 0 0 0 0999 V2000 -1.5881 1.9989 1.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 2.6881 -0.1249 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3323 0.9287 -2.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -1.0635 1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 -0.3133 1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 1.8061 0.3325 N 0 3 2 0 0 0 0 0 0 0 0 0 3.5067 0.3031 -0.5444 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -0.6789 1.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -0.4183 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 0.4377 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 0.0269 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 -0.0574 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 -1.7226 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 -0.0107 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 0.4418 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -0.6460 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -2.1709 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -1.3150 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -0.2349 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.4509 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 -2.4026 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 2.0033 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 0.6419 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -3.1865 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7464 -1.6645 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 0.6318 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -1.0744 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 2.9512 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 21140022 > 0.6 > 1 4 5 6 3 2 > 28 1 -0.51 10 0.01 11 -0.18 12 0.03 13 -0.15 14 -0.15 15 0.62 16 0.62 17 -0.15 18 -0.15 19 0.69 2 -0.75 20 0.15 21 0.15 22 0.36 23 0.15 24 0.15 25 0.15 26 0.37 27 0.37 28 0.4 3 -0.57 4 -0.57 5 -0.57 6 0.49 7 -0.49 8 -0.49 9 0.03 > 2.4 > 12 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 7 8 12 15 16 19 rings 6 9 10 13 14 17 18 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 0142923600000001 > 52.1429 > 61.06 > 11132069 177 17846225479258148607 11471102 22 16225770713771589716 11578080 2 17901072490790887797 11615757 297 17313101968867749738 12236239 1 18186800313921090559 12403814 3 17346025787841038421 13296909 8 18337943515517269020 13538477 17 18408322185633171741 13581323 91 18341611533641944854 13583140 156 17487869299617458690 13764800 53 17988928812646717153 13965767 371 17688039612790148881 15219456 202 16343709841278262270 15375462 189 18115597100700467467 15653759 3 17632295696164008430 16752209 62 18412259515645567351 16945 1 18343025501584900383 17844478 74 17060627715051153491 18219364 16 15769766983450352858 19049666 15 17130725876215381734 192875 21 17894628188235551204 19433438 48 17749942272226041048 200 152 17749099032749405431 20510252 161 18202004304890940707 20600515 1 18059015111427524749 20645477 70 15864065499132803074 21486144 27 15554455123193802878 21650355 55 18271518818833975167 22112679 90 18334300876517986453 22802520 49 16844185432276921204 23402539 116 17988348365112687151 23419403 2 17697842060142509277 23557571 272 17846509135677468324 23559900 14 17917447392792622894 3286 77 18187357779132592556 474 4 17536039097050912508 6049 1 17131571469571849004 6442390 28 17414744002653336473 7097593 13 18116428142095812842 7615 1 18113343024153195604 77492 1 18187089489573573167 81228 2 18129962134201846343 90316 7 18412830192118904105 > 346.72 7 1.92 1.6 3.9 0.95 -0.32 -1.14 1.46 -2.52 0.16 1.31 0.2 -0.96 > 748.281 > 187.2 > 2 5 10 $$$$