439533 -OEChem-03292403423D 34 36 0 1 0 0 0 0 0999 V2000 0.2793 -0.8741 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 2.6925 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 2.8227 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 1.7063 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -3.0292 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -0.6970 -2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 -0.7147 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 0.3108 0.5314 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0073 1.5274 -0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8923 0.0358 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.7220 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 0.4842 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -0.7429 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 0.5364 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -0.2072 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 0.0277 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -1.9249 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -0.6475 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -1.8760 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -0.4595 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -0.2245 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 -0.4682 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 0.4775 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 1.4097 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -0.2143 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 0.2160 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -2.8814 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 3.4250 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.6149 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -0.2285 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 2.4608 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 -3.7826 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 -0.8514 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 -0.6807 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 20 1 0 0 0 0 6 33 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 M END > 439533 > 0.6 > 1 3 9 12 4 5 8 11 10 6 7 2 > 32 1 -0.36 10 -0.14 11 0.42 12 0.09 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 -0.15 22 0.08 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 33 0.45 34 0.45 4 -0.53 5 -0.53 6 -0.53 7 -0.53 8 0.42 9 0.34 > 1.6 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 11 12 13 rings 6 10 15 16 20 21 22 rings 6 12 13 14 17 18 19 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 998 > 0006B4ED00000001 > 59.908 > 55.864 > 10411042 1 18265334998241775410 10622 236 17915433139020758519 11471102 20 18335986449539677816 11796584 16 16370718198075024410 12107183 9 17910688570247074377 12236239 1 17917716820612881979 12553582 1 18411706461012186470 13134695 92 18409730672755453892 13140716 1 18122908904696725968 13533116 47 18343584062076613419 13544653 18 18335144154696923444 13760787 5 18412545409531864551 14386348 63 17676491670133721251 14576447 43 18200866408887453903 15196674 1 18337675221832229992 15375462 189 18202567284629707784 15848702 151 18411703166698319923 16945 1 18409455816782106672 17349148 13 17917712409354739751 17357779 13 18186514389099785741 1813 80 18271259213450629270 18186145 218 17385444302168121385 18222031 100 18271525312687350670 200 152 18341611508103924801 20028762 73 18272930488427180502 20511986 3 17845923109107462689 20645477 70 18260828219594385218 21033648 29 17749378300344956869 21065201 7 16153426160015305019 21267235 1 18411708651656633926 21641784 216 17968960599497834996 221357 26 18260539018667971541 221490 88 18335423401086754388 22224240 67 18200021989159884544 23175994 123 18040440988421926125 23402539 116 18338797797397455858 23557571 272 14548474521866495233 23559900 14 17095520665341037162 25147074 1 18267603324894358912 2871803 45 18114464470405675418 312423 11 18266473026808629628 314194 84 18342455949961231435 33824 294 18408604794861082584 345986 75 18130787798509160400 34797466 226 16443359683783777879 46194498 28 17531247330939901525 465052 167 18342464737443298287 474 4 18126002904215181544 5104073 3 18339364063155275304 5281201 14 17748828514128434573 5283173 99 17896591804671531821 573450 72 17275387599306901755 602551 16 15410608237493225663 7064713 232 17203326663426098183 7471813 234 18202839954934368409 77492 1 17846505867608107353 7970288 3 18337953363920516298 9709674 26 18333454231021047520 > 411.66 10.77 2.35 1.09 5.71 0.56 0.12 -4.78 0.62 -3.53 0.08 1.77 -0.16 -0.45 > 916.511 > 218 > 2 5 10 $$$$