136417 -OEChem-09042102413D 52 54 0 0 0 0 0 0 0999 V2000 0.0920 -0.5245 0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -2.6807 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 2.9556 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.3696 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 0.1509 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 2.3596 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 3.2765 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -0.6407 -1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 -0.9241 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 0.9671 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -0.3069 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 0.5706 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 -1.4302 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 2.1341 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 1.1289 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 1.8547 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 0.1792 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -1.2731 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 0.0042 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -0.0494 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 0.0371 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -0.4196 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 -0.5616 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 -0.3330 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 -3.3274 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 3.3503 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -2.5592 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 0.2734 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 0.4780 -2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4394 -2.3203 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 0.0531 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 0.2115 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 -0.4412 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 3.0585 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -2.7508 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -4.3105 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -3.4655 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2319 4.2533 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 3.5947 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 2.5873 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 -2.0858 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -3.6346 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 -2.1814 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 1.1619 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1712 -0.6202 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 0.3777 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 1.2587 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4168 0.8780 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 0.1419 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0990 -2.8331 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -2.4475 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 -2.7585 1.7262 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 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 19 1 0 0 0 0 5 28 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 14 2 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 136417 > 0.8 > 1 13 14 18 2 15 10 4 17 6 8 9 12 7 16 3 11 5 > 34 1 -0.16 10 0.09 11 0.08 12 0.05 13 0.08 14 0.47 15 0.08 16 0.09 17 0.03 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.36 6 -0.53 7 -0.57 8 -0.36 9 -0.36 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 10 11 12 14 16 rings 6 10 11 13 15 18 19 rings 6 17 20 21 22 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000214E100000001 > 151.3076 > 60.957 > 10622 236 17773570867560627383 11227688 84 17838619959697744670 11796584 16 16587737625616811386 11963148 33 18335698386073670850 12236239 1 17846225492343452337 12553582 1 18411980234949102579 12596602 18 16774076284654824802 13140716 1 18194967572265254064 13402501 40 18260272983787752499 13544653 18 18335708216967954445 13782708 43 17603868940125766939 14840074 17 18202562877945835119 15183329 4 18268976623934602285 15927050 60 17549266277778116404 17349148 13 17561085838945216949 17357779 13 18260824891269414261 17492 89 18193839245823727866 1813 80 18270700700225129645 19301676 85 16680631759333803623 200 152 18343019982525616185 20028762 73 18130511924202088446 20511986 3 17560508590988086561 20645477 70 18334859450015595689 21033648 29 17822561815822696333 21033650 10 16443061665262981765 21197605 99 18123761012886156675 21267235 1 18412271631700829762 21623969 137 18336551602600578979 21641784 216 18041861531623001492 22393880 68 17967523593571296947 23557571 272 17168143460011105725 23559900 14 18260260858873418929 23569914 152 17257346571726249383 24771293 8 18130498734853349280 2871803 45 18335417929018818386 314194 84 18273213118780838919 34797466 226 16878515638544557813 3737641 26 18129108826768241270 3882209 13 17107595304390591955 46194498 28 17604712330142613301 463206 1 18341609386147682511 5104073 3 18268989774881525472 5283173 99 17749097860497770549 5309563 4 18409735054012342899 57527295 17 17896296096784722251 > 564.56 14.36 3.42 1.35 5.51 0.66 0.29 -7.38 0.39 -2.07 0.77 2.2 -0.18 1.61 > 1225.056 > 310.3 > 2 5 10 $$$$