54693395 -OEChem-04242420293D 36 39 0 0 0 0 0 0 0999 V2000 -0.8724 -2.4476 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 2.3111 0.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 1.2179 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 -0.0095 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 2.4705 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 2.4157 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 1.2695 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -0.0127 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -1.2227 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 1.2650 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -0.0413 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 -1.2038 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 -1.2301 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 -2.4297 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -2.4327 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 -0.0132 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -0.0582 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 0.0585 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 -0.0317 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 0.0850 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 0.0400 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 2.6825 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 3.2898 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 3.3628 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 2.2715 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 1.1679 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 1.4818 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -1.2453 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 -3.3898 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -3.3743 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 -0.1138 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 0.0947 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -2.3452 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0975 -0.0668 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 0.1409 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 0.0607 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 33 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 54693395 > 0.6 > 1 > 29 1 -0.53 10 0.62 11 -0.01 12 0.05 13 -0.15 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.45 34 0.15 35 0.15 36 0.15 4 0.12 5 0.3 7 0.14 8 -0.14 9 0.03 > 1.6 > 6 1 1 donor 1 2 acceptor 6 16 17 18 19 20 21 rings 6 3 4 5 6 7 8 rings 6 3 4 9 10 11 12 rings 6 4 8 9 13 14 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03428E1300000001 > 62.1315 > 30.518 > 10411042 1 18050286964683269250 10967382 1 18410856581626387448 1100329 8 18409726283747458650 11471102 20 18410291419464082892 11796584 16 16588301623236778458 12011746 2 18409453570566750782 12107183 9 17766852632581625689 12236239 1 17775566434230680739 12403259 415 17894629232603395533 12553582 1 18340769256453793734 12644460 14 18335423473800505490 12788726 201 17560539329568079360 13009979 54 17630332930612140546 13140716 1 18267018547784770690 13583140 156 16733803394000608656 13675066 3 17894916251982107867 13760787 5 18341894078328944471 13862211 1 18339075978830881362 14178342 30 17910378812762896208 14790565 3 17904211673671323148 15196674 1 18339361868611576433 15848702 151 17917153780043518351 15961568 22 16443353134148595492 16945 1 18410857663915876578 17357779 13 18261383395905076933 17818456 19 17200528312007515769 1813 80 17986403182808658590 18186145 218 18413392046343663375 200 152 18272927194434021061 20612939 158 18411134736408807717 20645477 70 18335134297667851279 20739085 24 18265355944137882169 21033648 29 17968082136603481493 21033650 10 16056063297232019010 21065201 7 16298386834131448347 21267235 1 18340212882259144654 221490 88 18335985246822208436 22182313 1 18188192226785462404 23184049 59 18412268328470208399 2334 1 17978790443639135586 23402539 116 18199459974538610022 23557571 272 14045748110343721651 23559900 14 16878225259916454762 2748010 2 18050290559522513826 335352 9 18410856590580195894 33824 294 18409447003371798992 34797466 226 15195283183350602537 34934 24 18341044228976475798 350125 39 18339084774554547552 42630746 31 18412825802176686630 474 4 18339922722441505360 484985 159 14934591944586466410 5104073 3 18409729607650972955 602551 16 15123213477483612925 7364860 26 18412545410133036748 77492 1 17704071794293435355 8272917 22 18412548699529405013 9709674 26 18335986376345918211 9981440 41 17122235752584989769 > 415.45 9.25 2.62 0.91 7.14 0.03 0.03 0.19 0.19 -3.44 0.05 1.06 0.04 -0.07 > 931.45 > 217.9 > 2 5 10 $$$$