443103 -OEChem-10201906283D 65 69 0 1 0 0 0 0 0999 V2000 -7.2601 1.7003 1.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0220 -0.1787 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 -1.8664 -0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 0.3756 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 -2.5184 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6299 -0.5965 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 2.1136 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 3.7203 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 2.6108 -1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0803 0.7073 0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7479 -0.2553 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2428 -0.3676 -0.6559 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5686 -0.9356 0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6190 0.6362 0.6868 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4617 0.1378 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 0.2188 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9340 0.6925 -0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9465 -0.0977 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 -1.2796 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 2.1641 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -1.1474 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -1.2347 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 -1.3295 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -1.2552 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -1.5589 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -1.4920 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -1.6394 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 -0.8744 0.3454 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3369 -1.3319 0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3611 -0.2581 0.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9533 1.1116 -0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4976 1.4133 0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0156 2.6150 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1029 -1.2642 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 0.6261 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -1.9441 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9845 -0.2996 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 -0.8200 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 0.8051 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 1.0561 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8533 -0.5782 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2240 1.6953 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 0.8636 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 -0.6057 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 -0.9728 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -2.3098 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 2.2366 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 2.6319 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 2.7855 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -0.2898 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -2.0487 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2153 1.6168 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7500 -1.0841 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 -1.1686 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -1.6765 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -1.5784 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 -0.7817 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -1.5935 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -0.2217 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 1.1405 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 1.5854 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 -2.7833 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2536 0.1092 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 2.9544 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 4.5208 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 52 1 0 0 0 0 2 17 1 0 0 0 0 2 53 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 62 1 0 0 0 0 6 30 1 0 0 0 0 6 63 1 0 0 0 0 7 31 1 0 0 0 0 7 64 1 0 0 0 0 8 33 1 0 0 0 0 8 65 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 M END > 443103 > 0.8 > 1 6 61 57 33 29 7 13 52 38 36 51 30 15 60 5 8 45 19 32 46 59 63 20 53 3 42 58 31 11 4 40 17 44 23 54 50 9 56 43 35 39 26 22 27 62 2 47 41 34 49 55 14 16 12 21 28 48 25 24 10 37 18 > 34 1 -0.68 13 0.14 14 0.28 17 0.28 2 -0.68 21 -0.14 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.56 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.34 33 0.66 4 -0.56 5 -0.68 52 0.4 53 0.4 54 0.15 55 0.15 56 0.15 6 -0.68 62 0.4 63 0.4 64 0.4 65 0.5 7 -0.68 8 -0.65 9 -0.57 > 5.6 > 20 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 33 anion 5 10 11 14 16 17 rings 6 10 11 12 13 15 18 rings 6 12 13 19 21 22 23 rings 6 21 23 24 25 26 27 rings 6 4 28 29 30 31 32 rings > 33 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C2DF00000001 > 114.3935 > 101.737 > 10 15 15502382222575035214 10076449 9 16630522982272485863 10319926 262 16226054413731289865 10591671 39 17275383214403989455 10670039 82 16845295999298022371 11101153 10 18411699868707268809 11456790 92 17894901890117905320 11991303 11 18060131081323299655 12107698 1 18336544910967444704 12236239 1 18202560670269659214 13165053 68 18192710275326752159 13540713 4 15576382541974827859 13685833 64 10879992471283194099 13878862 14 18262224595504647556 14294032 229 17131001849534295833 14556957 393 17846500301505273737 14705955 166 16588013598298051029 14856354 85 17346593098193860423 15082195 135 16200154331118469194 15183329 4 16917351437051377314 15301273 46 16009029453833970395 15348495 7 17458917031752647827 15419008 145 18189887639936094304 15510800 12 12031519808490249436 1577012 14 18131350808302122159 15840311 113 18410577267028913141 16090146 7 17417823849864667710 17134984 74 11383828251642625572 18335252 114 18412258428850166212 19301679 30 17902501590352909842 19309040 13 17900553564484216452 20157964 124 18411982442931707210 20511986 3 17917985127441552136 20554085 129 15719661105550567089 20567600 247 9655574097867398469 20715895 44 18412548730206144754 20721686 56 18260831501308446281 21033648 29 17313100904090179586 21033650 10 15553907531985799779 21150785 3 17918269853466055479 21298829 104 18342172332724300520 21792961 116 17676764268341984854 22122407 14 18410303509596951416 23559900 14 16153991219067252779 23569914 152 11236107627357719465 249057 3 18413388722741284854 25269216 80 15267070284875148473 2838139 119 18411138026433150305 33382 64 9583520906112887722 3383291 50 14562828646753031121 392239 28 17530967990403745749 397830 11 18041292061898317643 4258327 124 18271248326083171039 57724786 102 18042127725464482804 58902169 19 18201994430539672574 5911458 16 18202285801174033481 6608658 132 17489320663176366801 > 626.3 21.3 2.64 1.64 0.49 1.98 -0.01 9.39 0.23 4.42 -0.28 -2.32 -0.3 -1.84 > 1358.082 > 338.2 > 2 5 10 $$$$