46883474 -OEChem-05092414483D 54 57 0 1 0 0 0 0 0999 V2000 -1.4657 -2.5409 -1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 -1.7135 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -1.6479 0.7355 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 0.4778 0.6788 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2495 0.1759 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -0.9021 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 -0.7792 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 -2.0510 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 1.3855 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 1.2015 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.0062 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 1.8708 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 1.7200 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 2.6907 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 2.5398 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 3.0251 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -1.2567 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -0.9271 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -1.2012 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 -0.4866 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -0.5420 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 -0.8162 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5088 -0.0877 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 1.2576 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -1.0482 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 1.6427 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -0.6633 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1664 0.6821 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6474 1.0992 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -0.3006 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 -0.7707 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -1.4726 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6414 -1.0431 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -0.3187 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 -2.6337 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -2.6818 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7016 0.6270 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 2.1886 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 1.3457 2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 1.6983 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 1.3543 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 3.0794 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 2.7987 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -1.6319 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 3.6648 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -0.9652 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -1.4155 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -0.2879 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -0.7717 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 2.0193 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 -2.1012 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4023 2.6902 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 -1.4111 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2011 0.9817 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 46883474 > 0.8 > 1 10 104 33 91 55 93 117 5 42 103 81 59 92 52 6 83 56 105 17 113 40 58 97 76 109 45 72 62 107 101 34 73 108 66 116 44 79 49 67 53 94 74 31 82 115 38 70 106 20 51 23 118 86 9 61 54 77 120 121 102 99 88 13 96 27 78 111 69 68 22 4 21 37 95 24 29 32 64 85 65 25 84 19 112 47 7 39 30 36 50 63 46 28 15 26 43 71 100 12 114 60 110 18 80 119 35 3 14 89 90 8 41 98 16 75 2 48 87 11 57 > 38 1 -0.57 11 0.69 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.66 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.55 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.3 8 0.3 9 -0.14 > 6.2 > 6 1 1 acceptor 1 3 donor 6 17 18 19 20 21 22 rings 6 2 4 5 6 7 8 rings 6 23 24 25 26 27 28 rings 6 9 12 13 14 15 16 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CB629200000001 > 96.9429 > 30.448 > 10165383 225 17917156005242577859 10670039 82 18335134289710887090 10730089 173 18409729565012132706 10871710 139 18334850594257261245 11595378 159 17749661918510296272 12166972 35 17604712308177263903 12596602 18 16732984258423621416 13402501 40 18413671326945877384 13782708 43 16988842830236498910 14068700 675 17631162169149577095 14279260 333 16342870819965731602 14840074 17 18333736818827187693 14856354 85 17489593372013808725 15183329 4 18410573977458724582 15575132 122 18187641367143711357 15876981 60 18264771137201361367 15927050 60 12571913856034631659 17492 54 18191278543782935333 18336668 15 17967817175538738429 19958102 18 18343305825779947070 20511986 3 17168411658727335933 21236236 1 18412545418501431878 21304303 64 17968088687146026565 21623110 236 18339647840403598593 23198884 109 17632861923092937906 23402539 116 18412544327279461022 23559900 14 18129089186278669689 255183 451 17764018469631887191 392239 28 18410299090360673776 4325135 7 18341896281389042164 469060 322 16877943840900426204 484985 159 11455878183785971221 5364581 5 7997098208289159534 6700243 42 17196892523386235510 7237137 82 18343582962765211482 > 560.4 15.18 2.91 1.45 23.39 1.22 0.2 1.24 -1.28 -2.32 -0.76 -1.48 0.06 -0.83 > 1216.306 > 304.2 > 2 5 10 $$$$