66461067 -OEChem-04252403513D 38 40 0 1 0 0 0 0 0999 V2000 2.8208 1.5384 -0.6649 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 3.9776 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 -1.4865 -0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 0.1996 1.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 2.7976 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7713 2.5289 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3446 1.6537 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 1.3722 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 1.2186 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 1.0335 -1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -0.1002 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -0.6559 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 0.1637 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -0.0216 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 -0.4564 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -0.8405 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -2.0004 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -2.1689 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 -2.7433 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 -2.3056 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 -3.7047 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 2.9943 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 3.4364 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 2.3964 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 1.6993 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 1.3605 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 -0.1243 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 -0.5014 -2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 4.7081 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -0.3986 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -2.4591 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -2.7596 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -3.7779 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 -2.3828 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 -1.8856 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 -4.3589 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -4.1330 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5115 -3.6878 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 66461067 > 0.8 > 1 43 20 16 25 42 55 28 46 9 4 5 39 38 52 35 10 44 51 3 7 14 36 13 48 56 15 31 47 19 40 11 57 50 6 59 45 22 58 27 37 60 49 26 21 18 33 17 29 2 24 61 12 53 34 8 30 23 41 32 54 > 29 1 -0.08 10 -0.15 11 0.04 12 0.23 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 0.42 6 0.18 7 -0.14 8 0.2 9 -0.15 > 5 > 7 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 1 4 8 11 12 rings 6 11 12 16 17 18 19 rings 6 7 9 10 13 14 15 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03F61D8B00000001 > 51.297 > 35.593 > 10616163 171 18124877854843368366 107951 10 17550391730638809869 10928967 22 18343866623364331654 114674 6 18046057435202705307 11640471 11 10809344442541229852 12107183 9 18270418152455817003 12553582 1 18339357461705897760 12596599 1 18058467438071609603 12633257 1 18129113246737559627 12714826 92 17987233322735527384 12969540 37 18048596216246409343 12990986 174 18338509734299817322 13103583 49 18058752259365907867 13533116 47 17980767353236559843 13911987 19 17683826654053600636 13965767 371 11383848038361227002 14251731 5 18410858775975146887 14251764 30 18058470784194440886 14863182 85 17905325482976000620 14866123 147 18124877863844675289 15422964 175 18267291196430186097 15537594 2 18337974323338717386 15664445 248 17242163767945828709 17859628 70 17978513366761846051 20291156 8 18412544280155919228 20567600 299 13008213161059803134 20775530 9 18335980956213806875 21133410 38 16973385024001254275 21315759 227 18335128774783546758 21634736 98 18336548227304449092 21713013 43 18113332007509132463 21731516 1 18272080574464799756 22849339 104 18051424967332387069 22950370 63 18411430526463997443 23379529 103 18342467997682451470 23598288 3 18200597973495283660 23728640 28 17764584322323213225 23845131 108 16109506512290386569 3117164 225 18340783632437256387 3421961 26 18269273641669735577 3737641 26 18338526346853003082 46194498 28 17315070211046220837 474 4 9078852770061592045 5309563 4 18340488966814626127 5486654 36 18201164269137778211 6433294 58 17976820114355018531 7970288 3 18412827979710256031 > 419.3 9.24 4.23 1.23 1 0.16 -0.21 10.72 -1.11 1.96 0.67 0.08 -0.09 0.24 > 890.026 > 236.3 > 2 5 10 $$$$