2157 -OEChem-04262419143D 60 62 0 0 0 0 0 0 0999 V2000 2.1727 0.3364 3.0407 I 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 2.6317 -2.6114 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -1.7406 0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 1.5789 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 2.1300 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 -0.3118 -0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 0.4793 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 -0.4177 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -0.2081 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1995 0.9870 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.4867 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -2.3941 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 0.8073 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2504 1.9536 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 1.0709 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7607 0.1426 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 -1.3365 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 0.4650 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -1.9769 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 1.2062 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -3.7710 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1605 2.4691 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4446 0.7379 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2639 -2.5406 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 1.4567 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -3.3576 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -4.2366 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 0.8148 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 1.7227 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 0.9402 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 1.8479 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 1.3364 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -0.0430 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6979 0.1294 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6237 1.4843 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 1.6911 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 1.1267 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7562 2.8037 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8550 1.4510 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7079 0.9042 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3706 -0.6558 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 -1.7144 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8057 -0.9700 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 0.2308 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -0.4125 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -1.3222 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 -4.4463 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6922 1.6452 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9048 3.1571 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5874 3.0064 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 1.5763 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6621 0.0015 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4169 1.1404 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9717 -2.8778 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3410 -2.3491 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0887 -3.3758 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -3.7495 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 -5.3027 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 0.4176 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 2.0218 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 M END > 2157 > 1.4 > 1 32 31 15 34 2 12 17 22 18 5 16 9 24 30 29 19 3 11 25 33 28 14 26 10 7 23 27 8 13 35 4 20 21 6 > 31 1 -0.08 12 0.14 13 0.27 15 0.57 16 0.27 17 0.27 18 0.28 19 -0.15 2 -0.08 20 0.09 21 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 0.08 31 0.08 4 -0.36 46 0.15 47 0.15 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 7 0.18 8 -0.04 9 -0.09 > 11 > 10 1 1 hydrophobe 1 2 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 3 8 9 11 12 rings 6 11 12 19 21 26 27 rings 6 20 25 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000086D00000001 > 72.432 > 50.848 > 10674148 151 18260547827524667488 11331351 85 18113336414631817236 11524674 6 17632577153871231847 117089 54 17828775271748398266 11796584 16 18272939357913317758 12107183 9 18408890650129688645 12144603 126 18114473331577647148 12633257 1 15983988227309864398 12643181 29 18341891913750076642 12788726 201 17831301967302166555 14117953 113 18336267860514366685 14251751 18 18342178925277060078 14394314 77 18335700568285321528 14420673 8 18412831300115250774 15021287 119 17894918467911374476 15064986 96 18338529551706325539 15230672 131 18410853214441255410 15439362 3 18124035634054365929 15537594 2 17894904140105722914 15849732 13 18186804660027295045 16110190 28 18411700998056703950 18603816 31 17846203484403721983 21781055 127 18199760154831560001 23516275 137 18118705248363696538 23559900 14 18200304545587502632 23569917 315 18411703219024814295 249057 3 18335422374009984709 335352 9 18411135840489910813 34797466 226 11746938659928272808 3552219 110 11963397302201073215 397830 11 17915731180302812752 4017518 198 18202002114500533063 5081480 168 15719671078142804438 559249 180 18410013273345664875 6009941 240 18130790087895527082 6371380 46 18131627876858736913 6691757 9 18059866069076780259 7970288 3 17619064375073331342 > 639.25 20.25 4.09 1.8 16.3 4.26 -0.65 -3.6 -1.28 -4.23 2.25 1.57 -0.83 -1.43 > 1305.407 > 379.3 > 2 5 10 $$$$