70580362 -OEChem-05032418143D 57 59 0 1 0 0 0 0 0999 V2000 -2.1425 2.0552 0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 1.9690 1.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 4.2209 1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 2.4254 -2.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -0.1663 0.6793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -0.8234 1.8762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 -2.3420 0.6606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 -0.1778 -0.6704 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7773 -2.4369 -1.4023 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -4.3439 -0.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0977 0.6839 -2.3677 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 1.3294 0.9827 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2243 1.9349 0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1725 3.3197 -0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5812 3.0901 -0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3282 1.5500 2.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 2.6197 -1.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -1.1542 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -0.7647 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -2.1133 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -1.7870 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 -2.1433 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -2.9612 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 -0.9283 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -1.3235 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -1.0974 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 -0.1516 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 -0.4834 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 1.3527 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 3.7338 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 3.9716 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 1.1196 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 2.6166 2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 1.1085 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 1.6657 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 3.3667 -2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 2.4307 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 5.0796 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 0.1423 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -2.6916 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -1.3625 3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 2.1249 -3.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 -2.8954 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -2.6056 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 -0.1635 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -0.4794 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -1.7514 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -2.1103 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 -0.7118 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 0.6505 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 0.2530 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -4.7378 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -4.9392 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0265 -1.2687 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 -0.8720 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 0.4075 -3.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6423 1.0405 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 37 1 0 0 0 0 3 14 1 0 0 0 0 3 38 1 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 39 1 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 19 2 0 0 0 0 8 26 1 0 0 0 0 9 23 1 0 0 0 0 9 26 2 0 0 0 0 10 23 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 28 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 70580362 > 1 > 1 83 46 58 53 40 36 33 94 90 47 98 99 45 49 14 85 25 21 62 54 68 77 2 15 22 97 10 82 64 56 17 101 55 63 16 28 37 52 73 32 69 50 102 41 13 95 86 59 20 34 23 60 66 92 39 84 35 79 48 67 91 6 42 71 61 75 93 12 80 74 89 57 72 43 65 100 27 19 18 96 88 8 70 24 87 44 26 30 51 4 81 78 9 3 38 7 11 31 76 5 29 > 32 1 -0.56 10 -0.9 11 -0.99 12 0.54 13 0.28 14 0.28 15 0.28 17 0.28 18 0.27 19 0.11 2 -0.68 20 0.23 21 0.37 23 0.41 26 0.47 28 0.27 3 -0.68 37 0.4 38 0.4 39 0.4 4 -0.68 42 0.4 49 0.15 5 0.05 52 0.4 53 0.4 56 0.36 57 0.36 6 -0.85 7 -0.57 8 -0.57 9 -0.62 > 10 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 donor 3 8 9 26 cation 4 22 24 25 27 hydrophobe 4 5 6 7 18 cation 5 1 12 13 14 15 rings 5 5 7 18 19 20 rings 6 8 9 19 20 23 26 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0434F88A00000001 > 59.1652 > 91.502 > 10871710 139 18260836955721285028 10906281 52 17904488398946928769 11607047 403 16619879455315935177 12553582 1 18339063961137880267 12788726 201 18336259055340662498 13583140 156 16377765852660094107 13994607 96 17749974188212543778 14251757 5 18410567366623257199 14790565 3 17909537368757196425 15475509 8 18131068225904590975 16994733 274 15213287605041615679 17492 54 18116981201140504181 17780758 139 10087629357272137086 20642791 239 18260541268782447963 21049683 271 18114464582486548223 22907989 373 18268137656889408238 23419403 2 17412700160439344985 23557571 272 17986929947942121338 23566358 2 18195498541502110896 255183 451 17838897384515306143 26353 1 18195508488588404527 2748010 2 17762569094241157241 312425 83 18124051048439264982 352729 6 17475483124905111955 4280585 95 18269257119247396994 > 517.88 9.54 4.91 2.32 23.27 1.23 0.01 -3.04 -9.35 -4.94 -0.55 1.05 0.51 -1.5 > 1081.371 > 289.5 > 2 5 10 $$$$