5280939 -OEChem-04262421223D 61 61 0 1 0 0 0 0 0999 V2000 -1.2285 3.6741 -1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 2.9383 -0.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 -2.4163 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3836 0.4963 0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1316 -0.6995 -1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 1.9086 0.4803 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8966 1.4800 -0.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4974 3.4079 0.1675 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8195 2.6609 0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9072 3.8736 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 1.1376 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 0.1868 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 1.5733 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 0.8217 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 -0.8808 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 1.2121 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -2.1807 0.3006 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3286 -3.3798 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 0.4750 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -3.2196 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 0.8647 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -4.3786 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 -4.2570 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 0.1260 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -5.4249 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 1.7753 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 1.4011 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 3.9365 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 2.4629 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 4.1185 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 4.7570 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 1.2639 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 0.0650 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 0.1205 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 2.6475 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 1.3898 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 4.6375 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -0.2573 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 1.0079 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 3.6998 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 -0.8208 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 2.2908 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 1.0416 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 -2.1384 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 -4.2906 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -3.5362 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 0.6715 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -0.6062 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -3.1301 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4485 -2.2947 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 0.6298 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 1.9394 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0786 -1.6816 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -5.3209 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 -4.4337 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 -4.2221 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 -3.3192 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -6.3757 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -5.4672 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 -5.3195 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1463 0.0228 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 37 1 0 0 0 0 2 9 1 0 0 0 0 2 40 1 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 61 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 M END > 5280939 > 1.2 > 1 94 48 100 57 88 99 19 7 43 92 64 55 36 89 59 87 41 56 61 79 96 28 83 46 105 39 24 63 70 81 37 71 21 15 58 86 91 66 40 65 106 34 12 69 93 68 25 26 104 74 22 5 31 11 62 51 8 85 82 84 27 47 67 90 97 80 29 38 54 4 35 98 102 20 101 76 45 52 60 103 14 53 30 49 50 16 95 18 78 44 73 33 6 9 77 75 72 32 23 2 13 42 10 17 3 > 19 1 -0.68 12 -0.29 15 -0.29 17 0.42 2 -0.68 21 0.06 24 0.66 3 -0.68 34 0.15 37 0.4 4 -0.65 40 0.4 41 0.15 5 -0.57 53 0.4 61 0.5 7 0.14 8 0.28 9 0.28 > 14 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 11 13 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 10 rings > 25 > 5 > 0 > 1 > 0 > 0 > 1 > 1 > 005094AB00000001 > 29.393 > 71.106 > 10049733 162 18191882330417860318 10290309 65 17976821986865976316 10411042 1 18194964265546676105 11056379 131 18410856555540663864 11756154 5 18118401976069138482 13631057 29 18411416232734014192 14251757 5 17975425916309355630 14725015 67 18197214957027028099 14844126 61 18408889563893314265 15439362 3 17905042556511236613 15927050 60 18269273457371224679 16719943 64 18409729595040766642 17627616 140 18337111138377318458 19311894 1 18050002496130450786 20771845 165 17681548135258702349 21796203 349 17757026584715906633 23559900 14 18341886386106854056 3882209 13 16831463340004997462 397830 11 18129651028800337912 4073 2 18342460314497070428 6138700 20 18267583684241354135 > 485.14 15.44 7.43 0.78 41.3 8.42 0.06 -2.37 0.66 -8.13 0.31 0.09 -0.25 0.54 > 938.91 > 295 > 2 5 10 $$$$