68725801 -OEChem-05082414013D 53 56 0 1 0 0 0 0 0999 V2000 -1.1942 -4.4343 1.5554 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -0.1885 -2.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 2.5086 0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 0.1972 0.6049 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 1.2094 -0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -2.1356 0.8876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 5.1092 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 4.0188 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 4.9354 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 2.6239 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 3.5413 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 1.2432 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -1.0000 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 -2.1471 1.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5215 -1.1719 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 -0.0020 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 -1.6217 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 -1.6884 2.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -2.4332 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -0.1339 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 -2.0209 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 -0.7408 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 -2.5358 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -1.3847 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -1.5396 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -0.2594 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 -0.6589 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7648 0.7096 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 5.0646 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 6.0949 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 4.1194 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 4.1476 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 5.0986 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 5.6935 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 1.9054 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 2.4143 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 3.4204 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 3.4715 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -2.9025 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.1759 3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -1.9122 3.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -0.6085 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -3.3571 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 0.7517 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -2.6966 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 -0.4046 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 -3.5082 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0153 -1.4559 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 -1.8519 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 0.4228 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 0.9825 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 1.6365 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 0.2280 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 68725801 > 0.8 > 2 107 117 147 13 56 155 110 11 106 84 111 149 156 92 52 103 140 42 124 151 14 148 78 141 90 157 131 134 135 144 120 122 58 109 93 61 15 73 17 30 22 121 118 44 39 128 132 97 154 87 76 68 82 145 75 36 48 74 64 123 50 119 125 142 32 80 113 129 116 40 127 8 81 29 108 60 43 35 150 53 51 34 33 152 89 16 114 88 3 133 27 83 70 130 26 57 59 12 101 99 54 6 79 100 102 18 55 146 138 98 65 137 25 1 71 72 19 31 67 47 10 115 38 24 46 21 49 126 28 37 5 104 112 85 105 23 7 91 95 4 45 62 9 139 96 69 41 86 20 136 143 153 66 94 63 77 > 32 1 -0.19 10 0.37 11 0.37 12 0.72 13 0.41 14 0.7 16 0.31 17 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.84 39 0.4 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.87 > 6.2 > 9 1 1 hydrophobe 1 2 acceptor 1 6 donor 3 1 14 18 hydrophobe 4 3 4 5 12 cation 6 15 16 19 20 23 24 rings 6 17 21 22 25 26 27 rings 6 3 7 8 9 10 11 rings 6 4 5 12 13 15 16 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0418AC2900000002 > 104.7198 > 46.182 > 10165383 225 16536826165173827656 10675989 125 18335977554519827212 10871710 139 18123201107989850593 11115154 58 17846213363472203633 12156800 1 17763430968974527857 12293681 160 18187926140607709034 12293681 4 18337122193485708898 12553582 1 18339936969111796354 12788726 201 18265052444980080882 13149001 5 18189617309697688595 13911987 19 18048898569681625868 140371 6 18338245954852032072 14537116 161 17834919064257873253 14681490 219 18339918200199580725 15210252 30 18187359917842053924 15775530 1 17901667399163402539 17138139 8 17477444674892279877 18335252 114 18269540686384741293 19930381 70 17475246072405722787 20465049 17 18335696136037204367 20567600 299 18125152998769571284 20600515 1 18337372942471586882 20642791 13 18195808471391323542 20775438 99 17622973079371058999 21860390 5 18198047265321441404 221357 26 18409722946604745127 23536364 44 18191862327752576893 23558518 356 17904487294654659718 23559900 14 18336837485131425078 238 59 17622155089299176495 23929065 36 18196637516249056856 3027735 51 18124041126421278018 340366 18 17988352767485899015 59025328 239 17988345031985762414 5969126 39 18271247119613969014 621550 34 17183918397594621107 6287921 2 17395309356599730087 6438718 38 17913232882913256714 7164475 11 18196372512092449366 7226269 152 18260540135322382786 7399639 24 17183632528871433482 81228 2 18337678520878803704 9981440 41 17261011737987196241 > 562.37 8.28 6.56 1.9 1.44 8.11 -0.35 -3.83 7.05 -1.17 -3.08 1.77 -0.88 1.3 > 1188.994 > 321.7 > 2 5 10 $$$$