50922681 -OEChem-04182405193D 57 59 0 0 0 0 0 0 0999 V2000 -2.6831 1.3237 -2.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.3899 -1.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 1.3258 -1.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.9275 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 0.4234 1.7017 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 0.1572 -2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 0.3827 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 1.2313 -2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 1.4526 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -0.6167 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 1.3635 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -0.1617 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 1.4671 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -3.4504 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 -3.3559 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 -2.1316 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 0.3579 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 0.5380 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -0.4401 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 2.7245 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -4.6652 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 -3.5053 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3200 0.9594 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 -0.0187 2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 2.8327 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 0.6810 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3381 1.6624 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 0.1902 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 -0.8347 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -0.6010 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 0.6092 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 1.0164 -3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 2.2159 -2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 2.4545 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 1.3871 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -0.8127 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -1.5881 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -2.5578 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -4.2582 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -3.3540 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 -2.1589 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 -2.1786 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -0.9757 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 0.7635 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -0.9995 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 3.6261 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 -5.5992 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 -4.6295 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -4.6928 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 -3.6593 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -4.3249 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -2.5695 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 1.5046 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 -0.2389 3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 3.8024 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0602 1.0083 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 1.6924 3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 43 1 0 0 0 0 5 17 1 0 0 0 0 5 27 2 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 50922681 > 1.2 > 1 115 163 116 59 29 99 158 131 95 168 171 31 111 154 157 181 77 173 134 170 147 46 71 121 13 132 142 118 180 50 54 68 104 81 114 128 150 33 80 122 42 107 167 103 119 8 85 182 73 124 179 66 39 45 84 135 155 10 123 57 93 145 126 9 140 11 177 159 7 53 136 141 22 120 106 56 139 164 97 94 98 165 113 32 183 88 83 108 144 67 70 91 101 20 79 175 69 23 62 36 153 3 160 125 76 63 87 148 86 65 27 44 55 112 60 130 17 78 51 90 129 176 96 127 92 172 24 37 178 133 38 61 21 166 138 43 64 49 19 30 146 143 102 89 28 105 35 110 152 6 58 40 174 151 162 48 34 25 74 109 52 137 47 149 117 161 15 82 100 156 18 72 169 2 16 75 41 26 4 14 12 5 > 32 1 -0.57 10 0.41 11 0.54 12 -0.14 13 0.09 16 0.37 17 0.41 18 -0.15 19 -0.15 2 -0.81 20 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 3 -0.66 4 -0.87 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.62 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 7 0.27 8 0.3 9 0.3 > 9.2 > 9 1 1 acceptor 1 2 cation 1 4 cation 1 4 donor 1 5 acceptor 3 14 21 22 hydrophobe 6 12 18 19 23 24 26 rings 6 2 3 6 7 8 9 rings 6 5 13 17 20 25 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 030904B900000001 > 74.7715 > 45.671 > 10483366 6 17897979505006384399 11370993 144 18130792222515567134 11445158 3 14996866397566415462 11552529 35 18268702986582038214 12422481 6 17823704053225730306 12523318 42 18340766030664205976 12633257 1 18411145756984003505 12788726 201 18048620383848224439 13004483 165 18051980509047789071 14020679 6 18060423499522830321 14068700 675 18196074767658341287 14674994 50 18124575716942917615 14840074 17 17749113274876601546 14950920 106 18339353158682073360 15183329 4 13686304582797300188 15338160 23 18269835492539063184 16120349 306 18261108534998862131 16994733 274 16414356646873004697 17349148 13 14707218665143107888 18927931 339 16009032731210502504 19377110 9 17749384936544299684 20511986 3 17676753341037536896 20554085 129 18198332975726963913 20775530 9 17686907523951490167 22393880 68 11674874524380956396 3459 110 18268706293875836880 3882209 13 17483103135554532575 445580 42 17896043319846314266 602551 16 18410577314347386382 6431902 208 15719110241303035016 653340 110 18342740753701393278 7064713 232 18337116678488698786 > 529.85 12.22 4.24 2.24 19.7 6.29 0.49 -5.47 -7.45 -6.71 -0.26 0.05 -0.92 -0.65 > 1104.066 > 299.6 > 2 5 10 $$$$