69687237 -OEChem-04172421363D 78 83 0 1 0 0 0 0 0999 V2000 2.7803 2.2542 -1.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 2.1330 1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 1.9264 -0.1699 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 0.1967 -0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 0.8907 -0.8048 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 -3.6546 0.3218 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4985 2.8972 0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 1.8190 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 2.5453 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 0.6914 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 3.0304 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.2215 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 1.3138 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 1.7088 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 1.6343 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 0.4808 -0.4737 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3358 0.3835 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 0.9933 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 -0.8022 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 2.6091 2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4090 1.1337 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 -2.0339 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4619 -0.6817 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4880 2.7600 2.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 1.6996 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5689 2.0326 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -2.8886 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8212 2.0046 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -2.5308 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 -3.8969 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1627 -2.0439 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5439 -0.1964 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 0.7243 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7271 2.7296 -1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -2.9010 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -4.9213 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 -2.9210 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3269 -1.0733 -2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -3.9195 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0276 -2.4357 -2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -4.9132 2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 2.5517 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 3.3979 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 1.8695 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -0.0909 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 0.2249 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 3.7908 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 3.4947 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 0.3780 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 1.9393 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 0.3720 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -0.1526 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -0.8291 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 -0.8461 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 3.1854 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 0.6050 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2584 0.5680 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 3.4526 3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5519 2.1638 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5439 -2.1876 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 -2.4414 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 0.8633 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -4.2244 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 0.1761 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 0.0441 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6843 0.9431 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 3.6093 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3169 2.0821 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7131 3.0647 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -2.1417 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 -5.6954 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5577 2.4534 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9574 3.7521 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 -3.9820 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1680 -0.6952 -3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -3.9350 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6370 -3.1185 -3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 -5.6950 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 25 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 16 1 0 0 0 0 5 25 1 0 0 0 0 5 56 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 63 1 0 0 0 0 7 28 1 0 0 0 0 7 72 1 0 0 0 0 7 73 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 57 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 24 26 2 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 35 2 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 60 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 31 61 1 0 0 0 0 32 38 2 0 0 0 0 32 62 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 39 1 0 0 0 0 35 70 1 0 0 0 0 36 41 1 0 0 0 0 36 71 1 0 0 0 0 37 40 2 0 0 0 0 37 74 1 0 0 0 0 38 40 1 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 69687237 > 1.2 > 1 56 52 4 18 135 136 44 176 66 38 41 97 144 87 178 177 24 82 75 88 78 86 108 102 19 126 60 163 51 110 69 53 17 10 127 122 109 111 137 20 179 174 172 104 49 145 115 72 121 25 129 81 83 74 92 128 34 68 125 31 165 105 91 54 29 73 166 35 9 155 132 146 70 100 2 112 114 76 94 14 183 157 185 180 133 170 131 57 113 152 40 42 48 139 64 182 58 148 77 106 59 63 147 153 16 62 168 156 93 103 143 96 150 61 119 12 39 159 11 164 28 84 116 154 158 55 15 149 118 181 169 33 71 67 140 43 89 65 123 151 5 37 134 184 130 22 138 162 90 107 161 99 85 101 175 46 98 167 141 21 95 47 171 117 120 160 50 45 142 80 79 124 30 36 7 32 173 26 6 27 8 23 13 3 > 54 1 -0.57 11 0.3 12 0.3 13 -0.18 15 0.57 16 0.36 17 -0.3 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.18 23 -0.02 24 -0.15 25 0.57 26 -0.15 28 0.33 29 -0.3 3 -0.66 30 -0.15 31 -0.15 32 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 0.33 40 -0.15 41 -0.15 5 -0.73 52 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 61 0.15 62 0.15 63 0.27 7 -0.99 70 0.15 71 0.15 72 0.36 73 0.36 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.18 > 10.2 > 15 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 28 33 34 hydrophobe 5 4 13 14 17 18 rings 5 6 22 27 29 30 rings 6 14 18 20 21 24 26 rings 6 23 31 32 37 38 40 rings 6 27 30 35 36 39 41 rings 6 3 8 9 10 11 12 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 042757C500000001 > 105.1953 > 76.307 > 10622 236 18271229561814497983 11135926 11 18260832604676769069 13383661 66 17684660110206919115 1361 2 18333740100456326792 13692114 37 18341321289407846858 13726171 33 17775297057601999457 14118638 360 18273210915662803687 14394314 77 18343309149947828137 15001296 14 18340487755517849407 15250474 111 18271803485182441895 15289351 153 18341327877829552882 15320295 44 18272653394152866623 15351339 4 18191566744463354883 15467298 65 18272082778242576175 15705408 1 18044390327136580062 15911013 46 18270958068167391193 19315092 285 18200303321695338064 20775438 99 18261105266555630274 21133410 38 18411424994594061019 23516275 137 17415593984765390486 4073 2 18339372945137184432 44880168 125 17482547487161513095 5028188 123 17917446341038436220 > 807.12 21.57 6.16 2.39 5.52 7.4 0.12 -6.32 -7.51 -6.61 2.88 4.65 0.37 -8.74 > 1771.071 > 436.2 > 2 5 10 $$$$