66572091 -OEChem-04162412203D 88 93 0 0 0 0 0 0 0999 V2000 -3.4880 -0.1857 -1.3096 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9983 -2.2798 0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 -2.4782 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -1.7877 1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -1.3584 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 -2.0223 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -1.6549 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -1.9571 2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 -0.3124 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 -2.2428 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -3.2461 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -3.4177 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -2.8445 2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 -0.3705 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 1.1509 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 -2.5560 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -1.6464 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -1.9712 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 -2.0379 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -1.8660 3.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -1.6939 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 1.7884 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -1.3058 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8040 0.6916 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 -2.4406 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4490 -1.0408 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -2.0656 4.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 0.3130 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 -2.3504 3.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 3.1984 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 -0.1229 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 3.8638 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 1.0869 -2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 3.7201 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 4.6232 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 2.0627 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 1.2302 -3.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 4.3357 2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 5.2391 2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 3.1819 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 2.3492 -4.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 5.0953 3.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 3.3252 -3.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 -3.8287 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 -3.9464 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -2.5695 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 -3.9788 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 -2.8641 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 -4.1439 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 -3.8555 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -2.8316 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 -2.7236 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7087 -0.1127 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 0.3795 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -0.2135 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 1.0342 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 1.7495 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -3.3702 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 -2.9164 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -1.8134 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -2.1420 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7443 -3.0819 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 -1.6461 4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 -1.5025 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 1.1707 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 1.8378 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 -0.9808 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.5779 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5710 1.7430 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 -2.6647 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4731 -1.3134 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4695 -2.0003 5.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8811 1.0733 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 -2.5034 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 3.1602 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 3.8154 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 0.1829 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -0.4374 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 3.1285 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 4.7408 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 1.9610 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 0.4757 -4.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 4.2228 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 5.8300 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 3.9414 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 2.4607 -5.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 5.5744 4.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 4.1964 -3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 24 2 0 0 0 0 10 25 2 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 22 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 23 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 21 2 0 0 0 0 17 60 1 0 0 0 0 18 21 1 0 0 0 0 18 61 1 0 0 0 0 19 26 1 0 0 0 0 19 62 1 0 0 0 0 20 27 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 22 30 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 31 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 28 1 0 0 0 0 24 69 1 0 0 0 0 25 29 1 0 0 0 0 25 70 1 0 0 0 0 26 28 2 0 0 0 0 26 71 1 0 0 0 0 27 29 2 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 30 32 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 33 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 79 1 0 0 0 0 35 39 2 0 0 0 0 35 80 1 0 0 0 0 36 40 1 0 0 0 0 36 81 1 0 0 0 0 37 41 2 0 0 0 0 37 82 1 0 0 0 0 38 42 2 0 0 0 0 38 83 1 0 0 0 0 39 42 1 0 0 0 0 39 84 1 0 0 0 0 40 43 2 0 0 0 0 40 85 1 0 0 0 0 41 43 1 0 0 0 0 41 86 1 0 0 0 0 42 87 1 0 0 0 0 43 88 1 0 0 0 0 M CHG 1 1 1 M END > 66572091 > 1.2 > 1 153 147 64 133 161 173 167 138 67 73 9 136 89 165 27 117 15 95 75 118 102 137 111 8 19 26 121 154 82 113 96 40 69 34 156 50 90 175 6 71 2 48 70 168 144 160 171 155 62 128 39 110 104 162 99 56 20 159 131 79 105 112 103 55 42 151 18 119 172 58 31 11 166 174 53 41 107 59 63 109 24 108 115 139 97 46 116 101 4 51 52 132 141 93 157 22 68 45 37 150 176 91 14 29 60 177 92 164 152 74 35 120 65 47 140 148 169 16 142 123 98 146 83 149 85 49 44 32 21 94 54 43 72 78 145 100 122 23 66 57 163 84 12 28 17 7 134 143 13 61 88 127 158 135 30 76 86 114 38 106 126 129 170 10 25 125 130 36 87 3 77 5 124 81 80 33 > 58 1 -0.04 10 0.1 15 0.35 16 0.37 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.2 30 0.14 31 0.14 32 -0.14 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 0.28 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 0.32 6 -0.04 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 69 0.15 7 -0.14 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 79 0.15 8 -0.14 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 > 10.6 > 9 1 2 cation 3 3 11 12 hydrophobe 3 4 13 14 hydrophobe 5 1 3 5 7 9 rings 5 2 4 6 8 10 rings 6 32 34 35 38 39 42 rings 6 33 36 37 40 41 43 rings 6 7 9 19 24 26 28 rings 6 8 10 20 25 27 29 rings > 43 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 03F7CF3B00000001 > 147.3826 > 45.85 > 10771551 21 18337401529553258972 11049842 53 17625547787172447222 11285246 1 18196109934677273116 11434127 23 16910831192145857056 12660671 118 17266346508338654159 12788726 201 18341052917837818403 14849402 71 17458617914021359174 15351339 4 18335421334812229733 16991981 162 17914642508360491136 19315092 285 17968366862722560268 22440779 20 16127559023706469024 25223398 141 17844527691407697062 2835447 4 17386293223892375627 50150288 127 18053980326839850857 6700243 42 17632304513826605646 > 874.96 16.01 7.08 4.71 8.02 10.35 -1.86 -2.75 10.99 1.16 -5.56 -9.25 2.43 -11.01 > 1903.58 > 479.1 > 2 5 10 $$$$