55366956 -OEChem-04232409313D 60 62 0 1 0 0 0 0 0999 V2000 1.9180 1.2665 1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 2.4051 -0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 1.5498 -1.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 1.6426 0.4102 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -1.3839 -0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 -1.1969 -0.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 -2.6576 -0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -3.3727 -0.5163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 2.9268 0.4547 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9906 2.7871 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 2.0857 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 3.6552 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 1.9553 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 3.3582 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 2.5263 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 3.2278 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 1.0577 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 -0.2814 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 0.2065 2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 1.7526 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 -0.8461 2.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 1.0436 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 -2.0176 3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 0.3359 -2.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -2.4715 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -2.8714 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -1.9645 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -4.1660 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -2.3522 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -4.5538 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -3.6469 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 3.5303 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 1.6691 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 3.8143 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 4.6340 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 3.0865 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 1.1194 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 3.9081 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 3.6844 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 -0.4658 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 -0.2789 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -0.2770 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 0.6091 3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 2.5067 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 1.0222 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 -1.1988 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -0.3900 3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 1.7688 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 0.3221 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -1.6884 4.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -2.5115 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -2.7573 3.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -0.4214 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.0461 -3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 -0.1640 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -0.9496 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 -4.8909 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 -1.6464 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 -5.5613 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -3.9483 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 25 2 0 0 0 0 7 8 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 55366956 > 1 > 1 10 186 52 103 172 2 51 83 110 119 132 40 35 89 182 43 41 194 122 115 183 163 38 81 165 55 4 114 158 3 154 185 124 160 77 79 16 6 117 46 126 149 94 107 113 120 20 96 11 80 18 82 191 178 159 66 99 192 8 187 37 134 21 106 30 151 184 133 152 156 164 137 140 24 153 93 189 171 112 59 98 181 175 17 53 118 179 141 193 68 5 26 61 57 145 131 147 155 144 54 150 9 90 75 123 33 139 39 49 162 72 85 121 109 108 48 50 138 142 95 169 14 177 23 127 188 45 87 70 143 91 100 67 176 63 129 161 101 28 60 168 13 167 34 7 78 157 105 190 12 58 27 69 25 174 116 170 19 148 125 65 44 62 135 180 15 31 84 128 86 130 74 92 73 76 47 173 97 36 29 146 111 166 64 32 136 71 104 102 42 22 56 88 > 35 1 -0.36 10 -0.14 11 -0.15 13 0.08 14 -0.15 15 0.08 16 -0.15 17 0.57 18 0.32 19 0.28 2 -0.36 20 0.28 25 0.46 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 33 0.15 37 0.37 38 0.15 39 0.15 4 -0.73 5 0.58 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 60 0.15 7 -0.42 8 -0.23 9 0.44 > 12 > 10 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 donor 3 6 8 25 cation 5 5 6 7 8 25 rings 6 10 11 13 14 15 16 rings 6 26 27 28 29 30 31 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 034CD52C00000001 > 69.9488 > 50.75 > 11513181 2 17343471476285594150 12156800 1 18343011173948625282 13122387 1 18340483366208517887 13642711 20 17315383352648090786 14251757 17 18126017198235010238 14251757 5 17832722527154992316 14932702 115 18058457513013929626 15351339 4 18411144610955651542 17627616 140 18263654978485996046 17909252 39 17621899994455508524 17977149 70 18194404617953633260 20465049 17 17900824065175965115 20642791 178 17621334437356568921 20764821 26 18339350869094933967 21796203 349 16827326483381575082 238918 7 17263507276926216243 3027735 51 18127719126355307462 3052486 1 18411127057307904194 3493558 16 18125450709350746550 463206 1 18195827171515458756 474144 1 17896860201203423994 > 595.45 7.35 6.64 2.5 0.76 3.21 2.49 -1.64 -3 -1.76 -1.87 -2.44 -0.76 -2.94 > 1246.139 > 338 > 2 5 10 $$$$