53477767 -OEChem-09032120383D 77 81 0 1 0 0 0 0 0999 V2000 3.3292 0.5650 -0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 2.4115 0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 3.8573 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 2.4121 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -1.5935 -0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 0.7843 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -1.7825 0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 2.0980 0.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 4.2059 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 3.8677 -1.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 -1.8501 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -5.8859 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -5.9468 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8496 0.4308 0.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 0.7226 2.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 1.5326 0.9114 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1582 1.8334 0.8772 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9491 0.5392 1.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4984 -0.5334 0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8180 3.2689 0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5970 3.5364 0.4341 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7124 4.4717 0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6391 4.8703 -0.8328 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9764 -0.6907 0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8098 2.7717 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 5.0438 -1.2526 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0217 5.3209 -2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.3572 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -1.7427 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -2.5217 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -3.7488 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 -2.6361 -0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2293 -3.9154 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 -3.9495 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -4.5328 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -4.7233 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 -1.8157 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -0.9135 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -1.9616 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5929 -0.1569 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 -1.2052 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7301 -0.3027 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9690 0.2220 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 1.1151 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4339 2.5655 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 0.1718 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -0.3022 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 3.0480 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 4.3997 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 5.3177 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 5.7963 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -1.1094 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 3.1801 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 3.5348 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 5.8807 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 5.5239 -2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 6.1850 -3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 4.4534 -3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 1.8479 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 1.4758 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -2.0137 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 1.9761 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 4.9999 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 4.2524 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -0.6609 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 -4.2214 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -2.8290 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 -4.5538 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -3.7805 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -0.7999 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -2.6629 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 -6.3272 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 -1.3711 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 0.6951 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 0.5074 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3507 -0.8018 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7685 0.8857 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 20 1 0 0 0 0 8 62 1 0 0 0 0 9 22 1 0 0 0 0 9 63 1 0 0 0 0 10 23 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 12 35 1 0 0 0 0 12 72 1 0 0 0 0 13 36 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 74 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 31 35 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M END > 53477767 > 1.4 > 1 168 6 69 188 15 123 114 157 122 184 156 183 209 165 51 158 28 24 113 187 133 118 91 207 198 115 211 169 185 96 42 116 14 109 22 127 213 145 132 143 181 140 172 30 206 35 126 182 80 4 199 36 134 71 191 8 45 201 141 27 102 110 107 38 33 43 171 160 94 124 142 175 170 214 192 66 58 153 148 79 178 121 120 162 117 103 89 64 208 147 2 137 155 176 105 174 161 190 74 60 106 63 48 203 204 50 177 29 84 108 131 202 47 149 54 212 62 93 112 136 3 98 215 46 5 65 104 85 189 193 88 150 83 152 205 68 52 21 173 26 81 100 87 200 186 197 55 92 90 135 154 210 196 167 82 129 119 39 44 13 34 59 32 23 125 11 195 86 194 139 49 99 41 151 56 179 25 146 180 163 138 70 37 19 101 166 164 111 95 72 128 17 76 20 77 57 78 18 97 67 10 130 40 144 9 31 16 61 12 73 159 53 7 75 > 55 1 -0.56 10 -0.68 11 -0.36 12 -0.53 13 -0.57 14 -0.36 15 -0.53 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 28 0.08 29 -0.15 3 -0.56 30 0.08 31 -0.15 32 0.42 33 0.09 34 0.06 35 0.08 36 0.42 37 -0.14 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 -0.15 42 0.08 43 0.28 5 -0.36 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.15 66 0.15 7 -0.68 70 0.15 71 0.15 72 0.45 73 0.15 74 0.45 8 -0.68 9 -0.68 > 10 > 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 acceptor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 16 17 18 19 24 rings 6 11 30 32 33 34 36 rings 6 28 29 30 31 33 35 rings 6 3 20 21 22 23 26 rings 6 37 38 39 40 41 42 rings > 43 > 10 > 1 > 0 > 0 > 0 > 1 > 27 > 0330018700000001 > 147.5613 > 132.147 > 10439779 11 17765141057907096832 11204353 107 17762622785395579502 11763389 116 18410846638661221805 12677640 9 18053945327932122455 12925494 130 18269269239054632899 1361 2 18413110571810266099 14117953 113 18411983584944381476 14143925 63 18271816687600433725 144659 178 18194969766619378989 14725015 67 18339634556174896610 15276724 80 18125441913441553933 15320291 9 17837775899564732963 15320467 1 18412545413816191474 15419008 145 18265042545281119090 15483637 11 17906172854374503869 15815584 197 18269297749653971055 15968369 26 17398640442961566624 16067690 210 18259698995551895354 16664035 1 18342458197253163945 20764821 26 18195531398043895761 20775438 99 17544439017889236085 21133410 38 18059025969273784737 340366 18 18120934177212278929 4144715 1 18048883189341110530 437795 96 18408884014885030249 4394409 98 18335983177154725229 46939830 39 18043808908370527132 50150288 127 16484725343204784609 54131252 126 18334863775613016845 550186 83 17970885946967728632 653340 110 18340204064485284864 66674814 147 18269829981673633435 9961470 85 17983568890924550545 > 796.88 14.21 9.81 1.34 2.44 1.12 0.32 0.34 -4.06 0.59 3.72 0.43 1.74 0.44 > 1720.54 > 432.2 > 2 5 10 $$$$