11339488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 15 15 16 17 17 18 18 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 30 30 31 31 32 12 16 19 7 8 10 11 12 20 14 26 27 9 33 34 12 35 36 13 37 38 15 39 40 14 16 21 41 42 19 22 23 17 18 24 19 25 43 44 45 46 47 48 30 49 31 50 28 51 29 52 53 54 55 56 57 58 29 59 60 32 61 32 62 63 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 2.7473 0.7647 -3.7252 2.2377 0.7137 -1.6917 3.6443 1.6244 4.1352 2.1189 -0.3918 1.7641 5.6098 -1.5115 0.7548 -0.2662 -1.4245 -2.5941 -2.6917 0.7816 6.0967 0.5104 -0.2649 -1.3457 -3.6894 -2.4433 -1.3622 -2.4382 -3.6085 -0.7533 -1.5286 -1.7727 3.8317 4.2685 0.5778 2.1213 4.0172 3.5362 2.8439 2.3497 6.219 5.7585 1.8234 0.2806 0.2961 5.528 7.1527 5.9941 1.2948 -0.0882 -0.4431 -4.6132 -2.0069 -2.4337 -3.4848 -2.0887 -1.3652 -0.3721 -2.3756 -4.4584 -0.9439 -2.3221 -2.7569 -2.9828 -0.0009 -1.1786 0.0786 -2.3205 -2.9536 -0.1442 -1.1539 0.9347 1.1388 -1.5127 -2.2361 0.7329 -1.8292 1.776 -0.2694 0.6375 0.3259 -0.9136 -3.3445 1.7821 2.8795 1.2625 1.8195 1.1972 -4.0938 -2.9701 2.6851 2.3742 3.4699 1.8529 2.9564 -1.0756 -0.1775 -1.0211 -1.5235 1.9392 0.9043 1.9458 0.7673 0.7837 -0.262 -3.5787 -3.0014 -4.2523 1.7361 1.6185 2.7895 3.2865 0.4141 2.0843 0.9789 -5.0305 -4.1277 -4.0436 -3.5633 -1.962 -3.4118 3.6024 3.0493 4.3283 1.4541 3.4154 0.2392 -2.1063 0.538 0.8389 -0.6791 0.7374 0.4999 1.3204 -0.4639 1.8412 -0.6932 0.2571 -0.8147 -0.0213 1.8247 -1.4991 -1.5499 -0.8609 -0.0685 -1.7264 -1.8014 1.0071 2.6263 -2.2972 -0.918 0.2339 2.1548 -2.3509 -1.6627 0.9914 2.6104 1.793 -0.033 1.4029 1.5813 2.2277 -0.0444 -1.3834 1.6816 2.85 0.0952 -1.2503 -1.9642 -2.6373 -1.3554 -2.7356 -2.0382 -1.3855 0.3745 3.2818 -2.8413 -0.3888 0.5967 -0.8613 0.5677 2.7211 2.583 2.3046 -2.929 -1.7043 0.3541 3.2356 1.78 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AD06E000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.7368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411141350579296061 10366900 7 18264756843428964519 104564 63 17416955145526330417 11578080 2 18118136783408236077 12156800 1 16165558454625920593 12788726 201 17988641827074361976 14114207 22 13755310962367225396 14713325 29 18041564753671941870 14787075 74 18267286678472205135 15840311 113 17410772876103536031 20905425 154 17197100021994048465 23558518 356 17695061102565677009 238 59 17477144731655610725 27425 322 16951965047074663693 35225 105 18339913930574859223 469060 322 17824279291555468800 6287921 2 16969138726898761128 70251023 43 17554306391413371230 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.99 7.16 4.83 2.72 11.35 2.53 -0.34 -2.97 3.91 -2.59 -0.81 -0.65 -1.73 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1329.454 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 85 79 57 63 46 176 82 78 194 136 116 26 92 74 105 141 89 166 226 8 129 165 61 5 64 1 40 163 18 29 149 184 134 108 172 164 219 186 214 53 67 99 159 196 30 168 15 48 130 148 32 115 42 193 204 121 88 119 153 55 220 154 213 147 113 44 169 188 217 174 131 110 118 13 75 202 152 203 35 111 109 81 223 41 146 171 139 72 28 151 200 124 100 182 192 10 31 49 25 73 160 142 206 198 24 52 60 209 6 68 95 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cation 1 6 cation 6 11 14 16 17 18 19 rings 6 15 22 23 30 31 32 rings 6 17 18 24 25 28 29 rings 32 0 0 0 0 0 0 0 1 1