61120 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 8 8 8 7 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 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 11 18 11 15 40 8 9 12 6 7 10 11 8 20 21 9 22 23 24 25 26 27 13 14 28 29 30 15 31 16 32 17 17 33 34 19 35 36 37 38 39 1 1 2 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 1 2 1 2 1 1 1 1 1 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 -1.2576 -0.3982 -2.7665 3.4506 0.5253 1.4882 1.3959 2.6795 2.6199 -0.3344 -0.4145 4.6241 -1.1682 -0.2761 -1.9495 -1.0573 -1.8942 -2.2058 -3.0614 0.9695 1.8871 1.7596 0.8115 3.3175 2.3342 2.3422 3.2096 5.2727 5.2247 4.352 -1.2242 0.3153 -1.0228 -2.5023 -2.839 -1.6739 -3.7996 -2.4395 -3.5851 -2.6794 -1.9924 -2.2256 2.8677 -0.0721 -0.5845 -0.3028 -1.1661 0.5693 -0.3028 0.6363 -1.6947 0.7312 1.2026 1.1696 2.311 2.2778 2.8485 -3.0316 -3.2413 0.1728 -1.248 -2.162 -1.3435 0.7019 1.5667 0.6516 -0.8438 0.8554 0.229 1.7259 0.786 0.7466 2.6905 3.7102 -2.7422 -3.958 -4.0308 -3.5133 -2.3174 2.3707 0.3414 -1.7901 -1.4769 0.0251 -0.2676 -1.4518 0.8787 -1.0452 1.2121 0.092 -0.6879 0.3666 -0.8684 1.3767 -0.5415 1.7036 0.7446 0.0787 1.3098 -2.2929 -1.8488 0.5822 1.7904 -1.9278 -0.7441 1.6681 1.9632 -0.5078 1.1331 0.7379 -1.8706 2.1778 2.7077 1.006 -0.7673 -0.1648 1.1436 2.1692 1.5766 -2.3084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EEC000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17331396983254962713 10764073 3 14901214275795918538 11582403 64 16445289198147610573 121448 382 18269539555953727877 12423570 1 15258550276334562094 12788726 201 18335687377786952915 13132413 78 17764883771969763113 13134695 92 17907580585930441767 14181834 199 17266945785094088703 14787075 74 18200013085212514829 14817 1 14493858274210110295 15490181 8 17912645705033740850 15852999 172 18195802960125109684 15906896 17 18338220596832327847 16945 1 18334574650602400447 17357779 13 18058438980066686311 1813 80 17909844454386042014 19765921 60 17982714291174676197 20097449 115 18050289472584915499 20510252 161 18339359785773919138 20600515 1 17626969790741042294 20645476 183 18266724801902092972 21041028 32 18051421965535472499 21330990 113 17486248679159245990 21524375 3 17983560919480670060 22112679 90 17978540794016822939 2255824 54 17261596175693303205 23419403 2 17912352423281747369 23557571 272 18271252737156807244 23598288 3 18340192051704792842 2748010 2 17987534640503149054 3071541 236 18339348669981650296 3250762 1 17984447168660562038 394222 165 17692512430813630993 4340502 62 18123194502953141649 4409770 3 18340194276028217647 474 4 17838614457575313712 5845 1 12278203887449366054 68521 5 18336547238881982126 7164475 11 18262244429679373278 7364860 26 16979832035782472116 81228 2 18266203749064630387 9981440 41 17559366121229187690 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 368.42 5.08 3.91 1.61 5.19 0.16 -0.06 -0.93 0.79 -5.78 0.32 -0.27 0.22 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 768.659 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 12 38 45 41 46 4 11 43 14 31 35 9 29 25 20 50 16 13 8 28 2 48 26 22 44 34 47 37 6 24 3 19 49 21 36 53 32 52 5 18 40 10 7 42 39 51 30 15 23 33 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.43 10 -0.14 11 0.66 12 0.27 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.28 2 -0.57 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.81 40 0.45 5 0.2 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 1 4 cation 6 10 13 14 15 16 17 rings 6 4 5 6 7 8 9 rings 19 0 0 0 0 0 0 0 1 3