112972 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 9 11 10 12 7 33 8 34 11 12 8 11 17 12 18 13 14 19 15 16 20 21 22 23 24 25 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 3 8 11 17 1 1 8 4 7 12 18 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 2.2655 -2.2655 -0.3435 0.3436 2.3158 -2.3158 0.2058 -0.2058 3.6154 -3.6155 1.7099 -1.7099 4.099 3.6812 -4.099 -3.6813 -0.2005 0.2037 4.2494 -4.2495 5.1375 4.0258 3.4734 4.6833 3.4474 2.9648 -5.1375 -4.0258 -3.4734 -4.6835 -3.4471 -2.9652 -0.0489 0.1927 -0.8286 -0.8286 1.4509 1.4504 1.2359 1.2355 0.2948 0.2945 -0.7164 -0.7164 0.3221 0.322 -2.0799 0.3217 -2.0798 0.322 -0.5732 -0.5787 -0.4037 -0.4038 -2.0397 -2.8107 -2.4553 0.3569 1.3302 0.0886 -2.0397 -2.8108 -2.4551 0.3575 1.3304 0.0888 2.2289 1.3688 0.4739 -0.4737 1.3576 -1.3579 1.4994 -1.4996 0.7371 -0.7371 0.0131 -0.013 0.9545 -0.9545 -0.4569 -1.0967 0.4572 1.0966 1.2668 -1.2575 0.8522 -0.8522 -0.799 0.3556 -1.2741 -1.5368 -0.7439 -1.8924 0.7992 -0.3552 1.2746 1.5363 0.7436 1.8925 0.8535 -2.3152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001B94C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.2793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 16702016491582987586 10646746 165 11312059863210953354 11357001 24 17201924726065736952 11543360 7 17894918421030282838 12006461 19 18337673121973192851 12251169 10 15769774662730402854 124424 183 17703788094402515161 12553582 1 17418371372843486686 128620 24 15719395044256647507 13296908 3 18202271524517794041 13571099 52 10375874099298019965 13675066 3 15769776853169258402 13705890 14 18334293137614542870 14004511 7 13110966422283663471 14897335 6 12535634864528016405 18915474 69 17967537908096063526 19422 9 18410580586516295527 20281407 28 18187075174711248003 20281475 54 18410857659183423146 20645477 70 17845068753985842670 20871999 31 17676481727221251119 21713013 43 18261394416685793134 22094290 60 18040996219976004365 23382010 3 14418136239797533297 23402539 116 16515962563207335678 23503958 8 18341339976193289227 23557571 272 18041821970468006676 23590187 39 18410575084663566114 328317 168 13695878051339663446 351380 180 9151178623377731222 4175511 71 17275103959239718241 449060 23 17749384888692789935 528716 315 16588024584997797671 53428517 58 12973890311933266675 57096353 35 15719109154043104483 6049 1 18338502097462881805 83771 10 18410012139010114055 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 294.06 8.14 1.72 1.41 0 0.68 0 4.7 0 0 0 0 -0.65 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 568.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 71 111 20 54 149 46 128 22 134 50 4 154 62 58 117 30 2 135 34 23 99 95 138 96 103 10 47 104 147 21 143 33 122 108 16 48 11 139 144 107 18 118 89 14 73 145 28 15 84 106 140 19 35 126 83 148 86 85 81 29 17 13 120 55 75 137 129 6 64 100 131 79 8 41 32 26 151 80 61 121 51 109 142 56 77 133 60 88 124 5 90 12 36 40 52 105 119 57 59 72 87 53 115 65 49 141 38 152 136 116 92 146 31 45 82 39 43 153 25 97 69 68 76 125 150 101 94 3 42 27 63 78 37 66 127 102 98 24 110 114 132 74 91 44 113 123 130 112 67 93 70 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.43 10 0.28 11 0.66 12 0.66 2 -0.43 3 -0.68 33 0.4 34 0.4 4 -0.68 5 -0.57 6 -0.57 7 0.34 8 0.34 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 10 15 16 hydrophobe 3 9 13 14 hydrophobe 16 2 2 0 0 0 0 0 1 1