5280804 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 8 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 31 32 32 16 17 17 19 13 41 14 42 15 43 18 44 20 23 21 25 50 30 51 31 52 33 53 14 15 34 16 35 17 36 18 37 38 39 40 20 21 24 22 23 25 26 27 28 29 30 45 31 46 32 47 30 48 33 33 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 13 3 14 15 34 1 1 14 4 13 16 35 1 1 15 5 17 13 36 2 1 16 1 14 18 37 1 1 17 1 2 15 38 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 0.8579 0.735 4.7941 3.6781 3.5614 -0.468 -1.8973 -1.4934 -4.0141 -6.4913 2.9938 3.3995 3.7202 2.909 2.8568 1.6023 1.5402 0.7219 -0.4799 -0.6818 -1.6169 -2.9009 -2.9738 0.3885 -4.0321 -4.1807 1.1971 0.5936 -5.2378 -5.3123 2.2098 1.6065 2.4145 4.1837 2.704 2.6671 1.801 1.7452 0.441 1.2091 4.4124 3.2604 2.9763 -0.8968 -4.2342 1.039 -0.0285 -6.123 1.7549 -3.1267 -6.362 3.6402 3.3925 2.1018 0.2617 2.7571 3.9702 0.1266 3.4003 -1.7256 1.9212 2.4345 -0.9553 -3.2112 -5.13 2.189 3.3346 1.3252 2.8147 0.9397 3.9531 -0.116 -1.3019 0.8283 0.3782 -0.8811 -2.3029 1.1961 -1.3318 -2.2883 -3.2656 0.7433 -0.5181 -3.236 -4.2131 -4.1984 1.5808 4.0805 1.8499 2.1391 0.2732 4.6338 4.528 3.2892 4.8248 -0.4143 2.8881 -2.3154 -1.5485 -3.2898 1.3736 -4.9573 2.646 -1.8463 -3.9356 -5.7123 -0.0041 -1.4335 -0.9757 1.399 -1.4669 2.0236 0.2126 -1.5598 -1.0916 1.1261 2.2542 0.2856 -0.2242 0.3814 -1.1437 0.9852 -0.4695 1.4913 -0.9035 -0.3008 -1.0235 -0.4644 0.1267 -0.1445 -0.5246 0.662 0.9923 -1.1332 0.0121 0.6042 1.1406 -0.9851 0.1518 0.5614 -0.3976 -2.0883 1.8284 0.3747 0.6809 2.2832 -1.6946 1.598 -2.0246 1.3167 1.1222 1.7742 -2.0246 -0.0305 -1.763 -1.4193 1.4943 2.1896 -0.4935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050942400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.7456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17475776028214349178 10165383 225 18264779928862343533 10290309 65 18337381747144688700 11578080 2 16516517786077405231 12156800 1 11346261293832941882 12422481 6 18042664179278923112 12633257 1 17908405206666431232 12788726 201 17040620705098643267 131258 43 17984150253804112398 13140716 1 18266458900181541511 14028597 1 18059869349872801040 140371 6 17619910561197517375 14114211 68 18117023102413994452 14856354 85 16589418912087970768 14955137 171 18268423547546783718 15230672 131 18264209300710163932 15420108 30 18269833280167033031 15475509 84 18052270496771247097 15927050 60 18267589181583274198 20028762 73 17834124413350409407 20600515 1 17394426032209002050 21033648 29 18053947534954573273 21120745 212 17621048564718085782 21304303 172 17549821088535981031 21344244 78 18200303300431771043 21927370 108 17760663468312027378 22182313 1 17822289064298909543 23558518 356 17404013116277916980 23559900 14 18118678821324012303 3298306 158 18410292535981493790 3411729 13 18333735718993715563 3418910 222 17975135337100035042 5104073 3 18262253119067938057 5265222 85 18117012176845563628 5385378 56 18410866472904408969 6004065 56 17980173337536390335 6442390 28 18193559097432261749 81228 2 17184461564896619207 9777508 108 17764590215202498114 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.69 9.29 6.68 1.53 12.24 3.26 0.33 -2.17 1.14 -10.1 2.2 -0.68 -0.32 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 117 87 93 119 78 99 111 80 124 94 65 6 113 52 121 85 24 102 35 112 77 91 105 98 122 123 92 120 63 106 4 7 97 101 30 103 81 51 9 27 95 17 10 13 86 82 108 28 2 73 118 79 76 116 72 89 62 49 16 96 110 29 8 3 75 12 39 36 11 26 59 70 25 66 58 109 74 50 34 68 84 100 5 90 22 44 46 41 57 64 61 83 53 45 14 33 42 23 71 55 47 67 54 40 69 60 88 38 43 15 32 48 37 56 21 115 31 107 114 20 104 19 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.09 2 -0.36 20 0.05 21 0.47 22 0.09 23 0.08 24 0.03 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.08 32 -0.15 33 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 53 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 13 14 15 16 17 rings 6 22 23 25 26 29 30 rings 6 24 27 28 31 32 33 rings 6 7 19 20 21 22 23 rings 33 5 5 0 0 0 0 0 1 162