60961 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 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 11 13 10 26 12 27 14 29 11 15 16 16 17 15 19 18 19 18 31 32 11 12 20 21 13 22 14 23 24 25 17 28 18 30 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 10 2 11 12 20 1 1 11 1 5 10 21 1 1 12 3 10 13 22 1 1 13 1 12 14 23 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 1.9998 1.2085 3.4012 3.7891 -0.2134 -1.6397 -1.7853 -4.089 -4.6438 1.717 1.0575 3.1742 3.3045 3.7054 -1.4639 -0.3728 -2.3326 -3.6915 -3.1253 1.5809 0.8615 3.8662 3.9968 2.971 4.6819 1.3811 4.3301 0.4627 2.9169 -3.4792 -4.3498 -5.6254 -0.5205 2.2652 2.1355 -2.6031 -0.2591 -1.8913 1.5466 0.8118 -1.4234 0.9876 0.4149 1.0172 -0.2641 -1.4672 0.287 -1.5695 -0.7403 -0.442 1.7148 0.3255 1.1833 1.0958 -0.1521 -1.6864 -1.3126 2.8579 2.098 -2.2408 -2.7275 2.7078 -2.3596 -1.182 -0.9524 1.177 -0.4232 -0.3835 -0.1379 0.3913 -0.5513 -0.2214 0.4295 0.8516 -0.3937 0.4346 -0.3829 0.4592 -0.2203 0.2323 0.1117 0.104 -0.5244 1.7146 -1.1517 1.2779 -1.2252 1.2404 0.9273 0.4257 -0.7086 0.3766 -0.7954 -0.7798 0.6729 0.417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EE2100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.4453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411133670945909061 1100329 8 16466424890892368250 11578080 2 14260515609133465074 12403259 226 18410851058156091461 12403259 415 18333729092165081277 13134695 92 17702929350004185960 13581323 91 18334010626970348157 13675066 3 18271795792431537786 14866123 147 16902156989884220890 15196674 1 18408885135723827341 15219456 202 18341610434024640029 15442244 35 18338798901562610528 15536298 74 18409727352771938778 15653759 3 18408884044432973025 16945 1 18124301959631591968 17804303 29 18336268950697165159 18186145 218 18343027653031251493 19049666 15 18411979165480887168 19591789 44 18408885118507561179 200 152 17704062985199492941 20510252 161 18410576210498755969 20645477 70 18272374170065995446 21267235 1 18408612456560921330 21501502 16 18341044224386207014 23402539 116 18338508755453286871 23559900 14 18411133611296018614 3004659 81 17970355811403588526 3286 77 18413105056808260253 335352 9 18193555571490854949 474 4 16227745565742082476 5104073 3 18409731755276720913 633830 44 18261103059131460255 69090 78 18272366512139293559 7364860 26 18411419536075151686 77779 3 18408324384445547453 81228 2 17971466553763545435 9709674 26 18408326609297116250 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 342.63 8.13 2.33 0.82 1.98 0.08 0.06 1.4 -0.1 -1.07 0.14 -0.27 -0.16 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 746.243 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 10 12 11 2 4 9 15 5 1 14 7 13 8 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 26 0.4 27 0.4 28 0.15 29 0.4 3 -0.68 30 0.15 31 0.4 32 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 8 19 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 8 15 17 18 19 rings 19 4 4 0 0 0 0 0 1 3