6714004 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 7 7 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 2 2 2 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 15 34 5 8 11 5 9 13 5 6 7 10 17 8 18 19 9 12 20 21 14 22 23 24 25 26 27 15 28 29 30 31 16 32 16 33 1 1 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 2 1 1 1 1 2 1 1 1 4 5 6 7 10 1 1 5 2 3 4 17 3 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 4.2301 -2.8262 -0.6293 -0.6974 -1.4416 -1.3998 0.7002 -2.8561 0.6884 -0.8649 -3.8182 1.865 -0.9454 1.8765 3.0562 3.0625 -1.327 -1.3377 -0.9832 -3.2033 -3.5231 -0.2332 -0.5737 -1.8949 -3.647 -3.8218 -4.8226 1.8553 -0.8036 -0.3235 -1.9852 1.9056 3.9984 4.9548 1.1277 0.103 -1.4513 0.9287 -0.3363 2.0016 0.4578 1.4788 -0.9566 1.2054 -0.7605 1.1767 -2.8314 -1.661 0.4602 -0.9431 -0.3991 2.9958 2.0663 1.4981 2.1083 2.0491 0.3455 1.4623 -0.8933 -1.7464 -0.3448 2.2604 -3.062 -3.5077 -3.0459 -2.7439 -1.4909 0.4815 0.4085 -0.0154 -0.2997 -0.3188 0.2083 0.4956 -0.0749 0.5534 -0.1432 -1.8342 0.6058 0.1106 -0.02 -0.0455 0.2259 0.1436 1.3087 0.0414 1.5083 1.5937 -0.0448 -2.1376 -2.4487 -2.1041 1.68 0.1322 0.4684 0.1487 1.0412 -0.6156 -0.2812 -0.0994 0.2286 0.4651 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0066729400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 73.9248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18339359647976516272 10967382 1 18411701014692760442 11132069 177 18337949099217210602 11806522 49 18339078298086496711 12251169 10 18337109068028150872 12382932 28 18340488970940398634 12403814 3 17895185640699457604 13024252 1 14490464279526241789 13140716 1 18050850223377619640 13380535 21 18411706495588157206 13380535 76 18413386553370953758 14144814 61 18411419484045076832 14325111 11 18340487772575977112 14787075 74 18059008518404948569 15196674 1 18411702058317033434 15219456 202 18262795164223630028 15309172 13 18339083691895208819 15536298 74 18271810086230352774 15775835 57 18273216387087297592 16945 1 18339368568464905725 17804303 29 18267592316745336822 17844478 74 18114184103187603165 18175812 5 18261678056352069781 18186145 218 18198909119339486844 19010151 120 17240486931135256773 193761 8 17691125263481920145 200 152 18200578246973607029 20510252 161 18272937102549312921 20525323 117 18341038714080368166 20871998 184 18200879598721658647 21501502 16 18339643334750198866 2334 1 18339360760283024308 23388829 49 17689434214445673390 23402539 116 18272080643437140047 23419403 2 17043124795475129708 23463225 33 18335703814758221440 23559900 14 18199749133813258302 2748010 2 18264770952274608646 43471831 8 18335702685203402595 5104073 3 18411420570502920536 69090 78 18341327863958077283 7364860 26 17838339575357448063 7471813 234 17051039097827328815 81228 2 18191018100412305218 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.44 5.51 2.31 0.91 1.63 1.04 0.37 -0.79 -1.46 -0.48 -0.02 -0.3 -0.31 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 681.934 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.53 11 0.27 12 -0.15 13 0.37 14 -0.15 15 0.08 16 -0.15 2 -0.81 28 0.15 3 -0.84 32 0.15 33 0.15 34 0.45 4 0.14 5 0.64 7 -0.14 8 0.27 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 cation 1 3 cation 5 2 4 5 6 8 rings 5 3 4 5 7 9 rings 6 7 9 12 14 15 16 rings 16 2 1 1 0 0 0 0 1 3