8393 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 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 1 1 1 1 2 3 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 12 14 14 14 15 15 15 7 13 13 4 6 7 10 13 14 15 8 9 16 11 17 18 19 20 21 22 11 12 23 24 25 26 27 28 29 30 31 32 1 1 2 1 1 1 2 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 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 -0.9228 -1.6674 1.3247 2.5008 -3.1622 1.247 0.3132 1.5585 2.1226 2.2069 0.8539 3.2601 -1.8884 -4.3173 -3.4295 0.209 2.5964 1.4023 0.909 1.8738 1.9763 3.1864 0.347 2.8693 3.6784 4.0726 -4.7713 -5.0393 -4.0397 -4.1401 -3.8706 -2.5274 -0.0614 1.3132 -0.447 0.1798 -0.0351 -1.8748 0.3864 -2.2647 -2.6428 1.4552 1.6415 2.4813 0.4777 0.4158 -1.025 -2.1718 -2.0345 -3.3377 -1.7249 -2.3712 -3.7225 -2.4303 2.5589 3.4745 2.5246 2.2598 -0.4477 0.8662 1.1534 -0.598 -1.9103 -1.3236 -0.6231 1.0587 -0.0434 0.1304 -0.0973 0.1599 -0.4066 1.6062 -0.8321 -0.1356 -0.4767 -0.0517 0.1816 0.6659 -1.1365 -0.0342 1.8711 1.76 2.3042 -1.864 -0.7221 -0.6792 -0.739 -0.2955 0.9593 -0.7514 1.1605 -0.0214 1.423 -1.8503 -0.6691 -1.6738 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020C900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.2355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18411696599514008845 12202030 40 16589173548868399499 12553582 1 18048877386091031567 12932764 1 18335706001244748029 13083527 12 17971721489852348218 13380535 76 18263924513258113106 14251717 144 18408877460248140823 15279307 12 18272089448062289071 15442244 35 18125446302291767849 15502708 68 18334851762066521996 15669948 3 17561080332918547413 15775835 57 18201164355137785681 15852999 172 17531524398879207091 16945 1 18341343231588159916 17990270 104 18267866086139281294 201361 129 18342184361930593121 204376 136 18116996800161101076 20559304 39 18201158754299672993 20645477 70 18409441467333268367 20871998 22 18123750842513810598 21499 59 18264767851319134252 21524375 3 18265608982441827628 22445834 79 18341055103680682081 2255824 54 18409173177436748630 23419403 2 15000728878592692370 23598291 2 18271806783542836383 2748010 2 18046644548878997078 3250762 1 17680686160865085388 33824 294 18333732446444719115 474229 33 17976823412662548243 528862 383 18408878533952995950 603831 33 18058435673099896839 633830 44 18269566085697911228 7364860 26 18342742888288836326 81228 2 17114364954568915384 81539 233 18260827141657788380 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.01 6.06 2.75 1.07 6.47 0.99 0.19 -1.33 0.07 -3.39 0.12 0.2 0.53 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 567.62 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 13 28 21 14 30 20 23 18 26 16 25 29 24 9 2 22 19 3 10 12 5 27 6 11 4 7 15 8 17 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.21 10 0.11 11 -0.15 12 0.18 13 0.78 14 0.3 15 0.3 2 -0.57 23 0.15 3 0.31 4 -0.71 5 -0.66 6 0.26 7 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 4 acceptor 3 6 8 9 hydrophobe 5 3 4 7 10 11 rings 15 0 0 0 0 0 0 0 1 1