5318565 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 12 12 13 13 15 15 15 16 16 16 7 14 8 15 10 16 11 20 14 7 9 12 8 11 10 17 11 13 18 14 19 21 22 23 24 25 26 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 2 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 -1.9874 0.1 3.2281 2.7092 -4.2315 -0.4232 -0.6686 0.3661 0.897 1.9454 1.6802 -1.5499 -2.7961 -3.0814 -0.1048 3.9169 1.1174 -1.3629 -3.6423 3.542 -0.9631 -0.3096 0.7917 4.937 3.9636 3.4256 0.6473 2.4171 -1.1139 1.5596 0.1933 -1.1719 0.1762 1.1044 -1.6001 -0.6801 0.6688 -2.0851 -1.6312 -0.2083 3.2576 -1.5338 -2.6474 -3.1358 -2.3067 1.0903 2.9127 4.2706 3.2823 -1.81 -0.7236 -2.4085 -0.2355 -0.4085 0.3936 -0.0964 -0.2975 0.1742 -0.0723 -0.167 0.3299 0.2377 -0.0101 0.2607 0.1046 -0.1576 0.7262 -0.7821 0.5244 0.4528 0.1677 0.0828 1.3113 0.3691 1.3536 -0.5013 -1.5167 -1.2198 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005127A500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.5718 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18334570243950182563 104564 63 18196094335075400977 10608611 8 18263921219144745645 10967382 1 18337389447592983179 11132069 177 18410003351522844362 11471102 20 18336820979091961279 11680986 33 18266176313019005579 116883 192 18198912422290592086 12032990 46 18410016532788271955 13140716 1 18409164424367246338 13571099 22 18341611555264311863 14115302 16 18041010513675080182 14648413 74 18120371214284063921 14911166 2 18335701602765980031 15196674 1 18408885174389238399 15442244 35 18411420622269328497 15536298 74 18341049704896345354 15848700 24 18341604902106815038 16945 1 18265613186972067898 17990270 104 18265049326253555754 18186145 218 18040990756725226599 193761 8 17905044012161933803 19591789 44 17043462934103056011 20510252 161 18198336261059985856 21029758 11 18412819179579923645 21267235 1 18409456877148717187 21501502 16 18264204892997298183 21524375 3 17047960494843248352 221490 88 18191592067199602803 2334 1 18337109098045611538 23402539 116 18271795775188534127 23463225 33 18407757045104231794 23557571 272 18057329384399128646 23559900 14 18411702127981080580 2748010 2 18337387244422622270 3071541 12 18265617778118248348 3084891 72 18337105644834338131 53812653 166 18195804295934188024 63268167 104 18337394958199496041 7364860 26 18124596645848551400 7832392 63 18411978087681654395 81228 2 18265624173598475648 8809292 202 18259989279427583387 9709674 26 18192431003145823067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.93 5.5 2.86 0.71 0.34 2.16 -0.01 -2.49 0.91 -0.4 -0.4 -0.14 0.02 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 647.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.23 10 0.08 11 0.08 12 -0.18 13 -0.14 14 0.71 15 0.28 16 0.28 17 0.15 18 0.15 19 0.15 2 -0.36 20 0.45 3 -0.36 4 -0.53 5 -0.57 6 0.03 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 1 6 7 12 13 14 rings 6 6 7 8 9 10 11 rings 16 0 0 0 0 0 0 0 1 3