19752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 5 10 6 10 10 21 22 6 7 14 15 16 8 9 11 17 12 18 13 19 13 20 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 5 2 6 7 14 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 4.7223 -1.879 -3.1126 -3.9957 -1.1154 -1.7769 0.3464 0.7358 1.3101 -3.0399 2.0891 2.6632 3.0527 -1.2421 -1.8429 -1.2473 0.0051 1.0181 2.3781 3.403 -4.9046 -3.8269 -0.6087 -0.5217 0.6231 -1.2802 0.651 1.2312 0.3359 -0.9242 1.304 -0.3585 -1.2161 1.0121 -0.2479 1.3162 2.3225 0.9798 -1.6924 2.2895 -2.2016 1.7763 -1.265 -2.009 -0.3038 0.7086 -0.8336 0.314 0.4363 -0.8005 0.2495 -0.2044 0.532 0.0106 -0.3758 0.3604 -0.0934 1.3002 -0.7392 -1.7271 -0.4413 0.8848 -0.7322 0.5842 -0.1357 0.9987 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004D2800000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.7473 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 10608611 8 18408878534006133253 11062470 55 12251901503602408790 11543360 7 17168439232902322150 12032990 46 18271812294001772550 12897270 3 18409163290390222293 12932764 1 17822287951116382825 13296908 3 18411134740571795521 13690532 89 18342459214758543814 14252887 29 17346607348426012070 14325111 11 18411697703336467112 15219456 202 18410568513463615713 15775835 57 12612759024878108290 16945 1 18060135431944976928 17844478 74 18408888451354229249 18175812 5 18408601474229026605 18186145 218 18335136470916255785 19026448 5 16805601435134034968 19422 9 16343698884827142301 1986462 14 18259984851162852589 200 152 17846490427010728725 20201158 50 18411699859315052170 20279233 1 18409446973006405903 20645476 183 15068623824655232203 20645477 56 18041276548555643533 20645477 70 18059848433413555359 20871999 31 17749101189228780607 21061003 4 18130788975277769777 23402539 116 17458339728044883950 23402655 69 18269545053543677957 23557571 272 18113337483829928669 23559900 14 18192143799088616146 25610 137 18272091625273123817 2748010 2 18127129908239225194 2871803 45 18335128847866568847 474 4 16054319588013050560 57812782 119 18408598162914638696 77492 1 16343701058027911353 8809292 202 18335144240522962258 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 253.57 7.3 1.36 0.81 1.07 0.05 -0.06 -2.07 -0.59 -0.01 0.01 -0.23 0.1 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 533.534 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 4 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 0.65 11 -0.15 12 -0.15 13 0.18 17 0.15 18 0.15 19 0.15 2 -0.43 20 0.15 21 0.4 22 0.4 3 -0.7 4 -0.85 5 0.42 6 0.25 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 4 donor 3 3 4 10 cation 5 2 3 5 6 10 rings 6 7 8 9 11 12 13 rings 13 1 0 1 0 0 0 0 1 2