71464287 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 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 9 4 6 8 5 9 20 5 7 17 18 19 9 10 12 13 11 21 11 22 23 14 24 15 25 16 26 16 27 28 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 2 5 7 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 2.9079 0.9459 1.2941 -0.0514 0.5032 1.9528 -1.3719 1.0418 2.119 2.6835 2.1134 -2.2805 -1.6763 -3.4938 -2.8895 -3.7982 -0.2112 -0.2773 1.1942 1.3627 0.3499 3.5424 2.4495 -2.0597 -1.0008 -4.2017 -3.1262 -4.7426 -1.8389 0.7906 -1.9686 0.0496 -1.3271 0.1668 -0.0045 2.1478 -1.2696 1.1652 2.4105 1.0479 -1.1067 0.998 -1.1567 -0.1043 0.6143 -2.0229 -1.1993 -2.9815 2.8138 1.0147 3.3928 1.9112 -1.9439 1.8169 -2.0136 -0.143 1.0433 -0.4527 -0.5823 -1.2223 -1.6253 0.2482 -0.4753 -0.3291 0.2915 0.8651 0.4959 -0.5874 0.3233 0.0993 1.01 0.8979 -2.1515 -1.9513 -2.4685 -0.592 -0.8262 1.5049 0.797 -1.2092 0.4512 0.0114 1.6339 1.4329 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442755F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.1744 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18189341345316700841 10980938 120 18342458174695898220 11471102 22 18408601482887480904 11640471 11 17060327539823824281 12202030 40 16589125183204950402 12251169 10 18409448124131403361 12382932 28 18336548330083224369 12400796 359 17540266761998114251 12423570 1 9502927867717155574 12633257 1 18335137574933653139 12696612 119 18410015454840787821 15219456 202 18408603664947177385 15653759 3 18186522081517860457 15775835 57 17773877673837028753 16945 1 18189893304190283692 17804303 29 18115595833431901027 17841504 4 18408319964845026698 1813 80 16053542001342594126 19049666 15 18116988888920837317 21501502 16 18340485659879289895 21524375 3 17841153569194356372 21731228 192 18127690654489418808 21731516 1 14129054829056413659 230 275 16988573376635320141 23388829 49 17762337316183413367 23419403 2 14068183447318416375 2748010 2 18053360138453062532 276578 36 18200318856534226152 305870 269 18269268131137186280 31174 14 18409175432568612857 3797600 57 17486510461821603315 430814 3 17844254144750340540 7364860 26 18343311365685813060 81228 2 17333662570040151316 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 313.44 5.47 2.28 1.2 3.64 0.27 0.19 0.54 -2.28 -1.71 -0.09 -0.01 -0.32 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 690.626 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 0.05 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.73 4 0.4 5 0.3 6 -0.24 7 -0.14 8 -0.3 9 0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 3 donor 5 2 6 8 10 11 rings 6 2 3 4 5 6 9 rings 6 7 12 13 14 15 16 rings 16 1 0 1 0 0 0 0 1 2