382623 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 8 7 7 7 7 6 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 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 10 12 12 13 13 14 15 15 16 16 17 17 17 18 19 19 19 11 19 6 7 10 8 10 7 14 11 14 9 20 21 8 11 12 13 22 15 23 16 24 17 18 25 18 26 27 28 29 30 31 32 33 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 33 3.8512 -0.3485 1.1877 0.8148 3.0192 -1.5874 0.7075 1.649 -2.6184 -0.0123 2.8417 -3.4754 -2.6994 2.0096 -4.4313 -3.6554 2.2511 -4.5214 5.0176 -1.3811 -1.942 -0.677 -3.4143 -2.0332 -5.1056 -3.7261 2.8821 1.3079 2.7521 -5.2658 5.498 4.7814 5.7229 1.0858 0.8756 2.2178 -1.2513 -0.9845 0.465 0.0743 0.9254 0.0982 2.1534 0.3507 1.0752 -1.2125 -1.6921 0.7354 -1.5524 -3.159 -0.5784 0.3733 -0.3775 1.286 2.9929 2.1015 -1.9807 1.4936 -2.5755 -3.5276 -3.7139 -3.3613 -0.8431 -0.098 -0.3717 1.0904 0.9367 -0.943 -0.0442 -0.7892 0.2236 -1.5582 -0.6138 -0.0575 -0.5254 -0.5822 0.37 -0.0373 -0.0748 -0.3386 0.9199 0.8825 -0.4779 1.3797 1.3296 -2.2292 -2.1933 -0.7349 -0.3882 -0.4566 1.3073 1.2401 0.3371 -0.453 -1.4292 2.1249 0.4656 2.0967 1.7598 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005D69F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.4662 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18126558153719372480 10498660 4 12679184873599529763 11471102 22 18410014363966567317 11796584 16 16298652919849882755 12251169 10 18411984697715203965 12363563 72 16733266841422655697 12507560 40 18342742871430902285 12553582 1 18334864934746874653 12596602 18 17274824679355201635 12633257 1 18188492487948736003 12670546 177 10737296735565386529 12714826 92 17313670339370352133 12892183 10 18272941492438249993 13140716 1 18195804296065926720 13583140 156 17774716554565476177 14178342 30 18340206392368290615 14252887 29 18408608028428195978 14790565 3 18194407908147125324 14866123 147 17041488211557518515 15209294 21 17704064131644660960 15375358 24 18335409137194500453 15422964 175 18335140843203356877 15475509 84 17557149406602521440 15527383 91 18129389206717942014 17804303 29 18189917339560625143 1813 80 17095534980366600397 19784866 170 18411979152838656196 19862831 5 11314303971186416013 200 152 18129648820996645927 20361792 2 15864355796125139087 20739085 24 18334860575514136468 21065199 12 18340494387342382899 22182313 1 18267856186809181852 23402539 116 11531026440584593112 23402655 69 9583255928353422435 23559900 14 18043815277812054638 2748010 2 18123735475231336004 2838139 119 14476673183010432994 3009799 131 9223239537878611224 458136 41 18343018904826434894 5104073 3 18341059506423289275 568465 68 18341050829850710080 57100710 210 16516227583895193126 633830 44 17846213419022019908 7097593 13 18341902896102641895 7808743 9 14333138472428233635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 365.22 8.86 2.39 1.21 1.34 1.07 0.08 0.66 5.13 -1.3 -0.36 0.24 -0.05 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 798.377 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 6 7 10 8 9 4 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.36 10 0.04 11 0.39 12 -0.15 13 -0.15 14 0.48 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 0.28 2 0.05 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.62 6 0.4 7 0.11 8 0.23 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 3 2 3 10 cation 3 4 5 14 cation 5 2 3 7 8 10 rings 6 4 5 7 8 11 14 rings 6 9 12 13 15 16 18 rings 19 0 0 0 0 0 0 0 1 1