13709 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 16 16 16 15 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 -1.0813 3.5709 -4.5162 -3.0874 -3.0969 -3.3687 4.3029 1.3516 1.2681 2.0878 -0.1164 1.8671 3.2913 -2.8875 -3.4556 3.8704 -0.492 -0.2264 -2.098 -2.59 -3.8166 -2.7152 -4.46 -3.2679 4.7404 3.4991 3.1231 0.0237 -1.398 0.3719 0.2685 1.55 -0.9002 1.183 -2.7775 -0.4501 0.6539 -0.2679 -1.6706 0.2954 2.8612 -2.2588 2.5154 -1.1723 0.5742 2.8729 3.505 3.2454 -2.4927 -2.4683 -2.8881 3.1712 2.6176 2.8419 -0.9194 -0.3556 -1.5953 -0.2544 0.7612 0.8546 -0.1815 -0.0605 0.2566 0.2238 0.5752 -0.028 -0.0789 0.2631 0.4581 0.0811 1.0627 1.2655 -0.4919 1.0946 -0.1648 -0.3106 0.082 1.3317 -0.0215 1.1065 -0.6503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000358D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.7259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18272079531056460585 10608611 8 18409731729237916968 11132069 177 17748825228394102397 12932764 1 17313948498231578131 14289901 80 18411700997481424875 14415576 193 18411704257772870596 15375358 24 18041270011441027279 15442244 35 17980199682195617098 17834072 33 18341604915461053071 17834074 16 18410295783077379359 18186145 218 18041564645944227538 201361 129 18340770338743243812 20279233 1 17748824077601485623 20645477 56 17968375655021645101 20645477 70 18272082760434407454 21709351 56 18270115704457376380 221490 88 18411429384203572570 23402539 116 17240757398152940510 23402655 69 18413387631391589710 23532345 1 18410006615729442965 23557571 272 18113901610625468087 23559900 14 18337384951005265810 5104073 3 18334859415455482354 58051976 378 18413668028299970918 633830 44 18202014204437169230 9709674 26 18270121189020350087 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.23 9.57 2.88 0.99 0.13 0.51 0.24 2.58 1.35 -0.35 -0.49 1.12 0.02 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 559.316 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 56 17 6 49 19 30 55 29 47 44 23 25 40 16 45 9 3 24 26 53 18 32 15 42 13 57 37 41 31 36 39 10 46 60 52 14 5 38 28 7 11 35 2 34 48 27 51 20 54 58 8 12 50 33 43 59 4 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.48 10 -0.51 11 0.53 12 0.77 13 0.74 14 0.28 15 0.28 16 0.28 2 -0.28 3 -0.68 4 1.47 5 -0.55 6 -0.55 7 -0.43 8 -0.57 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 5 2 9 10 12 13 rings 16 0 0 0 0 0 0 0 1 1