3692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 10 8 11 7 10 16 9 10 11 19 20 11 21 7 8 12 13 9 14 15 17 18 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 -1.4726 2.3812 2.9402 -3.809 -3.4718 0.5922 1.6119 -0.8246 1.9483 3.1781 -3.0741 0.5896 0.9072 -1.4859 -0.8356 2.3807 1.5478 3.9042 -4.7449 -3.4387 -4.4209 0.2473 0.0191 0.9499 1.4368 -0.5458 -1.6024 -0.5412 -1.2644 0.0209 0.9238 0.356 -1.7923 -2.5396 -2.0986 -1.1554 -0.1787 -0.1747 1.5271 1.6003 2.1089 -0.3123 -0.6949 -1.0287 0.9087 -0.3644 0.8742 -0.4181 -0.0783 0.0505 1.1003 -0.384 0.0346 -1.4993 0.0583 -0.2082 1.1409 -2.0211 2.0842 -0.9101 -0.0094 -1.0275 1.1854 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E6C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.484 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17967540073223434047 11031198 65 17917719006260898198 12932764 1 18060418010681024423 13764800 53 18409737291457994315 14252887 29 11746938668132909788 14325111 11 18409730651438554455 14390081 3 18272086085044587815 15775835 57 18410849971170513512 177051 138 11602827886788419041 18186145 218 17560806536694560627 20281407 28 8718833097498556782 20767249 442 18410005516544986141 21028194 46 18411984654280435554 21119208 17 14764355937308860552 22485316 2 9727637189257516092 230 275 18201994404769803338 23402539 116 18060125553652246900 23402655 69 15697732436101388816 25 1 17704081698034625150 81228 2 17908693282675644054 94968 8 9799395759188136381 9882013 296 17967819392068513835 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 210.3 6.52 1.37 1.01 3.59 0.21 0.09 -2.95 0.56 0.21 -0.1 -0.33 -0.04 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 410.303 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 128.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 52 45 3 23 51 22 53 32 4 47 5 26 24 9 29 49 12 36 14 42 43 21 16 17 41 34 6 28 37 39 13 15 27 44 54 11 31 48 38 8 19 46 35 50 30 40 25 2 20 7 18 10 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.37 10 0.04 11 0.64 16 0.27 17 0.15 18 0.15 19 0.4 2 0.03 20 0.4 21 0.4 3 -0.57 4 -0.85 5 -0.85 6 0.18 7 -0.33 8 0.23 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 donor 1 4 donor 1 5 donor 3 2 3 10 cation 3 4 5 11 cation 5 2 3 7 9 10 rings 11 0 0 0 0 0 0 0 1 2