12424779 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 11 11 11 12 13 15 15 15 10 26 10 14 27 14 6 7 10 16 8 9 14 17 18 12 19 13 20 12 13 15 21 22 23 24 25 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 6 10 7 16 2 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 2.9853 0.9151 1.8619 1.4385 1.2603 -0.2422 2.0742 -1.0168 -0.7753 1.6653 -2.9574 -2.3912 -2.1495 1.7584 -4.4267 1.506 3.1484 1.9089 -0.5864 -0.1633 -3.0104 -2.5794 -4.9392 -4.8323 -4.6562 3.2402 1.653 2.1314 2.7464 -2.7906 -2.4096 0.4739 0.2875 -0.547 0.0171 0.3955 1.8959 -0.0499 -0.1536 0.2246 -1.9896 -0.2318 0.3568 -0.4096 -0.3924 -0.0657 0.6109 -0.3653 0.31 0.73 -0.9254 -0.6503 3.0445 -3.7255 -0.2653 0.416 1.1455 -1.051 -0.4268 -0.2442 0.3944 -1.3517 1.0222 -0.0453 0.0857 -1.1847 1.1892 0.0519 0.2642 -1.491 0.2212 1.4678 -2.3449 1.8924 -2.0525 2.1838 0.1635 -0.4801 1.2502 -0.0136 0.9342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BD964B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.8847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.641 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18263639726903906356 10980938 120 18413111675379561729 11031198 65 18262523709484969701 12202030 40 17386590001837386123 12326174 3 18409168805333776814 12423570 1 14579789922869260988 13538477 17 17489021669106656613 13760787 19 18129946797148088599 14817 1 13003061772952713446 15219456 202 17967805059551767597 15279307 12 18129943510965487287 15375462 6 18410012165423561141 15775835 57 18200599236183760029 15852999 172 17750514155679835243 16945 1 18410000053035277861 17841504 4 18335984151626556019 19049666 15 17968649407299166709 19765921 60 17699845421472266457 19786989 88 18188481497106261141 20361792 2 18124308316072693270 20559304 39 18202848738221259089 20645476 183 17917430986228568005 20645477 70 18411698790548827095 20871998 22 18125724487260245790 21296965 67 18121493562015653691 21524375 3 18195526132609208652 2255824 54 18341054111269138004 22802520 49 17896586306991989269 23388829 49 18272360932865733264 23493267 7 17345493624703863759 23558518 356 17474101481091280020 23598291 2 18058469624505420873 23728640 28 16029002855625900154 2748010 2 17908687454752488102 298252 57 16915676979885361948 3060560 45 18338800146966171588 31174 14 18334013869913535623 3286 77 18041277660836024275 528862 383 18413107272916582207 7364860 26 18413393137275866876 77492 1 17846779628480714965 81228 2 17403163803864834616 81539 233 18334859475590376532 8272917 22 18340778091359666665 9981440 41 16192816405010694552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 5.12 2.52 1.17 4.66 0.37 -0.08 0.21 0.36 -3.43 0.27 0.37 0.26 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 592.523 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 162.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 13 4 12 15 5 14 16 3 6 8 11 9 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 10 0.66 11 -0.14 12 -0.15 13 -0.15 14 0.66 15 0.14 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 26 0.5 27 0.5 3 -0.65 4 -0.57 5 0.2 6 -0.14 7 0.06 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 10 anion 3 3 4 14 anion 6 6 8 9 11 12 13 rings 15 1 1 0 0 0 0 0 1 1