5485192 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 34 35 36 37 8 8 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 6 1 7 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 20 21 8 9 6 7 8 10 11 9 12 13 20 36 21 37 22 23 24 25 16 26 17 27 18 28 19 29 16 17 20 18 19 21 30 31 32 33 34 35 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 2 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 34 35 36 37 -0.0007 6.8469 -6.8503 2.3527 -2.3391 6.2344 -6.2373 1.1738 -1.1752 2.8122 3.0103 -2.8111 -3.0136 4.5664 -4.5672 3.8675 4.076 -3.866 -4.0792 5.6312 -5.6318 1.2605 1.0888 -1.2583 -1.085 2.2473 2.5842 -2.2453 -2.5902 4.1943 4.4901 -4.1911 -4.4953 6.0171 -6.0159 6.2594 -6.2637 -1.3624 2.7183 2.7146 -1.3102 -1.32 1.6191 1.6163 -2.1611 -2.1606 -0.8883 -0.8319 -0.8824 -0.8356 0.4058 0.4075 -0.0711 -0.0118 -0.0646 -0.0153 1.2158 1.218 -2.8079 -2.817 -2.812 -2.8153 -1.2719 -1.1645 -1.262 -1.1713 0.2335 0.3265 0.2438 0.3191 1.6055 1.6113 0.9351 0.9294 0.0003 -0.8766 0.8818 0.2282 -0.2292 -0.6639 0.6658 0.1109 -0.1146 1.4786 -0.9081 -1.4801 0.9063 0.4525 -0.4523 1.6494 -0.8642 -1.6498 0.8637 0.5599 -0.5585 -0.7717 0.9868 0.765 -0.991 2.3205 -1.848 -2.3236 1.8465 2.6368 -1.8042 -2.6366 1.8043 1.4935 -1.4912 -1.4184 1.4175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053B28800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.2142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10378564 45 17274823519840547606 10498660 4 17917988390751923859 11796584 16 9582148720518824234 12555020 224 12103557602670556629 12596602 18 17821726147808265336 12633257 1 16081094800451300487 12892183 10 15647602359580753863 1420 369 10809348819313267123 14251764 75 18408604755552437594 14341114 176 16298381327930757018 14341114 328 16225774020701683566 15183329 4 15769780134566392643 15188451 53 12251904798127200423 15210252 30 18343858927099039224 15519825 34 15502950739280833057 15575132 122 17916023465622718321 15778101 99 18409450314449173430 15880784 105 11025799781831582215 17870717 6 14476957900677077111 190975 80 8142084239748857974 20526848 3 18410857663446689957 20567600 247 10591771978268202612 21307412 95 12823286906591659933 21637258 2 11311787163696252422 22393880 68 15841263848386620286 23559900 14 14045441385059559851 270888 7 18410856563934769860 2748736 6 18410847767842182881 2838139 119 18201992279193514952 29717793 49 13110965344584657810 3004659 81 12967130510319771550 3014063 24 7925622298577073657 312425 54 13768478705379766917 3472631 163 18343017808939809727 465052 167 8934709033127012939 5104073 3 17748823029445187514 559249 180 8862951580679621935 57724786 102 18334852775715980586 5924683 9 16443068343947865491 59682541 52 16630252415989896358 7808743 9 18335416928460548810 960060 61 13470396786352168155 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.64 18.29 2.36 1.41 0.03 0.86 0 17.98 -0.02 0 0 0 0.05 -1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 817.91 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 18 3 9 2 7 11 31 5 14 25 20 26 22 29 6 23 19 24 16 27 13 4 28 15 21 17 8 12 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.05 11 -0.05 12 -0.05 13 -0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.63 20 -0.19 21 -0.19 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.29 37 0.29 4 -0.57 5 -0.57 6 0.38 7 0.38 8 0.65 9 0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 4 10 11 14 16 17 rings 6 5 12 13 15 18 19 rings 21 0 0 0 0 0 0 0 1 3