61015228 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 17 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 8 1 1 2 2 3 4 5 5 5 6 7 8 9 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 19 20 20 21 18 6 7 8 8 10 13 22 11 12 15 19 28 29 11 14 12 15 17 18 16 23 16 24 19 25 20 21 21 26 27 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 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 3.4236 -2.7464 -4.3218 -5.1454 1.1322 -1.4043 -3.5013 -4.1695 3.912 -0.1662 -1.3046 -2.6376 2.4108 -0.4267 -2.8756 -1.7246 2.536 3.5341 3.7846 4.7828 4.9079 1.1603 0.3872 -1.8063 1.6759 5.668 5.8863 4.8172 3.0982 -2.4266 -2.4981 2.484 0.6701 -0.9576 -2.3222 -1.396 1.3311 2.6478 -0.4296 -1.1053 -0.5166 -0.3631 0.8513 0.767 1.4246 0.8311 -0.9482 1.4403 -0.3391 0.855 -1.9581 1.4457 2.4227 1.2894 -0.7822 1.32 3.0898 3.0739 -1.5504 1.1019 -0.836 0.0864 -0.188 0.8119 0.7383 -0.3549 1.4731 -0.2141 0.2625 0.2158 -0.0794 -0.7343 -0.309 -0.7798 0.6304 -0.6636 0.7557 -0.5382 0.1716 -0.0089 -1.1483 -1.2101 1.1127 -0.9874 0.2623 1.5635 1.8962 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A304BC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.157 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18262222401113690504 10608611 8 18412261753117838864 10646746 165 18334011705328918738 11045977 3 18411419514120533716 11132069 177 18187085057109216805 11370993 144 18200330839403207683 11405975 8 18409445878085177370 11471102 20 18060420205878551164 11552529 35 17631174263065851991 11595378 159 16877933910920615964 12236239 1 16153712020132447646 12403259 415 18411707585939936745 12500047 106 18335420157869741054 12507560 40 18340487867328793736 12730499 353 18343868818519088294 12969540 114 18042667447975966965 13544592 145 18338242548563080494 13583140 156 18202004360467228278 13675066 3 18410579512795505639 14178342 30 17894627093040243426 15219456 202 18341896307432983678 15375358 24 18411980265098068358 15806764 133 18199488661067992916 200 152 17060054817874327343 20645477 56 18408044009201887203 20645477 70 17703513194994536822 20681677 76 18271804670049687280 21033648 29 18200867474086783784 21065198 57 18409729582144633090 21065199 12 18338517555413761522 21065201 7 18113901572002547602 21792961 116 18270134422711173862 22224240 67 18262246526325163777 22289505 5 18200873968615535108 22943178 12 18411985775625673950 23557571 272 18334584580593214378 23559900 14 18335989683977216638 3545911 37 18410858754547620868 495365 180 17917699206851917282 5104073 3 18408602565382764010 53917941 68 18115286931432010927 6049 1 18339935869721461870 633830 44 18197485239176352709 9709674 26 18411984663055188126 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.53 10.67 2.59 1.09 0.21 0.24 -0.01 -3.4 -0.22 -0.15 0.26 -0.31 0.12 2.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.024 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 3 37 7 32 20 30 38 11 6 19 22 29 27 23 5 31 33 8 14 34 24 16 13 12 15 18 4 10 21 17 35 28 9 36 1 26 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.1 11 0.29 12 0.29 13 0.1 14 -0.15 15 0.13 16 -0.15 17 -0.15 18 0.18 19 0.1 2 0.24 20 -0.15 21 -0.15 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.52 4 -0.52 5 -0.6 6 -0.41 7 -0.41 8 0.91 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 5 2 6 7 11 12 rings 6 10 11 12 14 15 16 rings 6 13 17 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 4