673474 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 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 9 9 11 11 11 12 12 12 13 14 15 15 17 17 18 8 10 14 18 13 10 13 22 16 8 9 11 12 10 16 19 20 21 23 24 25 14 15 17 26 18 27 1 1 1 1 1 2 1 1 1 3 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 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 -5.104 1.8916 -2.7746 -0.8075 -0.1751 1.5554 3.4705 3.4762 2.1478 1.1931 4.7041 4.6322 -1.0848 -2.5234 -3.6037 1.8209 -4.6877 -4.1311 4.6102 5.5865 4.8935 -0.5695 5.3355 5.1631 4.3406 -3.6529 -5.7416 2.2389 -1.6944 0.5338 -2.3423 -0.0748 3.3863 0.3322 -1.0453 0.8618 -0.131 1.1593 -1.9701 -1.1482 -0.7726 -1.5552 2.2548 -0.6454 0.6124 1.9914 0.5854 1.5733 0.863 -1.712 -1.9071 -3.0151 -2.6344 -0.8861 -0.0003 -0.0181 -0.0096 0.0172 -0.0283 0.0038 0.0064 -0.0005 -0.0026 -0.0163 0.0214 0.0068 -0.0116 -0.0022 0.0135 0.001 0.017 0.0025 0.7273 0.3212 -0.9746 -0.0373 -0.7921 0.9626 -0.1426 0.0221 0.0287 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A46C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.7153 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18337389460741570675 1100329 8 16751555760924201483 11471102 20 18410571803651203078 116883 192 18198067967575094926 12107183 9 18049439245291045691 12403259 226 18408317813419897789 12403260 363 18340198687386677439 12507557 5 18412544301804783729 12596602 18 13551485722136030285 13073987 5 18408885148250234755 14178342 30 17981584268542360898 14341114 176 18410019840303044907 14466204 15 18265044747966059593 14790565 3 17976263753361652748 14866123 147 17403743242256182410 15042514 8 17183899174101933858 15196674 1 18410856551102641479 15442244 35 18411700976127777520 1601671 61 18409730694784113228 17492 89 18267021833166687823 17844677 252 18411145744520795987 18186145 218 17895186714599530379 18335252 114 18266730295846182285 200 152 18060415833290886727 20645477 70 18342178847741412734 20832881 197 18188209776227523242 21065198 57 18409450323249955235 21267235 1 18411708655830431282 21279426 13 18265896865061091548 21421861 104 17895461520008768506 21478907 32 17905890275981912994 21709351 56 18341324527221961615 221490 88 18264214775601086378 22289505 5 18412261718705671548 23402539 116 18272643507122021727 23402655 69 18342455937033683503 23558518 356 17538561411163668922 23559900 14 18343299258542316266 3004659 81 18187932734131834910 335352 9 18338797797381398023 34934 24 18340482361660872106 350125 39 18410859893315165609 351380 180 18411134758094510679 3545911 37 18340771536717398555 4214541 1 18410575068074033927 5104073 3 18409166610299755171 543358 83 18409735053980460364 633830 44 18040434390914510875 6443956 14 18337677408471691822 7364860 26 18340206418264435080 77779 3 18409731776651544067 7832392 63 18340764961644824766 9709674 26 18337957916627547707 9971528 1 18341608214080260546 9981440 41 17545593917383528392 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.52 11.08 2.9 0.61 5.72 1.67 0 1.54 -0.06 -0.53 -0.01 0.02 0 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 742.851 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 13 9 15 10 2 8 14 3 7 6 16 5 12 4 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.06 10 0.1 11 0.18 12 0.18 13 0.71 14 0.05 15 -0.15 16 0.54 17 -0.15 18 0.2 2 -0.08 22 0.37 26 0.15 27 0.15 3 -0.28 4 -0.57 5 -0.49 6 -0.56 7 -0.18 8 -0.14 9 0.02 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 7 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 2 7 8 9 10 rings 5 3 14 15 17 18 rings 18 0 0 0 0 0 0 0 1 3