10208 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 8 8 8 8 6 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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 11 11 12 13 13 14 15 16 16 17 17 18 19 19 19 12 28 9 10 14 29 6 10 11 9 12 8 9 14 10 16 13 20 15 15 19 17 21 18 22 18 23 24 25 26 27 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 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 2.0123 -0.5239 0.0477 -3.0789 1.1025 0.9532 -1.5783 -1.4289 -0.3928 -0.0831 2.3838 2.085 3.509 -2.8595 3.3599 -2.5608 -3.9848 -3.8357 4.8734 2.5138 4.2424 -2.4713 -4.9827 -4.7134 4.8828 5.2101 5.5947 2.9091 -2.2407 -2.7748 -2.4151 2.8982 -2.227 0.7994 -0.5891 -0.3168 1.0716 -1.1979 1.6805 1.3637 -1.4132 0.5388 -0.8812 -0.8466 1.8957 -0.0564 1.3291 1.1412 2.4433 -1.4825 2.9787 -0.487 1.9692 2.1 1.3049 0.4902 -3.1507 -2.7125 -0.0017 0.0012 -0.0011 0.0012 -0.0005 -0.0008 -0.0004 -0.0005 -0.0004 -0.0007 0.0002 -0.0007 0.0004 0 -0.0001 -0.0001 0.0006 0.0006 0.0025 0.0028 0.0022 0 0.0013 0.0011 -0.5271 1.031 -0.5032 -0.0017 -0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027E000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18409157835681607603 10411042 1 17257653851357525250 10493431 412 18341623568715496841 10498660 4 18410014316880403660 10608611 8 18410571751795051869 10616163 171 18411140272331696615 10863032 1 18341049635855004801 10967382 1 18338797814571731815 11132069 177 18410570682332390504 11471102 20 18410852140318980156 12236239 1 17822006562851537564 12403814 3 17603299362626201557 12954195 1 17986132729314017828 13132413 78 18412545443875967197 13140716 1 18265901250412773691 13221675 6 18411418435925285438 13380535 76 18409448098472629202 138480 1 17834113048576572642 14790565 3 18338247075453939596 15196674 1 18410856538175502598 15442244 35 18122624946748759626 15536298 74 18342458097718750862 16945 1 18266741474869989125 193761 8 17834114139133788261 19591789 44 18267304416270561508 200 152 18059568118463123101 20510252 161 18271808994955595920 20739085 24 17905076688658653161 21267235 1 18410583889346328047 21421861 104 17898003543188694898 21501502 16 18339077090535833938 2334 1 18410855456002058019 23366157 5 18041565711682075658 23402539 116 18342167908242756412 23463225 33 18337110072797244981 23559900 14 18270115687631369902 238 59 16165491913030388229 2748010 2 18411139104237449863 3312278 4 18412829087879636537 335352 9 17906452125842886541 34934 24 18410568470645538693 350125 39 18193843866976130841 4409770 3 16022811536436954438 474 4 17603874454884691684 5104073 3 18410293588306517274 53812653 166 18342454854802385576 7364860 26 18269556040312574950 8809292 202 18334299755542110523 9709674 26 18411705374137761686 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 367.53 7.28 2.72 0.6 1.72 0.51 0 -1.12 0 -0.19 0 0.01 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 833.541 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.53 10 0.4 11 -0.15 12 0.08 13 -0.14 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.45 29 0.45 3 -0.57 4 -0.53 5 0.09 6 0.09 7 0.09 8 0.09 9 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 5 6 11 12 13 15 rings 6 5 6 7 8 9 10 rings 6 7 8 14 16 17 18 rings 19 0 0 0 0 0 0 0 1 57