11415814 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 35 8 8 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 9 13 29 19 5 7 20 6 11 9 12 8 10 15 16 10 21 14 22 13 23 14 24 17 25 18 26 19 27 19 28 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 2 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 1.9198 5.7463 -6.0409 0.2108 1.6099 2.183 -0.6604 -1.9965 1.2615 -0.0701 2.432 3.5822 4.3906 3.8176 -2.594 -2.8563 -3.9242 -4.19 -4.8213 -0.1405 -0.6721 1.9951 4.0673 4.4445 -1.998 -2.5074 -4.3809 -4.842 5.9738 -3.4258 0.3984 0.4381 0.9427 0.7944 -0.5011 -0.1263 0.0139 -1.67 -1.461 1.9306 -0.6111 0.5292 1.7969 1.34 -1.1594 1.4972 -1.037 0.3103 1.8889 -2.3575 2.9263 -1.5833 2.6842 2.2436 -2.1806 2.4802 -1.903 -0.5472 -0.0004 0.001 -0.0002 -0.0003 -0.0008 -0.0004 -0.0002 0.0001 -0.0003 -0.0003 -0.0006 0.0002 0.0005 0.0001 0.0003 0.0008 0.0001 0.0007 -0.0002 -0.0011 -0.0006 -0.0007 0.0006 0.0003 0.0006 0.0018 0.0003 0.0013 0.0013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AE310600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762338020516624550 10608611 8 18336543824768084205 10616163 171 18339643442515381999 10693767 8 17987521416579108710 10967382 1 18410856538397198086 11471102 20 18411136918178256382 11578080 2 16879898639357097798 12107183 9 17621323438092426177 12236239 1 17775003475275913645 12403259 415 18336536192384852692 12592029 89 18410012126520968402 12644460 14 18334859368337650170 12730499 353 18409176510373678979 12788726 201 17202771384906344817 13009979 54 17414156802650326394 13140716 1 18338227293081636858 13836976 161 18335143107073024172 138480 1 17906170650882915650 14341114 176 18410018710605365651 14790565 3 18337397140360153468 15196674 1 18410855481602998274 15442244 35 18051976922359375667 15536298 74 18341896246918456110 15927050 60 18410291458942858138 17492 89 18339361856033259803 18681886 176 18339919424392081344 19784866 9 18412542094038573882 200 152 18131349722197505729 20645477 56 18187363199866649461 20645477 70 18200878370202795583 21054139 6 18271232936962616359 21267235 1 18411427214812051663 21421861 104 17897723154749039282 21524375 3 18342741861881524710 21709351 56 18409441518313667965 221490 88 18337118873333564275 23366157 5 18042128665513771866 23402539 116 18272082842022558765 23402655 69 18343582953610904557 23559900 14 18410571786149320787 335352 9 18410857677296696510 33824 294 18409449159319151226 34934 24 18412259528351569103 350125 39 18409449219596587828 351380 180 18410291440791382248 3545911 37 18409449185246937669 4072396 5 18336816525342893770 4214541 1 18410856564351865029 42630746 31 18341895169177102974 474 4 18334017215307924256 4990 188 18060427919228429892 5104073 3 18263087622169968211 542803 24 17385725811298978493 543358 83 18269278967175864563 58051976 378 18341895181998513015 59755656 215 18408605833631355630 6138700 20 18338521833871581926 633830 44 18342736359980731892 7364860 26 18340206276367367350 77779 3 18410856564261921413 8272917 22 18412266099245304718 9709674 26 18409173194954559251 9999458 23 18334576863085441150 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 380.23 10.98 2.55 0.61 5.97 1.88 0 -3.55 0 -1.97 0 -0.02 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 826.943 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.14 19 0.54 2 -0.53 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 4 -0.6 5 0.1 6 0.03 7 0.1 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 4 5 6 7 9 10 rings 6 5 6 11 12 13 14 rings 6 8 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 11