5318650 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 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 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 16 17 18 19 19 19 10 19 12 28 16 32 17 33 7 8 11 9 13 14 9 20 10 21 22 12 15 23 15 17 24 16 25 26 18 18 27 29 30 31 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 7 5 20 9 22 6 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 28 29 30 31 32 33 -4.2044 -5.6997 5.0835 4.8293 -1.5524 2.2063 -0.0998 -2.195 0.7348 -3.5881 -2.303 -4.3387 2.8193 2.948 -3.6961 4.3409 4.2122 4.9729 -4.4701 0.2979 -1.6479 0.3417 -1.8202 2.2625 2.4581 -4.2687 6.0589 -6.0483 -5.1302 -3.536 -4.9696 4.4845 5.7924 -1.5714 0.5314 -2.3469 2.2539 0.7258 -0.1874 0.7981 -0.3987 -0.2631 -0.468 1.7811 0.5872 1.0117 -1.317 1.7118 -1.2456 1.0832 -0.0455 -2.6407 1.8029 -1.2312 -1.2744 2.6653 1.9053 -2.2536 2.5408 0.0032 1.3481 -2.3076 -3.0319 -3.4413 -3.0865 2.1224 -0.8973 0.1364 0.5865 -0.66 0.1286 0.0033 0.1278 -0.3893 0.0235 -0.3887 0.647 0.1298 -0.3215 0.3085 0.6475 0.2883 -0.3417 -0.0368 0.0083 0.2409 -0.8231 -0.0364 1.0563 -0.5868 0.5639 1.0549 -0.0508 0.5331 0.8154 0.4239 -0.5439 0.7869 -0.6251 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005127FA00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18410576223067075076 10616163 171 18342738511786409183 10912923 1 18341897385264072808 11045515 52 18114177540873909317 12107183 9 17691125937654694656 12236239 1 18408042897048242969 12616971 3 18334861575871530312 12916754 54 18335135375926240804 13167823 11 18410854352227345318 13533116 47 18335420140937636042 14341114 176 18411143523616411509 14528608 73 18337115661156703188 15196674 1 18410574006652973207 15250474 111 18411970364977677974 15788980 27 18261112950082401160 17492 89 18341334413968307446 17834072 33 18409450288816162412 17844677 252 18336272240816427476 17857418 61 18411412891222882538 18186145 218 17167865248935239896 18681886 176 18201435892361572034 19050596 39 18343019965050269736 200 152 18410009931523375177 20281475 54 18411695487017102928 20645477 70 18261956254680410946 21065198 48 18411983554969215972 21267235 1 18339088094315951282 220451 1 18409457985239255868 22646028 1 18410853244088593368 23402539 116 18410289220509386287 23557571 272 17202780201715229449 23559900 14 18270669965750460833 29717793 49 18271241625491045260 300161 21 18409161117142136221 3004659 81 18341334405709987022 329604 57 18339080518136299715 34797466 226 17275111664595929460 4073 2 18113906000129524410 4214541 1 18340205202493421153 474 4 17968664942481011812 5104073 3 18344145894963861962 542803 24 18260551108246587297 559249 180 18266454304935585579 573450 72 18342735178632701025 633830 44 17095530560613449080 67856867 119 18411132559240508544 7495541 125 17917987304567926416 77779 3 18411700976175295692 9709674 26 18411427180627029734 9971528 1 17676491640222191196 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 367.53 13.6 2.28 0.75 1.9 0.77 0 2.35 0.2 -0.28 -0.13 -0.06 -0.02 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 791.168 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 4 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.08 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.28 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.53 32 0.45 33 0.45 4 -0.53 5 0.03 6 0.03 7 -0.18 8 -0.15 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 6 5 8 10 11 12 15 rings 6 6 13 14 16 17 18 rings 19 0 0 0 1 1 0 0 1 25