2354 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 34 35 36 7 7 7 7 7 7 7 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 1 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 19 3 8 30 3 15 20 31 32 21 33 34 20 35 21 36 10 11 12 13 20 12 22 13 23 24 25 16 17 21 18 19 18 26 19 27 28 29 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 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 30 31 32 33 34 35 36 1.0299 -1.0531 -0.118 6.1444 -6.6533 7.1607 -6.5931 2.2737 4.7581 2.3446 3.4571 3.5827 4.6952 -4.7377 -2.2829 -4.1245 -4.1235 -2.8971 -2.8961 6.049 -6.0163 1.4488 3.4227 3.5747 5.5911 -4.5576 -4.5736 -2.4269 -2.4256 0.9964 7.0545 5.3449 -7.5446 -6.2817 7.9581 -7.4762 -1.538 -1.6703 -0.8407 2.4569 1.3669 0.3526 1.3236 -0.8924 0.3967 0.5052 -1.6391 1.1477 -0.9968 0.3206 -1.0048 -0.0037 -0.0177 -0.6665 -0.6804 1.0665 1.0137 1.121 -2.726 2.232 -1.6117 0.2355 0.2201 -0.9162 -0.9407 -2.55 2.9058 3.0778 1.8516 1.1688 0.9983 1.8048 -0.0047 -0.0049 -0.0009 0.0119 -1.1767 -0.013 1.159 -0.0018 0.0011 0.0102 -0.0124 0.0116 -0.0109 0.0074 -0.0011 -1.2027 1.2132 -1.2069 1.2089 0.0013 0.0115 0.0185 -0.0221 0.0209 -0.0194 -2.1676 2.1732 -2.1547 2.1536 -0.0113 0.0104 0.0229 -1.1531 -2.0972 -0.0119 0.956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000093200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.759 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16732988638715191684 10411042 1 17834395619466860662 11089746 13 17632294610212210776 11315181 36 15985105240512542731 11578080 2 13769079193885549340 12236239 1 18060699472778205335 12596602 18 18040154023996827571 13167372 99 18341332180273492536 13288520 33 9799690403230765795 13668630 136 10519987071176292308 13685833 64 9511461130173330308 13955234 65 17896311425017399402 14123256 34 8935005888508379728 1420 363 9727637211143783178 14251764 18 18261108595107077151 14341114 176 17022901229361390878 14350574 20 10375870775178105162 15048467 5 18412544314536587632 15183329 4 16845293825954853691 15188451 53 15575285418733341379 15348495 7 16950573223892473648 15690457 1 12035738634864306657 15716309 27 11963388548625134842 1577012 14 17846217722657877875 15778101 99 18411421738797736807 17780758 139 13190337972518308647 17870717 6 14261632841991307263 18222031 100 12967129411166976466 18335252 98 18272655679946127023 19489759 90 14908184144539455227 20281389 69 18187363211986595229 20526848 3 18342461434760880737 21033648 29 18262231235455392048 21033650 10 14836138623760760971 21150785 3 14476957904861125112 21298829 104 18273219664480245249 22224240 67 17748548135054459315 22288116 15 17417520423989765063 22849339 104 15482379963135189549 23198884 109 16630810997866631401 23402655 69 18273212032460146302 23559900 14 13829832643820903555 2838139 119 18410569595711082373 2916195 48 18187644725581140331 29717793 49 17489874808863211278 300161 21 18131630097573151666 3004659 81 11887953237560488694 312425 54 16298385755756969577 34797466 226 14189564269500318218 4073 2 18114185284625980514 465052 167 8214148460757871200 5104073 3 18113613521410035738 5364581 5 17097225041244559597 5718773 13 10447664469789258692 59682541 52 17274557446922197942 999808 66 11311768514964545653 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.3 19.6 1.74 1 1.66 0.28 0 11.59 -0.06 1.41 0 -1.77 0.04 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.954 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.46 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.41 21 0.41 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.04 30 0.4 31 0.4 32 0.4 33 0.4 34 0.4 35 0.4 36 0.4 4 -0.85 5 -0.85 6 -0.85 7 -0.85 8 0.1 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 3 4 6 20 cation 3 5 7 21 cation 6 14 15 16 17 18 19 rings 6 8 9 10 11 12 13 rings 21 0 0 0 0 0 0 0 1 3