28369536 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 35 8 8 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 17 17 17 16 5 9 8 17 5 6 7 18 19 8 20 10 21 11 12 13 11 22 23 14 24 15 25 16 26 16 27 28 29 30 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 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 30 6.6504 0.6381 -4.384 -1.5362 -0.0838 -2.2901 -2.1411 -3.6488 1.9998 -3.5 -4.2538 2.6118 2.7742 3.9982 4.1606 4.7727 -5.768 0.0422 0.2571 -1.8234 -1.5671 -3.97 -5.3034 2.0751 2.3027 4.4604 4.7494 -6.1978 -6.3044 -5.9099 -0.2626 -0.0814 -1.615 0.6688 0.7032 -0.4708 1.7764 -0.503 -0.1227 1.7443 0.6046 0.5842 -0.8712 0.5431 -0.9125 -0.2054 -1.5799 0.3072 1.7466 -1.3371 2.6708 2.6071 0.6472 1.1816 -1.4237 1.0982 -1.5006 -2.5447 -0.8093 -1.4773 -0.2664 0.3797 -0.4672 -0.2256 -0.5618 -0.5061 0.3687 -0.1923 0.2332 0.6822 0.402 -0.8021 1.1198 -0.9504 0.9712 -0.0638 -0.1212 -1.5784 -0.5374 -0.9689 0.5955 1.1453 0.6719 -1.5306 1.9279 -1.7627 1.6704 -0.4097 -0.6853 0.9601 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B0E28000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.4561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18409169905177973788 10680689 15 16917061149012946941 10912923 1 18261111850945443440 11045515 52 17603580846678390741 11046707 91 18411416224539360869 11287383 113 17917992789578831608 11315181 36 18410576192828263109 12091667 2 17458347412110797340 12107183 9 17615685133447968872 12236239 1 18334577928152973236 12596602 18 18413670214749736520 13167823 11 18408040693376566298 13288520 33 18413108377319087863 13675066 3 16845569811968764624 13760787 5 17385731291555929004 13862211 1 17603862274805631658 14251718 22 18413390943143664576 14251732 16 18343017843985466928 14576447 43 18186236234570468986 17834072 33 18334296478629665636 17844677 252 17846502543103207432 18681886 176 18411980282895064016 19433438 28 17703785925185516064 200 152 17675922088545170365 20281475 54 18334851676029909242 20645477 56 16271920502175904004 20645477 70 16371274546537221298 21033648 29 15841258247279404290 21054139 6 18259702324389185554 21065198 48 18335136445309774562 21267235 1 18410017662728433807 21426921 1 18411982421520258645 21641784 216 15937268681624397814 22646028 1 18260264140022301932 2297311 6 17989213641618365388 23402539 116 18408602548044768588 23402655 69 17749948856527190788 23536379 177 18201722813293464918 23557571 272 17846788385734610076 23559900 14 18339915030487712601 300161 21 18187641375580560772 34797466 226 17560812082494794452 351380 3 18410008879636630991 4214541 1 18412826858796981957 474 4 17678466479101851716 5104073 3 18130501934155169882 542803 24 18272089379543096592 573450 72 18410007693940502497 59755656 520 13542462072919168813 602551 16 17917704747091067734 7062679 117 18335423482174395770 7495541 125 17917709132605870936 77779 3 18341896260066998064 90127 26 16558743490690899960 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 344.06 14.63 1.49 0.95 6.34 0.08 0.07 -4.43 -0.56 -2.23 0.13 0.51 -0.01 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 716.175 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 49 68 57 47 21 30 18 32 29 53 3 52 72 6 28 59 9 31 5 73 17 20 60 2 51 74 4 45 15 16 7 39 11 38 55 14 19 40 10 13 67 56 41 54 26 42 35 46 8 36 71 70 33 27 65 43 64 48 24 66 50 22 62 44 69 63 25 23 61 58 37 34 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 0.28 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.36 4 -0.14 5 0.42 6 -0.15 7 -0.15 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 6 4 6 7 8 10 11 rings 6 9 12 13 14 15 16 rings 17 0 0 0 0 0 0 0 1 1