24575536 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 37 38 16 16 8 7 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 12 14 14 14 14 16 16 16 17 18 18 19 19 20 10 13 17 20 15 11 13 13 15 31 7 8 12 21 9 22 23 10 24 25 11 26 27 11 28 29 30 15 16 32 33 17 34 35 18 19 36 20 37 38 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 6 7 8 12 21 3 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 37 38 -2.1745 6.1364 1.0472 -1.8093 0.1665 -5.9319 -5.5582 -4.9527 -4.1478 -3.5474 -3.1686 -7.3685 -1.1851 2.5735 1.1822 3.6656 5.0586 5.6401 6.9881 7.3857 -5.8655 -5.606 -6.2843 -5.0833 -5.1746 -3.8318 -4.1718 -7.5017 -8.0704 -7.6403 0.4416 2.6899 2.6427 3.5248 3.5486 5.1286 7.6336 8.35 -1.7816 0.8307 1.5468 0.7504 -0.6143 -0.2107 1.2083 -1.2764 1.6249 -0.789 0.5219 -0.5568 -0.3936 -0.2702 0.3427 0.7874 0.233 -0.7406 -0.9992 -0.2136 -0.2141 1.2333 1.9437 -2.2148 -1.4799 2.5184 1.8844 -0.5502 0.1647 -1.5511 -1.581 -0.7771 -1.031 1.581 1.2719 -1.2449 -1.7242 -0.2029 0.2987 1.0854 -0.2567 -0.1156 0.1005 -0.3058 0.1874 0.2458 -0.2686 0.1384 -0.0704 0.0798 0.0694 -0.0071 -0.06 -0.1837 -0.1035 -0.8857 -0.5038 0.5556 -1.4028 1.2844 -0.179 -0.306 1.3011 0.2805 -1.3338 1.1669 -0.3512 -0.2896 0.2545 0.9585 -0.7936 0.5619 -1.1625 -1.6956 -0.9822 1.0436 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0176FE3000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.5051 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.44 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18343014532671047064 10299344 5 17531247253736101594 10411042 1 18048599511494420267 10638233 991 16153437155516542780 11315181 36 18113903784010769225 11524674 6 17489869353780466463 11719270 70 18202282485992375646 12091667 2 17846497032923618053 12166972 35 18410577309541398416 12236239 1 17531248382848153318 12516196 113 18060700589643710768 13073987 5 18339924805468982467 13288520 33 18409450297722504237 13533116 47 14333136226576919998 13685833 64 18341896298879783946 13885169 127 18412826850243899168 14251752 14 17822007597162968788 14251764 18 18259984868474629498 14251764 46 18411136939399859239 14933364 13 18342458145063760872 15183329 4 18186239519924934458 15348495 7 18201433748771965098 15419008 47 17989481914256583928 15716309 27 17632294587956743423 15778101 99 18340771430245750977 17844677 252 18411987970628489720 19489759 90 18409730660044274369 20157964 124 17203610389846113838 20281389 69 18113898269046226292 21150785 3 14129059231434867507 21267235 1 18334019419464663825 21315759 40 16732702757265591538 21315763 28 18411418418787737656 220451 1 15864069884215142130 22224240 67 15985383395716800238 23035841 295 18186802478199213016 23402539 116 18342453755464668837 23521765 1 18341894095139652326 23536379 177 18413671301318069666 23559900 14 18268143335258595537 3004659 81 18114185246514099812 335352 9 18335422395515865743 33684 2 18407759240797728231 34797466 226 17346884464121738852 3545911 37 18409729555984491099 4073 2 18114185302338294346 4339292 15 15194989601937102213 4340502 62 16056882425326919716 542803 24 16660363684267020438 559249 180 18335138695788455755 59755656 215 18335986389547688534 59755656 520 16805321128362549451 8209 1 18408322189643347718 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 403.46 22.14 1.46 0.78 14 0.02 0.05 -1.77 0.86 -1.08 0.02 0.77 0 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 825.277 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 42 26 29 49 11 56 33 20 54 7 51 5 32 45 31 59 10 47 52 36 40 61 23 43 27 13 4 17 12 34 35 16 22 19 48 37 24 53 9 58 46 3 62 50 38 60 57 30 21 15 41 6 8 2 25 55 18 28 14 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 10 -0.14 11 0.05 13 0.44 14 0.06 15 0.57 16 0.18 17 -0.14 18 -0.15 19 -0.15 2 -0.08 20 -0.11 3 -0.57 31 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.49 8 0.18 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 5 donor 5 1 4 10 11 13 rings 5 2 17 18 19 20 rings 6 6 7 8 9 10 11 rings 20 1 0 1 0 0 0 0 1 3