21389 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 39 40 41 42 43 44 45 46 8 7 7 7 7 7 7 6 6 6 6 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 8 10 35 9 11 36 10 12 11 13 18 26 45 19 26 46 12 27 28 13 29 30 14 15 31 32 33 34 16 20 17 21 18 37 19 38 22 23 24 39 25 40 24 41 25 42 43 44 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 2 1 2 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -0.7164 -6.8287 7.0417 -4.9464 6.163 -1.0639 1.0907 -7.3866 8.233 -5.4636 5.9318 -6.1208 7.6495 -4.6372 4.5836 -3.2469 3.484 -2.4547 2.2064 -5.2355 4.3902 -3.0531 1.9976 -4.4435 3.0972 -0.2714 -7.9832 -8.0045 8.8277 8.8476 -6.0856 -6.0792 7.9682 7.9721 -7.4104 7.0722 -2.8306 3.6149 -6.3119 5.2144 -2.4482 1.0326 -4.9088 2.9474 -0.5552 1.311 0.8196 0.5692 0.7798 1.8297 -1.3082 -1.4973 -0.6648 1.888 -0.0148 0.624 -0.0167 2.7492 -1.4303 -0.5725 0.528 -0.4606 -0.3301 -1.6087 0.2052 -1.8326 1.9096 -2.8687 1.5745 -2.9808 2.4328 -0.3236 2.0639 2.0667 0.1671 0.175 3.3817 3.3991 -1.9785 -1.9953 -0.2586 1.7911 0.5353 -1.4092 -1.9687 2.6152 -3.772 2.0585 -3.9622 3.5087 -2.3779 -1.6576 -0.0035 0.0017 0.0013 -0.0004 0.0008 -0.0014 -0.0019 0.0088 0.0095 0.0005 0.0006 -0.004 -0.0024 0.0007 0 -0.001 -0.0011 -0.0016 -0.0024 0.0017 -0.0002 -0.0005 -0.0026 0.0011 -0.0015 -0.0023 0.9086 -0.8759 0.9093 -0.8752 -0.8975 0.8764 -0.8953 0.8785 0.0047 0.0035 -0.0015 -0.0008 0.0028 0.0005 -0.0006 -0.0034 0.0019 -0.0017 -0.0009 -0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000538D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.3438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266458896197979372 100830 39 18410012105072869001 10165383 225 18339923720024223337 10299344 5 18040716970145962590 10319926 262 18340757234486930906 10580692 12 18410856572756995018 10666366 153 18131361778619131758 10670039 82 18409722964059076233 10674148 151 18186800275920129864 10951579 204 18055655931527831068 11315181 36 17489871557251123931 11408170 132 18336274513909377020 11524674 6 17275105063183801614 11719270 70 17988926665590727222 12107183 9 18191296096665966739 13533116 47 13901647207877530364 13885169 127 18411418418729747870 14251752 14 18411981360130034632 14257110 125 18409448073457043437 14428016 86 18411419476283485981 14856354 85 15574722395907621019 14933364 13 18408604772853547940 15021287 119 17530689822515248557 15142383 8 18342737412880858108 15152005 290 18338233740550955549 15183329 4 18187355537011997010 15419008 42 17987524723080823879 15419008 91 18130774686417714792 15461852 350 17203604921609045421 15778101 99 18410293610483031275 15890870 6 18337951178915889933 17093844 174 18412824711518991235 17844677 252 18337960120092736017 19611394 137 17969799651871674723 21130935 74 18411697729781861714 21150785 3 12031783665051577606 21236236 1 18411698829377391599 21267235 1 18335706099623171010 21315763 129 18340206409463536575 21315763 28 18339079393076329887 21365058 27 14996286907150261992 21774942 28 17346046545592755473 23522609 53 17750536068856707220 23559900 14 18343015622780266080 23569943 247 16806706422618748690 249057 3 18410293605534170125 2838139 119 18343016697282031053 3004659 81 18261671562925845256 3103668 31 18042682798126740892 335352 9 18410855460196928852 350125 39 18408321073411033548 4073 2 18041846232975509122 4098825 35 18334012830832422692 4144715 1 18118125994238846656 4214541 1 18410574028639148807 4339292 15 16271348826130625255 5104073 3 18188764067099237889 531348 171 18272368719916338903 559249 180 18412544331701132767 58260988 114 15937269931613140867 59755656 215 18341616971392139206 59755656 520 18261107470326792607 6086070 43 16558455470194819667 6126387 218 18413384342195604080 6299153 45 18337111163750580640 6327066 14 18336260130074127053 6328613 192 18261116309090179500 7226269 152 18202284684804173441 9831232 110 18272663325109182022 99344 41 18412261723222580966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.31 24.14 2.93 0.59 16.62 0.25 0 -3.9 -0.04 -4.73 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.193 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 14 11 4 6 10 1 12 5 9 13 3 15 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.41 11 0.41 12 0.25 13 0.25 14 0.09 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.12 2 -0.82 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.69 3 -0.82 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.7 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.37 5 -0.7 6 -0.55 7 -0.55 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 donor 1 3 donor 1 6 donor 1 7 donor 3 2 4 10 cation 3 3 5 11 cation 5 2 4 8 10 12 rings 5 3 5 9 11 13 rings 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings 26 0 0 0 0 0 0 0 1 2