3045392 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 17 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 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 17 6 7 12 4 5 6 22 7 8 23 9 11 24 25 26 27 28 10 29 30 10 13 14 15 16 31 32 33 17 34 18 35 19 36 20 37 18 38 21 39 21 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 3 4 6 5 22 2 1 4 3 8 7 23 2 1 5 3 9 11 24 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 -0.386 -2.8554 -0.635 -1.3037 0.3177 -1.824 -2.8099 -0.9527 -0.2129 -0.8273 1.7859 -4.1694 -0.0854 -1.2789 2.7827 2.1146 -0.5513 -1.1447 4.1226 3.4546 4.4586 -0.095 -1.0166 0.2979 -2.1452 -1.5639 -3.3257 -3.2663 -0.0037 -1.713 -4.9171 -4.1651 -4.4954 0.3826 -1.7406 2.5367 1.3713 -1.5068 4.9045 3.7168 5.5019 -4.7357 2.3532 1.6109 1.5865 0.4331 1.6827 1.6777 0.3927 -0.8713 -0.886 0.6607 2.2697 -2.0722 -2.0967 0.046 1.4816 -3.2706 -3.2832 0.2544 1.69 1.0765 2.5632 2.5027 0.346 0.6803 2.256 2.2547 0.6805 0.5651 0.291 2.7738 2.7788 1.2352 -2.0668 -2.1219 -0.5935 1.9894 -4.2108 -0.2223 2.3325 1.2395 1.2239 0.591 0.4051 -0.9912 0.7374 1.3818 -0.7051 -1.883 0.1623 -1.1021 0.3787 1.2119 0.8763 -1.6428 1.1295 -0.6951 0.3361 -0.9233 0.8029 -1.0217 -0.2728 0.5127 -1.5267 1.8349 1.6935 2.2782 -1.4802 -0.6557 -2.4023 -2.6678 0.5899 2.1819 1.3693 1.8583 -2.6265 1.9725 -1.2966 -1.3592 1.3868 -1.8572 -0.5265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E781000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.26 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.591 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18267586999153805174 10764073 3 14035978949303935316 107951 10 18339942432468660870 12532896 13 18341335521942515508 12553582 1 17761492891211310554 12592029 89 18193559965057918737 12788726 201 18197214960725539367 13134695 92 17188972857127110055 13140716 1 18267581308327387122 133893 2 17764300648613098253 13681431 1 17260466968429625061 14178342 30 18264474248166981336 14817 1 18052851265963120079 14955137 171 17482550785231821706 15309172 13 18335983060594625656 15906896 17 18341619268772374383 16752209 62 18267567152162541439 16945 1 17988072404567925341 17138139 8 17841111668094453447 17868525 174 17256258562538265475 17980427 23 16259518822948578481 1813 80 17120324810002616574 18785283 64 18046633308707256890 20645476 183 18412267233301345652 21041028 32 17545615907531336411 21120745 212 17760390063473123916 21524375 3 18271243811608591825 22956985 138 17900552168308959147 23419403 2 17337927756080653543 23557571 272 17908120420464691760 23558518 356 18126837416155137257 23598288 3 18125171665087472764 298252 57 16845006810444360413 3729539 64 17762650312104763422 394222 165 17557148298648554257 4340502 62 18198638644454906401 458136 41 18194411000137891521 4921388 177 18339369668725724188 576247 118 17692531534506286862 5845 1 10914902493614158380 59755656 520 18412266112567984964 6786 2 17981082710286615087 81228 2 18124299756213129545 81539 233 18196657285314074529 8272917 22 17978515235041491097 9981440 41 17273671313459308472 9999458 23 18122076298893795036 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.06 5.72 4.6 1.59 6.17 6.12 0.29 -4.97 -0.77 -4.59 -1.28 -0.61 0.11 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 931.682 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 6 7 3 4 2 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.14 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 5 0.29 6 0.27 7 0.27 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 cation 5 2 3 4 6 7 rings 6 11 15 16 19 20 21 rings 6 3 4 5 8 9 10 rings 6 9 10 13 14 17 18 rings 21 3 3 0 0 0 0 0 1 1