63338 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 17 17 8 7 7 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 2 3 4 4 4 5 5 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 15 16 8 6 8 10 6 11 9 8 11 12 14 22 23 15 16 13 17 24 18 28 25 26 27 19 20 18 29 30 21 31 21 32 33 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 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 1.4712 1.673 -0.236 0.2847 -1.4929 -0.2272 -2.0219 -0.5774 0.7061 1.6961 -2.4169 -2.9733 -3.7828 0.291 2.3313 2.4203 -4.3306 -4.7357 3.7009 3.7899 4.4302 0.6411 1.7488 -2.6784 1.0082 -0.6927 0.2519 -4.1136 -5.0718 -5.7929 4.2154 4.3731 5.4966 0.2693 -0.6611 -2.2331 0.0363 1.6067 1.3209 -0.7565 -1.0694 2.4742 -0.2172 0.5731 -1.7715 0.8791 3.6929 -0.1335 -0.5457 -1.4532 -0.1286 -0.3804 -0.7925 -0.7099 2.6828 2.2459 -2.8103 4.5052 4.0639 3.4801 1.9084 -2.2377 0.1203 -0.3204 -1.0506 -0.9021 -2.6755 2.7019 -0.2553 0.1018 0.2883 0.3 -0.0415 -0.0571 0.6075 0.005 0.106 -0.1976 0.0963 -0.1783 -1.2311 1.1478 -0.2049 -0.0592 -1.3251 1.0538 -0.1827 1.6815 0.3831 -0.3167 -0.021 0.1282 -1.2521 0.214 -0.3258 -0.0647 -2.2809 1.9341 -0.2559 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F76A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.3261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.4 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18333732416585812631 11578080 2 17533744253101366836 12236239 1 17967534545579489946 12553582 1 18409445869616503417 13009979 54 17825371991381009794 13140716 1 18341615979576453865 13583140 156 17626910164469591546 14115302 16 17968101957571467119 14787075 74 18114460167154633864 15375462 189 18040710342494298347 15536298 74 18199747106134851721 15848700 24 18201715167434091679 1601671 61 18340208467148718057 16752209 62 18336254666089528331 16945 1 18413108334337844289 17804303 29 18411418436458009419 19078846 21 18335415751565520441 19862831 5 17968101918927265518 200 152 17240482481353744986 20028762 73 17987517190505641807 20233049 118 18334012787265136125 20344682 1 17632861906372004828 20600515 1 18271517675908308232 20691752 17 17750222763745210481 20715895 44 17319562489119525205 20905425 154 17984426226325978942 21033648 29 17275090718287938139 21267235 1 18412552028720305643 21285901 2 17987810596088091116 22149856 69 16897935960767980049 2334 1 18124874822902301953 23366157 5 18044371870892241013 23402539 116 18272366451766866118 23557571 272 18059304136619404676 23559900 14 18201164243959000046 2748010 2 18267862981484360269 3286 77 18262231239834787695 335352 9 18412825777256287149 3411729 13 18125993000047185424 474 4 17169563024001490932 5104073 3 18198348545310161051 5902787 121 18411697729195746809 7364860 26 18056478589025174848 7495541 125 18114754844902737659 77492 1 17894918386686284002 81228 2 18056784047093809760 8863177 126 17898303951035945811 9709674 26 18123185972941928187 9981440 41 17178293270986020260 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.08 7.68 2.44 1.7 3.62 2.5 0.06 -3.26 0.54 0.62 -0.21 -2.01 -0.23 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 903.743 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 232.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.12 11 0.18 12 -0.15 13 -0.15 15 0.18 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.24 5 -0.63 6 0.45 7 0.09 8 0.54 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 14 hydrophobe 1 3 acceptor 6 10 15 16 19 20 21 rings 6 4 5 6 7 8 11 rings 6 7 11 12 13 17 18 rings 21 0 0 0 0 0 0 0 1 1