2176608 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 8 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 10 11 12 14 18 19 8 9 12 18 19 20 16 19 37 10 26 27 11 28 29 30 31 32 33 13 15 34 15 17 35 17 18 36 21 22 23 38 24 39 25 40 25 41 42 1 1 1 1 2 2 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 2 1 1 2 1 1 1 2 1 2 1 1 1 1 16 7 18 17 36 14 2 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 -4.7382 -1.8044 0.2544 4.3793 -3.6519 2.5462 2.1773 -5.044 -3.1085 -5.1886 -3.3519 -3.0967 -3.6108 -1.4892 -2.5666 0.9607 -0.2087 1.1658 3.1889 3.2132 2.6852 4.3952 3.3346 5.0445 4.5141 -5.6936 -5.3642 -2.0335 -3.6146 -4.6235 -6.2404 -3.0494 -2.7685 -4.6098 -2.6048 -0.1846 2.3277 1.7846 4.821 2.9252 5.9595 5.0197 2.9756 -1.0165 0.0378 -2.0395 0.414 -0.5608 -2.7611 0.6977 1.2936 2.1779 2.7487 -0.8184 -1.9484 -2.2886 -2.9037 -2.2038 -2.8406 -0.7483 -1.7893 0.6984 1.6834 0.949 2.9103 2.176 3.1566 0.4339 0.1184 1.145 1.0691 2.4455 2.4204 3.4092 3.028 -2.0866 -3.9139 -3.9209 -3.7472 1.5166 0.2217 3.6719 2.3709 4.112 0.5298 0.2396 -0.2747 0.4495 0.135 0.0351 0.3722 -0.2357 1.1747 -0.5666 0.7863 -0.1285 -0.7192 -0.1202 -0.714 0.1387 0.114 -0.0823 0.3129 -0.1047 -0.9435 0.5972 -1.0795 0.4611 -0.3773 0.6076 -1.1083 1.3238 2.1214 -1.4676 -0.7483 1.6051 -0.0994 -1.1071 -1.0977 0.2548 0.5501 -1.5265 1.2816 -1.7369 1.0128 -0.483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021366000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.785 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18193006026505287772 10937287 8 18411140225429869683 1100329 8 18338797793540169634 12107183 9 18335970979468625722 12788726 201 17687762944018356148 12978246 48 18337114569887064585 13140716 1 18335139756613930906 13583140 156 17823147718091871683 13617811 41 18339629123653891809 13965767 371 18040711442090464908 14117953 113 17979354162112680629 14251764 38 18410858771547960000 14251764 75 18342187635234074505 14466204 15 18268142248880068920 14739800 52 18127393752486255144 14767858 380 18271227414472742397 14848178 96 18411135827035387456 14932702 115 18060137669375551889 15475509 8 18054803788815436574 17810953 82 18337112267531249813 17834072 32 18411421674604913693 20567600 9 18262530272854089028 20715895 44 18267298721281421561 20739085 24 18040436577532445110 21033648 144 18260821584186385599 21033648 29 16660919977205853839 21033650 10 18050591795833794436 21049683 271 17904755932723430383 21304253 13 18267015069357652642 21315764 268 18189330178602451109 21864079 5 18410295817426535747 22393880 68 18271252706865468860 23559900 14 18059574642466185190 245318 6 18114478845397828893 335352 9 18338515214836485534 338550 245 18335143094183321572 350125 39 18335983074112134172 38570 142 16735817816259082964 469060 322 17904223746923976683 474 4 18260546748939106626 5048184 11 18410862074557632929 5104073 3 18259701202975291547 6299153 45 18408878530533599120 6328613 192 18335712620205959206 6371009 1 18124299528996938577 7064713 232 18336539525469196556 7288768 16 17967816093354458283 7808743 9 18340766035127997737 9980921 221 18054823747708199308 9981440 41 18263643033812862818 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.07 11.92 4.59 0.89 0.66 0.41 0.02 10.09 -0.02 0.35 0.1 0.06 0.33 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.216 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 11 5 10 8 9 6 4 2 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.56 10 0.28 11 0.28 12 0.22 13 -0.15 14 0.09 15 -0.15 16 0.12 17 -0.11 18 0.62 19 0.69 2 -0.28 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.82 6 -0.24 7 -0.54 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 2 12 13 14 15 rings 5 6 7 16 18 19 rings 6 1 5 8 9 10 11 rings 6 20 21 22 23 24 25 rings 25 0 0 0 1 1 0 0 1 2