5838 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 16 14 15 17 14 17 32 15 17 33 7 10 14 15 8 13 9 18 19 11 20 21 16 22 23 12 24 25 13 26 27 28 29 30 31 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 0.4276 0.512 3.4384 1.9136 1.9567 0.2651 -1.1445 -1.2998 -2.7089 0.2809 -3.7724 -3.6288 -2.206 0.8611 0.9077 1.6984 2.4989 -0.6035 -1.0617 -2.8445 -2.8285 -0.2178 -0.2116 -3.6782 -4.7729 -4.2166 -4.0477 -2.1245 2.2682 2.2481 1.6826 2.3072 2.3818 0.4921 0.6053 -1.9833 -0.7331 -0.676 0.6738 0.153 -1.3473 -1.8248 2.2081 -0.9699 0.5004 0.9765 0.1558 0.2178 2.7373 -1.1858 -1.8364 -1.7107 -1.7773 -2.8749 2.6036 2.6422 -1.0698 -1.3281 1.1127 0.6579 2.0557 2.3963 2.456 3.8323 -1.0923 -0.9932 2.4137 -2.3894 0.0046 1.1797 -1.1632 0.0118 -0.0202 0.0094 -0.352 0.0442 0.327 -0.067 -0.0704 1.3097 -1.2881 0.0433 0.0069 -0.6796 1.0168 -1.4401 -0.0623 0.9391 -0.8362 1.416 0.0599 0.6265 -1.0681 -0.1123 0.9132 -0.8601 0.0794 2.0451 -2.03 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016CE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.5085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 15769769126522950002 10863032 1 18341051907993087068 11471102 22 16200146552099466914 11578080 2 17315044750190628428 12423570 1 12998447191180568232 12592029 89 18196937897202767152 13134695 92 17489290967656235673 14817 1 12149315951939294680 16945 1 18267020548759540751 20233049 118 18043244639888337261 20511035 2 17703213139609189645 20600515 1 17988089880757976636 20645477 70 18264196088836756327 21069387 34 17916283040270679239 21452121 71 18337686255987971726 21501502 16 18200876309134983631 232386 152 18410298003638677823 23419403 2 18043221644643821892 23559900 14 18197775501951653582 2748010 2 18262786467421309741 528886 8 15864079732195427656 568465 68 17418089892965387399 7364860 26 18339360897701002233 74978 22 18410291437050140479 81228 2 17199136330070356041 81539 233 18048029958883587116 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 322.28 4.92 2.21 1.48 3.46 0.67 -0.02 -2.18 -0.07 -1.21 0.03 -0.73 0.15 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 681.336 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 177.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 12 0.14 13 -0.29 14 0.57 15 0.57 17 0.69 2 -0.57 28 0.15 3 -0.57 32 0.37 33 0.37 4 -0.49 5 -0.49 6 0.26 7 -0.28 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 14 15 17 rings 6 7 8 9 11 12 13 rings 17 0 0 0 0 0 0 0 1 5