9701 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 5 22 13 28 4 10 19 5 7 14 6 15 8 9 16 17 18 11 20 12 21 23 24 25 13 26 13 27 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 4 3 5 7 14 3 1 5 1 4 6 15 3 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 -1.4335 4.331 -3.4883 -2.0691 -1.2194 0.2699 -1.9147 0.985 0.8824 -3.9472 2.3573 2.2545 2.992 -1.8134 -1.4948 -0.9529 -1.9222 -2.6883 -3.6199 0.5035 0.3267 -1.677 -3.4934 -3.8881 -5.0176 2.9204 2.744 4.6797 -1.8578 0.3355 -0.125 0.1738 -0.4448 -0.2355 1.6934 0.3927 -0.6765 0.4943 0.5857 -0.4833 0.1476 -0.2661 -0.0451 1.9419 2.1858 2.1456 -1.1341 0.7395 -1.1787 -2.1715 0.0877 1.5857 0.2731 1.0788 -0.8288 0.7862 -0.4805 0.2232 0.4802 0.7091 -0.4237 -0.2505 0.7965 -1.255 0.9091 -0.7508 -1.0946 1.0695 0.0676 1.6798 -1.4038 1.2605 -0.1816 1.428 0.4187 -2.1645 1.695 0.4067 -1.6576 -0.757 -0.8452 -1.8826 1.9761 -0.5651 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000025E500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.5921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17022906748415322344 11031198 65 15410900660399764292 11062470 55 16515402954300614249 11471102 20 16805317795182648782 11471102 22 16370731417704694824 12138202 97 17346875658726548007 12251169 10 16805328803178495275 124424 183 17275386495574270022 13538477 17 18409163350498782379 13581323 91 18343864424271672166 13839132 238 17702392749168664809 14144814 61 18335143059385369409 14993402 34 18409727357135270093 15310529 11 13326856600176653625 15775835 57 18259985980755166533 16945 1 18272664457898495469 17844478 74 16415485943359901689 18186145 218 16558202500815559245 18534176 82 17632016445911785439 190213 19 18260552216442828898 200 152 17821723970740049411 20201158 50 16128660747062787382 20344682 1 16702301260799990997 20645477 70 16878493545185710866 21293036 1 14548737313608841036 23402539 116 17917703591691883573 23557571 272 17702104874817069286 305870 269 18197505021368287315 77492 1 18259984894181155639 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 6.38 1.2 1.16 0.29 0.03 -0.12 0.86 -0.8 -0.22 0.1 0.64 0.01 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 511.178 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 17 18 9 1 6 11 14 8 7 12 4 5 16 15 13 3 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.27 11 -0.15 12 -0.15 13 0.08 19 0.36 2 -0.53 20 0.15 21 0.15 22 0.4 26 0.15 27 0.15 28 0.45 3 -0.9 4 0.27 5 0.42 6 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 1 3 donor 6 6 8 9 11 12 13 rings 13 2 0 2 0 0 0 0 1 2