1549520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 3 3 6 5 7 8 6 13 11 9 14 10 15 12 16 12 17 18 19 20 21 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 4 13 6 3 11 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 3.0494 3.7508 2.8784 -0.8478 0.5801 1.5484 -1.5364 -1.5284 -2.9055 -2.8975 1.4948 -3.5861 0.7967 -1.0201 -1.0059 -3.4418 -3.4276 1.871 2.0779 0.4686 -4.6522 1.2256 -0.7144 0.132 0.2018 0.3728 -0.1829 1.0762 -0.8386 0.9099 -1.0049 -1.0467 -0.1307 0.9813 1.892 -1.5286 1.5906 -1.8151 -2.0534 -0.6168 -1.1599 -0.2602 0.7082 -0.0635 0.1589 0.2794 0.496 -0.2582 -0.5613 0.9118 -0.77 0.7032 -1.4668 -0.1378 1.3722 -1.0614 1.5701 -1.4248 1.1953 -1.2553 -2.2888 -1.8316 -0.3003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017A4D000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17989487437457171480 10608611 8 18408598162772688100 11062470 55 18272651251148366905 124424 183 18335977584816752290 12716758 59 18113337479455638451 12932764 1 18334861614563191682 13024252 1 15936412243454232449 13296908 3 18408888446753242002 14144814 61 15068339012277805328 14325111 11 18113897152095857144 15219456 202 18412261752738154264 15775835 57 17023181578961783013 16945 1 17749399161000807881 18175812 5 18411417332213688036 18186145 218 18335983073484471001 19422 9 15051739689507139556 200 152 17346591954951817773 20201158 50 18342460317953235199 20279233 1 18413393120396866583 204376 136 17559946787938275768 20645464 45 18410577271265649811 20645476 183 16081088195166152603 20645477 70 17631732643336997167 20653085 51 13118282616042563767 21061003 4 18059863882379432697 23402539 116 18261098665390407661 23557571 272 18334582334520530181 23559900 14 18187077335364530632 3248919 1 17988931049976271891 369184 2 18408885131302162153 57812782 119 18408600353432368698 581208 293 17418375787769147510 6333449 129 18261109664901879085 74978 22 14490486312655475850 77492 1 15554448500343650065 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 230.23 6.18 1.18 1.05 1.98 0.05 -0.28 -0.18 0.05 -0.47 0.02 0.36 -0.12 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 478.083 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.52 10 -0.15 11 0.14 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.52 21 0.15 3 0.84 4 0.03 5 -0.18 6 0.07 7 -0.15 8 -0.15 9 -0.15 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 4 1 1 acceptor 1 1 anion 1 2 acceptor 6 4 7 8 9 10 12 rings 12 0 0 0 1 1 0 0 1 1