7697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 6 8 5 21 7 24 6 7 14 15 16 17 18 9 10 11 19 12 20 13 22 13 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 5 3 6 7 14 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 -5.0723 0.6065 3.3788 5.1426 2.8811 1.5286 3.8959 -0.7179 -1.1886 -1.5799 -2.5377 -2.9289 -3.408 2.7829 1.187 1.6291 4.0616 3.5774 -0.5518 -1.2108 3.4708 -2.8987 -3.5953 5.4108 0.6033 -0.6995 -1.0738 0.4536 -0.1336 0.3812 0.9958 -0.3956 0.8611 -1.3469 1.1705 -1.0374 0.2214 -0.6777 1.1386 0.8328 1.4975 1.7393 1.6185 -2.3282 -0.6158 2.1531 -1.787 -0.2089 -0.3525 0.3757 0.7559 -0.7421 -0.1989 0.2804 -0.3194 0.2057 0.5699 -0.3296 0.397 -0.5026 -0.1394 -1.1441 -0.4371 1.2748 0.6397 -1.056 1.0164 -0.6138 1.6089 0.6901 -0.9217 -0.0827 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E1100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.6913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.459 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18334855056169411525 13214271 11 17530687623755268739 13760787 19 18408038528523411378 14325111 11 18411136926673252010 14911166 2 18131066043860504085 14943859 89 18187082849833552299 14993402 34 18411980265103407997 15242433 33 18410011035324799342 15669948 3 18272643584389507782 15775835 57 18334014986309451516 18186145 218 18409721893873689300 187816 3 17632577145856017257 200 152 14549020970249544549 20279233 1 16487253279218377142 20645476 183 18335700589275127887 20645477 56 18410012143605696797 20645477 70 18336827485862426246 20871999 31 18270673290113131239 21119208 17 18341896302868965092 23048698 100 18040714736414620978 23402539 116 17988636389861640165 23402655 69 18409729547547680324 23559900 14 17988921210823602696 449060 50 13767925736935219702 474 4 17605279678074285628 58051976 100 18342173405479369335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 251.8 9.71 1.26 0.77 5.14 0.12 0 -2.02 2.23 -0.4 -0.02 0.18 0 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 501.963 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 149.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 35 2 40 9 38 10 24 3 20 39 32 17 7 13 6 28 27 12 37 22 4 21 15 8 23 31 14 33 5 30 19 26 25 11 36 18 29 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 19 0.15 2 -0.36 20 0.15 21 0.4 22 0.15 23 0.15 24 0.4 3 -0.68 4 -0.68 5 0.28 6 0.28 7 0.28 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 6 8 9 10 11 12 13 rings 13 1 0 1 0 0 0 0 1 1