78165 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 16 8 8 8 8 7 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 3 4 5 12 10 11 25 7 8 9 10 15 16 11 17 18 12 13 14 19 20 21 22 23 24 1 2 2 1 1 1 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 -2.9458 3.7833 -3.6812 -3.0312 -3.3816 1.0648 1.4528 2.0215 -0.2936 2.8773 3.4329 -1.2992 -0.3692 -0.5497 1.3919 0.8217 1.7709 1.9898 2.9561 3.1898 4.1535 3.5305 -1.2687 -1.1469 -3.5164 0.0503 -0.3649 -1.2835 0.0339 1.1989 0.2862 -1.038 1.3015 0.6241 -1.3632 0.9212 -0.3666 0.6636 1.6261 -1.0643 -1.8353 2.2814 1.3841 -1.4433 -2.3222 1.6443 0.9189 -0.3951 -1.3761 -2.1145 -0.0616 -0.2604 0.5222 -1.5106 0.7115 0.2759 -0.2296 -0.1862 -0.1436 0.2108 0.2522 0.4193 -1.2383 0.2239 -1.3253 0.1717 0.2361 -1.2805 1.3019 -0.2148 -0.143 1.3446 1.5133 0.0275 0.0177 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001315500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.8773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.574 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410855464813532308 11062470 55 18272089378983810560 12932764 1 17312817160990895977 13296908 3 18334296469876187755 14144814 61 18412545400925982336 14251717 144 18412538812689003214 14325111 11 18411702096992890033 18186145 218 18187365398140701690 190213 19 18412260644604858817 1986462 14 17894348878212384639 200 152 18271517693805556567 20201158 50 18334575724465673634 20279233 1 17748819713787975759 20281475 54 18261676982594577282 20645477 70 18339354171898592855 20871998 22 17983016653136562126 22485316 2 18186799166869273971 23402539 116 16660635263570626486 23402655 69 18341891861778043452 3248919 1 18410847768042227353 581208 293 18411694409507793304 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 222.35 7.41 1.36 0.83 1.86 0.09 -0.18 0.33 0.14 -0.47 0.12 0.59 -0.02 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 421.111 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 138.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 5 9 2 8 4 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 1.38 10 0.28 11 0.28 12 0.11 2 -0.56 25 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.81 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 4 1 3 4 5 anion 6 2 6 7 8 10 11 rings 12 0 0 0 0 0 0 0 1 1