29979100 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 17 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 13 13 13 14 14 14 12 7 13 10 14 8 21 22 6 7 9 8 15 16 11 17 18 10 19 12 12 20 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 3.3289 -1.7176 2.7409 -4.157 -0.7483 -2.0924 -0.6193 -2.8564 0.3862 1.6496 0.644 1.7785 -1.494 3.157 -2.6738 -1.9872 -3.006 -2.275 0.2941 0.8046 -4.7213 -4.6576 -2.4744 -0.9106 -1.0555 4.0782 2.3934 3.3577 1.4395 1.7957 -1.4352 -1.8231 -0.3638 -0.9685 0.9932 -1.2089 -1.1716 -0.6225 1.5423 0.7344 3.1704 -2.082 -0.3173 -1.9177 -0.2678 -1.867 -2.2307 2.5896 -1.2075 -1.9181 3.6578 3.6699 3.2958 -2.6325 -2.7927 -1.3536 0.2787 -0.057 -0.3723 0.3919 -0.4337 -0.6721 -0.1375 0.6367 -0.5104 -0.291 0.0822 0.0055 0.2505 0.8285 -1.3384 -1.2145 1.1774 1.2929 -0.7393 0.3158 -0.1924 1.2745 0.2733 -0.5305 1.2465 0.6191 1.1604 1.6202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C971DC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.5062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18195526119492016268 11680611 10 18115576042143233344 12423570 1 10086771862012640567 13140716 1 18268707217124766648 13380535 76 17908419152345431237 14252887 29 18127991881973660119 14790565 3 17978523253492634153 161256 15 18271254901414253108 16945 1 18268981167250150780 193761 8 18340204098781869140 20511035 2 18057306311296627252 20645477 70 18339632417249996071 20871998 184 18129658591155908455 20871998 22 18338523035691810671 21501502 16 18410576141536471492 2334 1 18412541003201432444 23526113 38 18045751672586316591 23552423 10 18334858299217606860 23558518 356 18261680272339105080 25610 137 18337111275514779500 2748010 2 18342450405385033108 3071541 236 17977095760896844065 54173680 148 18194684769747938151 68250623 7 18336549317893923816 81228 2 18262250923611947713 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 273.26 5.48 2.94 0.79 0.96 1.64 -0.03 -2.95 -1.22 0.58 -0.49 0.01 -0.21 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 548.069 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 12 9 15 4 10 19 20 16 7 11 13 6 3 14 8 21 2 17 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 0.08 11 -0.15 12 0.18 13 0.28 14 0.28 19 0.15 2 -0.36 20 0.15 21 0.36 22 0.36 3 -0.36 4 -0.99 5 -0.14 6 0.14 7 0.08 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 5 7 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 1