62905598 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 29 30 31 32 33 34 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 15 17 17 19 19 20 21 21 21 18 20 10 17 12 17 16 9 16 26 18 19 9 11 13 22 23 11 12 24 14 14 25 27 16 18 28 29 30 31 20 21 32 33 34 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 29 30 31 32 33 34 -0.1911 -4.4299 3.339 4.0522 -1.609 -0.8524 -2.3395 1.4333 0.4827 2.78 1.902 3.1873 1.8496 2.7392 -3.1144 -1.7995 4.1435 -3.1815 -2.6991 -3.806 -1.8865 0.8137 0.4545 1.5899 1.4818 -1.0898 3.0623 -3.9141 -3.2784 3.8179 5.1904 -4.266 -1.8884 -2.2624 -2.9972 -0.4572 -1.3611 -1.159 2.7645 2.1311 -0.7805 1.6557 2.6565 -0.2878 0.6116 -0.1724 1.7736 0.8489 1.5891 2.2307 -1.9087 0.1187 -2.0205 -2.0452 -3.1907 2.9632 3.5644 0.5066 2.5864 1.6473 0.9361 2.1481 1.7236 -2.9375 -1.9253 -2.8898 -3.3137 -4.1148 -0.0458 -0.9115 1.204 -1.0891 -1.0565 1.0453 0.5743 0.3496 0.9172 0.5814 1.1506 -0.728 -0.9882 -1.5403 0.4326 0.0333 0.1394 0.1153 0.0835 -0.7388 0.4717 1.9162 0.3032 2.1842 -1.6097 1.9066 -2.5714 -0.0685 1.509 -0.0524 0.4636 -1.2322 1.559 0.0224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BFDCFE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.0366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 18188219800701784428 12363563 72 18060701706002904797 12553582 1 18340217378683247705 12596599 1 17632026337601341183 12633257 1 18201451250552894249 12788726 201 18129963212070560673 13122387 1 16897930458359575923 13583140 156 13541924372967385423 14251757 5 18337971025294789030 14863182 85 17185877740653770257 14916288 52 18340208617008291275 14931854 50 18408323306361608919 15635459 17 17908986856938477315 16752209 62 18335973173843212785 17093844 170 18125161524690993398 17859628 97 18193281797733397329 19930381 70 17907290310582013875 20291156 8 18409735100945597217 21634736 98 18260838124095035188 23559900 14 18268985552137921168 26353 1 17458901656218810309 3027735 51 18268701715614382991 338550 245 18264777549835238893 9709674 26 18197492029434939505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.32 8.12 3.87 1.22 0.29 0.52 -0.17 3.99 -1.72 1.34 0.38 -0.61 -0.28 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.909 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 80 32 15 89 100 55 35 66 83 19 61 67 56 120 25 123 34 13 73 121 117 40 78 85 17 93 122 16 1 18 96 99 54 47 69 31 39 75 101 11 114 112 108 38 104 21 77 51 45 63 6 22 81 49 64 42 28 14 86 79 58 24 103 65 110 105 33 62 48 118 27 113 9 59 82 76 37 94 70 52 60 97 88 74 23 84 43 72 20 53 46 102 109 8 106 2 95 29 41 124 92 107 7 98 26 87 57 4 36 10 116 91 5 68 111 50 44 115 119 30 71 90 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.29 10 0.08 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.24 16 0.57 17 0.56 18 0.2 19 0.05 2 -0.08 20 -0.11 21 0.47 24 0.15 25 0.15 26 0.37 27 0.15 3 -0.36 32 0.15 4 -0.36 5 -0.57 6 -0.73 7 -0.57 8 -0.14 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 7 18 19 20 rings 5 3 4 10 12 17 rings 6 8 10 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 5