57393940 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 17 9 8 8 8 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 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 17 17 18 18 19 14 6 10 11 29 11 7 11 20 8 9 12 21 13 22 14 15 16 23 16 24 17 18 25 26 19 27 19 28 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 6 3 7 11 20 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 25 26 27 28 29 5.4116 2.3893 0.1141 -1.9251 -0.7124 -0.8224 -2.0292 -2.7388 -2.4482 1.348 -1.1367 -3.8673 -3.5766 2.4912 1.4614 -4.2862 3.748 2.7181 3.8614 -0.3605 -2.4237 -1.9209 -4.4199 -3.9048 0.5817 -5.1653 4.6298 2.7916 -2.1074 -1.6453 1.9996 0.5035 2.3328 3.0066 0.6241 -0.2055 -0.7859 -0.4009 0.0041 2.1036 -1.5619 -1.1768 0.7715 -1.2735 -1.7574 0.2613 -1.7838 -1.0162 0.2966 -0.6421 0.0499 -2.0138 -1.3268 -1.8882 -2.361 0.8709 -2.7818 3.2888 0.6777 -1.1239 -0.6939 1.6583 -0.1334 0.374 0.0913 1.1427 -1.2245 -0.3747 0.5758 0.8781 -1.4893 -0.5974 0.1735 -0.4379 -0.2718 0.4991 0.2764 1.3171 2.1728 -2.0609 1.6966 -2.5137 0.3429 -0.644 -0.451 0.9234 1.7817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BC31400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18114177549331572341 11132069 177 17132119043457973967 11578080 2 17774140401762067153 11806522 49 18334292063820107614 12553582 1 18129950086597340607 13140716 1 18340772533662060056 13544653 18 18335420205261970535 13583140 156 16485826031864283458 13911987 19 17537737863690184012 14178342 30 18196937665147672522 14251764 38 7852126513318745150 15099037 8 18336265656610009000 15375462 189 18269280230239290263 17349148 13 18113615673336142210 18186145 218 16877937256873803415 18222031 100 17632013173558033047 19050596 39 18412549782008889194 192875 21 18333728018412467242 193927 3 18408893914590053326 200 152 18408036320910065406 20361792 2 18201715210763585815 20645477 70 18040712618932901510 20671657 53 18040434403746282334 20871999 31 10665242461431475320 221490 88 17895201072775681242 22646028 28 18410855464502705182 23402539 116 18412822477867075498 23526113 38 17751079322042025395 23557571 272 17703226205000008976 23559900 14 18113608019482562516 23598288 3 18271528606842806069 25147074 1 18336845116666155740 26918003 58 18261108573685131171 312423 11 18337686251809133404 5104073 3 18198050392954503466 602551 16 16415194641398304630 7097593 13 18050013198913762282 7471813 234 18270669969691785788 81228 2 18270690744838993009 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368 9.04 2.54 1.21 5.21 1.72 0.01 -6.54 0.34 -0.55 0.44 -0.94 0.1 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.253 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 92 55 63 11 71 62 100 81 57 53 84 26 108 93 98 83 67 49 54 38 80 73 78 72 99 68 70 90 41 85 19 59 79 86 64 31 75 30 12 104 97 66 77 42 102 76 82 56 107 106 61 47 94 9 89 24 21 34 43 35 13 46 87 60 39 27 29 4 103 101 95 88 96 45 28 33 10 18 22 8 25 36 91 15 40 52 51 17 65 16 3 69 5 32 44 48 105 6 37 74 23 50 14 7 58 20 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.08 11 0.66 12 -0.15 13 -0.15 14 0.19 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.19 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.36 4 -0.65 5 -0.57 6 0.48 7 -0.14 8 -0.15 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 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 11 anion 6 10 14 15 17 18 19 rings 6 7 8 9 12 13 16 rings 19 1 0 1 0 0 0 0 1 1