13314 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 17 8 8 7 7 6 6 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 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 12 12 13 13 14 14 15 15 15 16 17 18 19 19 20 20 21 21 22 16 18 10 33 11 8 11 15 9 10 8 9 13 14 12 11 23 18 19 16 24 17 25 26 27 28 17 29 20 21 30 22 31 22 32 34 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 10 3 6 11 23 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 30 31 32 33 34 -0.2505 -1.1401 1.9534 2.7801 2.3667 0.1302 0.4355 1.6921 -0.3599 1.5454 2.2696 -1.8074 -0.1506 2.29 3.2611 0.4788 1.6929 -2.2451 -2.7206 -3.6088 -4.0843 -4.5285 1.8687 -1.1014 3.2554 2.8148 4.2225 3.4448 2.1981 -2.3915 -3.9715 -4.8006 1.5119 -5.5904 4.6772 -1.4788 -2.6703 -2.7745 -0.5282 -1.5535 0.7448 0.7004 -0.4848 -1.572 -1.6995 -0.5066 1.9776 1.928 -0.5385 3.1741 3.1493 -0.9383 -0.0768 -0.9401 -0.0788 -0.5105 -0.6745 2.0239 1.9654 0.0192 -0.1022 -1.5606 4.0725 0.2494 -1.2735 0.2528 -3.4612 -0.5127 -0.6862 2.2717 -2.2216 0.2522 0.6892 -1.0782 -0.2652 0.3716 -0.5479 -1.4086 -0.0758 -0.1891 -0.6046 0.7192 1.8472 -0.2758 0.3966 1.0592 -1.1474 1.3523 -0.8542 0.3955 -1.9462 -1.1259 1.2179 2.6767 1.5596 2.1917 0.669 -2.1305 2.3213 -1.6001 -1.8679 0.6233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000340200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.0594 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.572 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17606964176852655417 108634 29 17834940984916025509 10906281 52 18408042896763731272 1100329 8 14730866342383198067 11578080 2 16553914392972870945 11582403 64 16167984896785035197 11640471 11 17559119984953134073 116883 192 18196369213067098453 12293681 25 16836840544348387014 12363563 72 18335421205789195811 12403259 327 17460012171378140305 12633257 1 17606666174625739937 12788726 201 17903097541641717662 13134695 92 18408314488951635053 13140716 1 18053094309620114048 13583140 156 17897432016407278323 13681431 1 18268171840492035989 13965767 371 17988909068518417154 14223421 5 17827929738815891043 14790565 3 18120094146039900732 14866123 147 16965751651439310467 14955137 171 18193849356150011544 15420108 30 17984968539066914152 16945 1 18339915008579884958 17357779 13 18128533752111100382 1813 80 17485962685729312742 19049666 15 18113610192947108313 20600515 1 17894906295989498548 20739085 24 18411706516609813328 21452121 99 17473551244235552758 21524375 3 17474959099797039205 21731228 192 17690570005635883321 21756936 100 16672189215171456316 22182313 1 17914596273680432950 23184049 59 18343011233307871433 23419403 2 17971442201082673948 23558518 356 17975681797760825268 23559900 14 17821731593990937198 2748010 2 17913194370236899478 3052486 1 17755020796255353357 3060560 45 18200317757133355604 31174 14 18189065355292808411 350125 39 17545886391539036901 35225 105 17325794490353800656 3729539 64 17758719824312880844 404807 78 17176044314747283109 4409770 3 16760034133735868454 474 4 18196935693852661641 484985 159 15296559998444322218 5283268 108 18338801104786089345 57527306 92 15831203450236774601 576247 118 18123219851206128590 5845 1 14318240467475348028 7364860 26 18270126832390800269 81228 2 17977392633194375221 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.79 5.81 4.16 1.69 6.24 4.66 -0.16 -1.54 -1.46 -3.87 1.06 -0.05 -1.29 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 933.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 5 8 7 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.59 11 0.57 12 0.09 13 -0.15 14 -0.15 15 0.3 16 0.18 17 -0.15 18 0.18 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 24 0.15 25 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 4 -0.57 5 -0.48 6 -0.7 7 0.09 8 0.12 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 6 12 18 19 20 21 22 rings 6 7 8 13 14 16 17 rings 7 5 6 7 8 9 10 11 rings 22 1 0 1 0 0 0 0 1 1