70362406 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 35 36 37 38 8 8 8 8 8 6 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 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 20 20 21 22 22 22 7 8 18 22 10 19 38 18 9 10 12 15 18 23 9 13 24 11 16 17 14 25 14 26 30 27 28 29 19 31 20 32 21 21 33 34 35 36 37 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 7 1 15 18 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 35 36 37 38 2.7529 2.7979 -2.9477 -2.5235 2.7801 -0.7154 2.7938 1.6721 0.3834 -2.0592 -2.4327 -0.5253 1.8622 0.7635 4.0569 -2.3023 -2.912 2.7807 -2.651 -3.2609 -3.1302 2.8165 1.921 0.2521 -1.3689 2.8638 4.1339 4.0808 4.9496 0.9116 -1.9329 -3.0158 -3.6336 -3.4032 2.8303 1.9167 3.717 -2.1773 -0.8659 2.6799 -2.3501 2.4687 1.4068 -2.053 0.3374 -1.6862 -1.2186 -1.5655 -0.1261 -3.3554 -2.9886 -3.8232 0.3249 0.5068 0.5847 1.5094 1.8506 1.9285 2.5615 3.8736 0.4337 -0.2096 -4.0193 -3.3578 1.2161 -0.5599 0.2806 -4.8368 -0.0476 0.1026 2.4821 3.6085 4.7301 3.9313 3.903 1.83 -0.2877 0.2063 -0.7698 2.3176 -1.7165 -0.1382 0.4636 -0.0865 -0.3434 -0.406 -0.2603 0.3239 0.3758 0.5807 1.3067 0.9759 -1.3607 -0.4965 1.1117 -1.2249 0.0112 -0.5831 1.1232 -0.7257 0.4944 0.5784 1.9373 1.9519 0.6723 0.9417 1.8354 -2.3292 -2.0817 0.1106 0.0962 -1.203 -1.2039 2.9644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431A52600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.7446 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.454 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17688874554700737124 11370993 70 18337936965771406852 11578080 2 15101205296450199667 11582403 64 16374062865275730135 11640471 11 17771901636978218243 11725454 13 16662866078369191957 12156800 1 15230670032744924052 12403259 327 16009032713882894697 12403260 363 18265313166427105206 12539773 59 17774143609970670701 12788726 201 18053385688596028889 128993 33 18269296636602988753 13122387 1 18411420635007232404 13134695 92 17468759585125372959 13583140 156 17753341876776021299 14123250 116 18271821162692812825 14466204 15 18336249164568725282 14787075 74 18124024900372353103 14790565 3 18122351435284876969 15003188 8 18121197819390006296 17980427 23 17125611957419676946 18219364 16 18188491255314285781 19930381 70 18335696092824326557 20510252 161 18122907791735641639 20567600 299 17476345111492468533 20621476 13 18046617911049105629 20715895 44 18116686652388495719 21665062 11 17762346816197462851 22749437 52 18340196466524802720 23558518 356 18411699885212093111 350125 39 18408895043818175567 352729 6 18119524586141989906 469060 322 17033893330482536552 474 4 18338231540519338865 5048184 11 18410020935208982252 6328613 192 18410289217142976864 9981440 41 18337935887745458146 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.4 6.75 5.1 1.34 0.13 0.47 -0.34 -5.05 -0.22 2.23 -0.07 -0.66 -0.9 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.461 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 35 61 69 33 41 49 22 7 68 54 46 39 23 13 48 51 25 44 79 8 78 36 38 27 75 32 40 67 14 5 59 65 72 70 60 6 15 19 53 63 55 82 58 47 71 29 12 76 21 45 31 18 28 17 30 56 66 2 34 77 42 4 37 11 24 10 81 3 50 73 43 16 57 64 52 9 20 62 74 80 26 83 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.4 11 0.09 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.66 19 0.08 2 -0.43 20 -0.15 21 -0.15 22 0.28 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.45 4 -0.53 5 -0.57 6 0.09 7 0.34 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 11 16 17 19 20 21 rings 6 6 8 9 12 13 14 rings 22 1 0 1 0 0 0 0 1 3