53301943 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 39 40 41 42 43 44 45 46 47 48 49 50 9 8 8 7 7 7 7 6 6 6 6 6 6 6 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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 12 13 13 13 14 15 15 16 16 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 28 29 29 29 30 30 30 31 27 17 29 18 30 8 12 13 6 11 14 19 28 9 15 11 16 11 12 14 32 19 33 34 20 17 35 18 36 18 23 21 22 24 37 25 38 26 39 27 40 27 41 31 42 31 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -7.6149 5.0776 4.2428 0.4685 -0.9408 -2.3681 1.3048 1.4543 1.0641 -1.3213 -0.3571 -0.8697 0.9009 -2.5819 2.8258 1.9883 3.7556 3.3384 1.5104 -3.8987 -4.9104 -4.1424 2.2357 -6.1659 -5.3978 2.7853 -6.4096 1.8542 5.8432 3.7333 2.5954 -1.5237 1.5877 0.0424 3.2136 1.6056 -4.7389 -3.4013 2.3765 -6.9536 -5.5919 3.3604 1.6775 6.8739 5.4513 5.8397 3.0666 3.266 4.5894 3.0146 1.0895 -0.8377 -3.2691 0.7427 -2.7791 -2.502 2.4651 -0.2478 -1.5041 -0.687 -1.7298 0.4688 2.0315 -1.3044 -0.0578 -2.5133 -1.0661 -2.2881 2.8742 -0.6787 -1.0055 0.2455 4.0036 -0.4084 0.8427 4.7619 0.5157 3.2274 -0.2729 -4.4901 4.3734 1.3043 1.9026 2.5844 0.8699 -3.4429 -1.7195 0.487 4.2973 -0.6616 1.5537 5.6542 2.881 -0.1553 0.712 -0.9341 -4.9934 -4.3394 -5.1547 4.9492 0.239 0.8471 -0.1936 0.9118 -0.6523 -0.7074 -0.9123 0.6473 0.1154 0.1791 -0.1417 0.6597 1.4456 -0.2135 0.8829 -0.1671 0.6026 0.0798 0.3597 -0.0949 -0.9978 0.9212 0.7038 -0.8846 1.0343 -0.3239 0.1314 -1.8844 -0.2148 -0.7269 -1.6454 0.8727 2.2913 1.8502 1.2933 -0.5725 -1.7991 1.675 1.7384 -1.588 1.8319 -0.0955 -2.8973 0.1306 -0.4884 -1.0871 -0.0183 -1.7061 -0.8833 -2.4625 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52B700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.166 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15522606279107109795 102385 1 18119813766042317994 10411042 1 18124314904869367666 10483366 6 18263375823272011028 10675989 125 18191590955072689724 10688039 33 18193558857230909462 10721379 63 18340219564927531588 10763959 59 18335693902617534069 10937287 8 17905328781431496548 11049842 53 18123178276276508504 11297750 10 17911226236277091722 11421498 54 13262672591488055591 11578080 2 16227477237570320704 11582403 64 15405806838093460264 12166972 35 18342738469200064123 12422481 6 17753299210154677784 13004483 165 18267015051713631234 13590594 115 18264774268327530033 14020679 6 17967814985036858899 140371 6 18412833481773702866 14068700 675 18201717332351362520 14117953 113 18410295852909985204 14790565 3 17834957847105328776 14955137 171 18338245851482640731 15064981 194 18272092743182906583 15081414 286 18411136896640402286 15163728 17 17827367892268437165 15210252 30 18408326605745453870 15439362 3 18191305090559865348 15475509 8 18201170853554894286 15664445 248 18341626919032243246 1601671 61 18413103953123309202 16087824 20 18196372520402984361 1813 80 18335419011266311066 18365409 1 17345174795996394838 20642791 178 18192991750059901496 20739085 24 18198638634968004083 21033648 144 18043516425418347733 21033650 10 15696903439384893811 21298829 104 18266457797087622504 21641784 216 18049744940073791262 23559900 14 18342167887053230867 24771293 8 18201140144828774672 24771750 20 18117852224676298700 249057 25 17988927765508088457 3103668 31 17760370989618314469 3178227 256 18337964411340539603 335352 9 18343579646496954382 350125 39 18411135823315524001 38695281 34 18050003591509835744 46194498 28 18187359943922775613 5081480 168 18259696813534403061 513532 50 17775010140965541268 57724786 102 18334012826695691365 9981440 41 17834106833383713163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.03 13.1 5.69 1.22 22.4 3.79 0.21 -1.41 0.33 -10.27 2.16 -0.22 0.89 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1337.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 13 18 19 14 5 22 17 9 15 1 20 12 6 21 10 7 11 3 16 8 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.19 10 0.03 11 0.35 12 -0.05 13 0.51 14 0.35 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.17 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.16 29 0.28 3 -0.36 30 0.28 31 -0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.45 50 0.15 6 -0.45 7 -0.62 8 0.1 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 5 6 10 11 14 rings 6 20 21 22 24 25 27 rings 6 4 8 9 10 11 12 rings 6 7 19 23 26 28 31 rings 6 8 9 15 16 17 18 rings 31 0 0 0 0 0 0 0 1 1