8455 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 8 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 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 13 43 4 6 9 10 5 7 11 12 8 13 8 14 16 18 19 17 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 15 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2.4023 2.2697 -2.7016 1.0564 -1.3067 3.2009 -2.9016 -0.2069 3.1403 1.9914 -2.8249 -3.8667 1.176 -1.2311 0.0323 2.5169 -2.7466 4.0597 3.6357 -3.9027 -2.2007 -0.3359 3.5852 2.5429 3.9754 2.9286 1.4633 1.3965 -2.118 -2.6454 -3.8284 -4.8335 -3.8353 -3.877 -2.0835 0.1117 3.2325 2.1479 1.6797 -2.9034 -3.4813 -1.7459 2.2878 2.0462 -0.6263 -0.1991 0.1914 0.4088 -0.8198 -1.4996 -0.3602 0.084 -2.0535 -0.5702 0.7734 1.493 1.6911 2.2429 -1.4704 -1.3319 -1.4445 0.1293 -1.906 -2.2784 -1.3668 1.0232 0.3035 -0.5555 -2.5926 -1.9952 -2.6729 -1.3505 0.3021 -0.9481 0.288 1.6602 1.109 2.3171 3.2579 -1.5715 -2.4719 -0.8683 -2.2957 -0.6318 -0.9831 2.9507 0.463 -0.5359 -0.4067 -0.2393 -0.1705 0.7227 0.4313 -0.4524 -1.6251 -1.1206 -1.906 -0.1024 0.2479 0.3096 0.5224 1.9217 1.9402 0.4415 1.0519 0.2343 0.1056 -0.8256 -1.2866 -2.5182 -1.9365 -1.305 -2.0801 -0.4413 -2.2079 -2.5461 -2.1356 -0.2848 -0.7472 0.94 0.539 0.9028 2.7445 1.6849 2.2864 2.4361 2.3471 2.2107 0.8014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000210700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.6422 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18409726227622252569 11471102 22 18272092720431508570 11543360 7 16588314928886847974 11578080 2 17606094227354435636 12077114 3 11311504519718349411 12202030 40 17822852099624116555 12553582 1 18343587325977399767 12596599 1 17203618102621317599 12707595 3 18411985770982371622 13140716 1 18342738494463907513 13296908 3 18337674217052215977 13760787 19 17894641347983671727 14022347 108 18122644767980515613 14115302 16 17749673982614436059 14178342 30 17916295039770935322 15375358 24 18343010073761672993 15375462 189 18187373124892518579 15635459 17 18338244850581310835 16752209 62 18124031235163894477 16945 1 18273498957180292604 18186145 218 17821729412025744319 18981168 100 11167946852773012721 19049666 15 18187921824450296241 20645476 183 17538023371545602684 20645477 70 18341606066385635807 22721475 48 18410859841131953917 232386 152 18263354790178260850 2334 1 18271241728633888285 23419403 2 16530102531637823592 23559900 14 18127127477345914078 2748010 2 18342172301757449453 5902787 121 18408316696417222995 7364860 26 17988640843632254848 74978 22 18412261765976354055 81228 2 18053666880084331936 8809292 202 18334298647619714219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 343.98 6.09 2.16 1.63 1.48 0.56 -0.07 -1.76 0.21 -0.45 -0.62 -0.12 -0.82 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 699.928 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 61 73 65 50 13 78 32 7 76 49 22 79 70 62 51 19 66 31 41 53 59 37 25 34 56 69 74 67 27 72 68 29 2 18 39 48 33 36 60 38 54 75 3 58 16 23 46 57 30 77 43 64 63 44 9 28 26 42 45 35 55 8 40 11 47 24 14 71 52 10 21 20 6 17 12 15 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.53 13 0.08 14 -0.15 15 -0.15 2 0.14 22 0.15 3 0.14 35 0.15 36 0.15 4 -0.14 43 0.45 5 -0.14 8 -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 1 donor 1 16 hydrophobe 1 17 hydrophobe 3 2 9 10 hydrophobe 3 3 11 12 hydrophobe 6 4 5 8 13 14 15 rings 17 0 0 0 0 0 0 0 1 3