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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -3.8883 -3.1319 2.3109 7.8316 -2.4911 0.4825 -5.2929 -1.798 -1.5192 -2.6108 -3.4455 -0.4347 -0.0981 -3.4543 -3.1442 -3.9149 0.5842 1.7848 -2.1314 2.5534 1.9432 -5.9994 3.9356 -6.3817 4.9646 4.2159 -7.2701 6.2737 5.5251 6.5539 8.0473 -2.3964 -1.59 -1.9415 -4.2723 -0.3784 -0.119 -2.8595 -4.3282 -3.7157 -3.8544 0.1873 -2.6645 -1.4031 -1.6213 2.4462 -5.8518 -4.4264 -6.8946 -5.3702 -5.4772 -6.9049 4.7679 3.4251 -8.1812 -6.7521 -7.5648 7.0714 5.6721 9.1182 7.7976 7.5224 -2.2369 -1.0404 -0.4502 -1.1726 1.4664 0.696 -0.3673 0.8681 1.8198 -0.2623 0.5051 0.4546 1.4797 -1.0258 2.6405 -0.3798 1.815 0.2219 3.5811 0.599 1.355 -1.1553 0.1348 -2.5336 1.0614 -1.2313 -2.4667 0.622 -1.6709 -0.7441 -2.583 1.3624 2.8508 -0.9728 1.0244 -0.5887 1.0968 -1.2827 -0.4515 3.1832 2.3357 2.4134 4.4438 3.9882 3.1036 1.6429 0.2118 -2.704 -0.592 -1.2612 -3.1024 -3.0849 2.1306 -1.9674 -1.895 -2.0017 -3.4758 1.3485 -2.7454 -2.7441 -3.0405 -3.0599 -1.6705 1.5572 -2.1486 0.7747 0.341 -1.3143 1.0125 -1.8841 -0.7046 -1.2513 -0.2294 -2.4218 -0.3395 -2.2638 0.9089 0.8795 0.7607 -1.2634 1.5394 -0.0182 0.9146 1.9966 0.1909 1.4707 0.3593 0.2193 0.2365 0.5557 0.4156 0.5839 0.7925 -2.6605 -1.0734 -0.7438 -0.7315 -2.7475 -3.2519 -3.1462 -2.5881 0.1452 1.6866 1.5634 1.9568 0.8341 2.3808 1.8336 0.3932 -2.332 2.2805 2.887 1.2245 2.2603 0.3345 0.0952 0.4401 -0.6078 -0.0689 0.6848 0.4276 0.9547 -0.1708 1.6272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965D7300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.4516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.366 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17489310818826129768 10076449 9 11819576817834132545 10674148 151 16009020710256183941 12633257 1 17489593402305277217 12760667 363 18187931711776352107 12895836 83 9511465494519583697 13103583 49 17775002435530006887 13540713 4 17200815310243928413 13782708 43 17459462253284117514 14856354 85 18060416937044507684 14931854 50 13479124696620586409 15183329 4 8142085373498969326 15188451 53 18186803594911854483 15238133 3 14548746143740076321 15510800 12 18040156218915785978 17492 54 12396290487353949745 17780758 139 18411979122362610392 18335252 98 18187085083902361520 18643901 69 17167582678937287747 19438510 23 12535363289498778903 19784866 240 17458351866155374469 20105231 36 17988651766662588574 20775438 99 15435405699713219627 21033650 10 14707197795611914405 21307412 95 16805888511170749747 21637258 2 17968380143098841373 21756936 100 13254790231162077869 22393880 68 15140950777440378572 23522609 53 17845104041802013784 2838139 119 10952043442355042498 392239 28 18131347527242591798 4339292 15 17530955879139712530 437815 12 17531246210248848679 474113 269 18340761629235941711 5104073 3 17773609208363542200 5385378 56 15195298494993188452 563151 74 14692586411397048199 5718773 13 18261677081737885411 6009941 240 18264487286949622616 9896288 288 18128543665333735873 999808 66 18334295365985573563 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 19.01 2.92 2.01 19.05 0.38 -0.96 -19.08 9.51 -2.59 1.36 -2.49 -0.16 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1284.461 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 6 10 3 11 12 13 2 5 9 4 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.3 23 0.03 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.36 42 0.15 46 0.15 47 0.37 48 0.4 5 -0.81 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.47 7 -0.73 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 23 25 26 28 29 30 rings 6 6 13 17 18 20 21 rings 31 4 4 0 0 0 0 0 1 2