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-1.7157 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EDB000000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.1488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.992 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17168146749797727147 10280341 67 18048032172000585596 10319926 262 13045946763784116153 10670039 82 18343023250916860392 11135609 187 18260823775110381509 11273773 42 18342183245798310629 11578080 2 16055778438543914381 12107183 9 18114451285584421810 12760667 363 11743844672234422406 13668630 136 14692567745342592029 14347329 18 18411421726566755448 14347332 77 11599734973285233954 14528608 73 18342449335859028911 14739800 52 18199728302646691786 14767858 380 18340192060515916551 14931854 50 18272084976848586661 15183329 4 17775287144790995568 15348495 7 13407085811476147684 15575132 122 18198901414965054637 15685185 35 18335147539332340437 17980427 23 17386005134645365110 1813 80 11887666316876730611 21033650 10 17845946138473872643 21049683 271 18338504319337710565 21298829 104 18187363208050844477 21315763 76 18113332011962530773 21365058 113 15123218975284403699 235170 7 16774075146646636279 23559900 14 18058432353132745185 249057 25 18269264673482772211 255183 451 17199923860724006471 270888 7 18186518821648355886 2748736 6 18260544532878517260 2838139 119 18272646853370920258 312425 54 12973598932809833996 312425 83 17630618812314766359 3472631 163 18260830431877199782 34797466 226 16773786039407597521 351380 3 11167939177692860447 3918712 181 18410565210966847528 393628 179 18200023075586578864 397830 11 15213312936099207232 4258327 124 17531256109747643671 439807 62 12895079534720627093 445580 182 13190342387133175152 445580 204 18341899584693737448 46194498 28 16486676069889157240 465052 167 10735870720433941455 497634 4 15841555180587165979 5104073 3 16878220956907604098 513202 73 11815902258341779331 543368 44 18408322181802532157 54583773 228 18410567359584366469 563151 74 15791723101286506208 56633871 153 8646771097167191537 6034566 193 18042145252481920061 6058803 2 17981875351672220411 6608658 132 18272081687156774205 7970288 3 11024108737496360860 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.58 18.51 3.44 1.68 10.77 0.94 -0.05 14.49 -9 -1.62 1.89 -0.43 0.75 -3.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1163.607 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 18 12 35 57 62 41 13 14 33 45 19 30 39 68 53 43 66 22 75 54 20 40 61 60 7 49 15 50 52 6 17 65 44 25 59 46 38 34 79 23 48 10 3 67 28 72 36 21 2 47 55 11 70 77 37 74 4 29 73 31 16 24 27 9 78 64 26 71 1 63 42 8 69 58 51 56 32 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.3 11 0.3 12 0.41 13 0.71 14 -0.24 15 0.1 16 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 0.37 25 0.08 26 -0.15 28 0.28 3 -0.84 37 0.15 38 0.27 39 0.15 4 -0.66 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 5 0.03 6 -0.62 7 -0.87 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 cation 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 5 5 14 16 17 18 rings 6 17 18 20 21 25 26 rings 6 3 4 8 9 10 11 rings 6 6 12 15 19 22 23 rings 28 0 0 0 0 0 0 0 1 2