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PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11239998970933443927 10369192 42 13190342349375047609 10391435 84 18335976575499509498 10554248 39 13768193983492248520 10693767 8 18187640276717818938 10917259 69 17916583121937863569 10930396 42 12751235918566705167 11135609 201 9439402415555425333 11135609 99 18412825803057895390 11273773 46 18408603682902948403 11475781 23 13262686920306089106 117089 54 18045512056282810603 11763389 116 18131355172459427030 11809386 21 18342741762960419465 12633257 1 15769491027601874897 12760667 363 18272370889074627225 1361 4 18265338476474078266 13690498 29 17967532346551200373 13782708 43 18131351869886817416 14211702 104 18200603497202709534 14931854 50 18114172034899525595 14951699 99 10375870796737253554 15064986 266 18260556623855260849 15183329 4 18040151799467719674 15510800 12 18130517365635417926 15519825 34 14476664365447822885 15530120 55 17097507628707835071 15803439 3 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17775273972817318077 484985 159 18343027679708235345 5104073 3 17561369486574740640 5470011 282 18041284347899313388 5718773 13 18272647943775668230 59682541 52 15574986227163850938 6431902 208 18343304738593882518 6691757 9 17630335134463672545 7808743 9 8286198336328533545 7970288 3 18412825823889172827 96874 4 18412821365834646830 999808 66 18272938219114189374 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.97 22.83 3.48 1.43 12.57 0.94 -0.06 23 8.98 -0.3 -0.89 -1.47 -0.03 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1141.783 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 64 72 15 19 59 4 76 61 27 31 48 8 73 66 38 41 62 39 60 33 63 49 77 13 26 18 67 10 36 52 11 74 29 20 24 16 69 23 5 47 37 3 7 78 75 25 65 30 28 44 21 45 9 42 14 68 17 35 34 46 58 56 70 51 22 2 53 43 54 50 57 32 71 55 40 6 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.14 22 0.54 23 0.12 24 -0.15 25 0.16 26 -0.15 27 0.16 3 -0.73 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 0.44 7 -0.14 8 0.09 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 5 23 24 25 26 27 rings 6 7 15 16 17 18 19 rings 6 8 9 10 11 12 14 rings 27 0 0 0 0 0 0 0 1 4