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-1.2504 -1.4334 2.9635 1.4414 -2.9656 0.5313 2.6287 -0.5234 -2.6257 -1.8767 -1.8662 -0.3482 -0.3481 0.3821 -0.6904 0.3772 -0.6857 -0.3473 -0.3701 0.4584 0.4515 1.7771 1.7716 -0.7604 -0.7645 -1.6665 0.4064 -1.6789 0.3913 1.6206 2.9253 2.2122 2.5886 2.6442 1.5479 -1.5237 -1.5226 -1.8972 -1.8913 -2.7149 -0.3707 -0.3751 -0.7441 -0.7437 -1.5073 -1.5016 0.5549 -0.129 0.5515 -0.1264 1.2463 -0.1355 1.2393 -0.1301 1.2235 0.5626 1.2194 0.5645 0.6783 -0.2289 -0.2233 0.6772 -2.3096 -2.2521 -1.4556 0.6965 1.3171 -0.2244 -2.3281 -2.2641 -1.4437 -0.2622 1.2834 0.6964 0.7811 2.5168 1.5106 2.8315 2.9691 3.895 1.45 2.3721 3.1464 3.5301 2.8396 2.0235 3.6068 2.8793 2.1888 0.8961 2.4942 1.0955 -1.8337 -1.8307 -3.4181 -3.4177 0.2204 0.2073 -2.7593 -2.7376 1.7562 -0.6327 1.7446 -0.6228 1.739 0.5994 1.7325 0.6032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00367F7800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 203.0755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.56 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18411134762200360359 11456790 92 18341061774414038601 12107183 9 18410574032396091783 12677640 9 18268143331117063855 13947930 73 17968390055371879170 14020679 6 18335700610749509734 14028597 1 18338235951223937786 14394314 77 18409161100125732422 14705955 166 17489021557585700840 14725015 67 18343301457893424953 15392192 29 18408602587585821414 17974551 9 18050287269097556687 19315092 285 16692453201797319686 24180151 46 18338234856023094995 24893992 56 18412550929772647565 3178227 256 18333458638127108565 57527306 92 18201152170109403517 57527452 28 18260271802270383852 6679774 75 17313397724632754498 9896288 288 18053099528364529408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 966.77 17.49 7.77 2.41 0.07 0.02 0.52 0.01 6.67 -0.05 2.53 -0.02 0 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2100.881 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 532 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 41 28 31 43 11 45 6 35 32 46 16 40 12 13 23 2 27 38 50 34 33 44 8 14 26 36 15 47 49 29 18 48 30 39 3 20 42 22 37 21 5 24 7 25 19 9 17 4 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.53 10 0.14 15 -0.14 16 -0.14 2 -0.53 27 -0.15 28 -0.15 29 -0.14 3 0.86 30 -0.14 31 0.29 32 -0.15 33 -0.15 34 -0.02 35 -0.02 36 0.08 37 0.08 38 0.29 39 0.29 4 0.86 40 0.29 41 0.29 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 49 -0.15 5 -0.71 6 -0.71 7 -0.71 8 -0.71 84 0.15 85 0.15 88 0.15 89 0.15 9 0.14 90 0.45 91 0.45 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 98 0.15 99 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 donor 1 2 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 10 19 20 hydrophobe 3 9 17 18 hydrophobe 4 13 21 22 23 hydrophobe 4 14 24 25 26 hydrophobe 5 3 5 6 38 39 rings 5 4 7 8 40 41 rings 6 15 27 29 32 34 36 rings 6 16 28 30 33 35 37 rings 6 38 39 42 43 46 47 rings 6 40 41 44 45 48 49 rings 49 0 0 0 0 0 0 0 1 5