70521488 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 44 45 46 17 7 7 6 6 6 6 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 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 7 18 19 12 5 6 8 12 7 24 25 9 10 26 27 13 14 11 15 16 28 20 29 30 21 31 22 32 17 33 17 34 35 36 37 38 39 40 41 42 43 44 23 45 23 46 1 1 1 1 3 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 4 5 6 8 12 3 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 44 45 46 5.7284 -3.2781 -0.3698 -0.1605 -1.0555 -0.6583 -2.5598 1.3472 -0.6154 -1.1548 -0.089 -0.2823 1.8699 2.1795 -1.0691 -1.6084 -1.5655 -3.5294 -4.537 0.591 3.225 3.5345 4.0572 -0.9151 -0.7201 -2.7082 -2.9611 -1.2126 -0.9306 0.6492 1.2591 1.8209 -1.0796 -1.9965 -1.9241 -2.5995 -4.1328 -4.0629 -4.3506 -5.0701 -5.1985 -0.1218 1.0986 1.3474 3.6196 4.1726 -0.7412 -2.0074 -1.4531 -0.4872 -1.4109 0.9718 -1.0841 -0.5531 1.626 1.6323 0.9391 -1.0234 -1.6955 0.5306 2.9406 2.947 3.6011 -3.2744 -1.4133 1.908 -1.7543 0.4719 -0.6706 -2.4503 -1.4144 -0.0701 -1.0961 1.1742 0.478 0.1673 -2.5651 1.4265 3.4843 3.4616 4.6229 -3.781 -3.1431 -3.9655 -0.5018 -2.0998 -1.1634 2.5639 1.3414 2.5212 -2.6519 1.3215 0.7125 1.0643 -3.1711 -0.7057 0.2023 -0.5607 0.1895 -0.3432 0.6704 -1.6845 1.8875 -2.0959 0.2629 -0.6234 0.7779 -1.5772 -0.346 0.3771 1.5144 2.8503 0.5884 -0.2979 0.308 -0.1262 1.2445 0.572 -0.8318 -2.6656 2.419 1.727 0.4818 -1.1209 1.7161 -2.4515 -0.262 0.102 -0.5287 1.0401 2.0936 2.1817 0.6768 3.3598 3.6398 2.3483 1.0575 -0.5272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434129000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 14759899513597202402 10863032 1 18044651997454429312 11578080 2 17843375605022109897 12714826 92 18342734113781439806 12788726 201 18187943775790665130 13004483 165 18260267460206459243 13132413 78 18265348368168519087 13134695 92 18196091269064675397 133893 2 17409344600868844388 13583140 156 18268695152941375370 14178342 30 18115296762417375090 14251757 17 14635721976268715555 14787075 74 17842267069942520417 14955137 171 17341844422440931159 15131766 46 15911903124401896106 16945 1 18338806623533961797 17980427 23 17774170144642407391 19765921 60 17479721724623174425 20600515 1 18198083519293529603 20691752 17 17766535212976161104 21330990 113 17129615442559696518 22149856 69 13459967558087570969 22182313 1 17845382038002265006 23419403 2 18201426026167988089 23598288 3 18199171915714871974 283562 15 18259981565793082938 3380486 145 17989490702022752327 350125 39 18335707156891773620 4340502 62 17765445244893045065 4409770 3 18261664884051350415 469060 322 18335149712896619768 497634 4 17894914010589753446 5104073 3 18262785261168555090 81228 2 17977986460189855515 9981440 41 17270859664342337986 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.24 6.93 3.74 2.2 7.24 1.64 -0.37 -5.33 2.73 -4.45 0.2 -0.81 0.45 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.114 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 26 9 28 19 30 18 24 14 16 7 15 22 3 25 8 29 21 11 10 2 4 27 17 13 20 23 12 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 0.14 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.81 21 -0.15 22 -0.15 23 0.18 28 0.15 3 -0.56 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.49 45 0.15 46 0.15 6 -0.14 7 0.27 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 cation 1 20 hydrophobe 1 3 acceptor 6 6 9 10 15 16 17 rings 6 8 13 14 21 22 23 rings 23 1 0 1 0 0 0 0 1 1