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-0.2852 -0.4766 2.3705 -1.0199 -1.1985 -1.4762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BB6DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.3056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17771072584137472121 10462674 369 17900576602531074758 10838868 158 18115882969539778378 11285246 1 17968387800582549090 11315621 136 18411418385166568756 11409948 41 17769633611649489367 117089 54 18343026575137385678 11828532 37 17969788677761741547 12107183 9 17987812791492112857 12202916 173 17685472643970474627 12645989 146 18272652354755548534 13402501 40 18265042716636335025 1361 87 18339923714689636670 14251757 5 18262524671552472946 14279260 333 17835518224859461814 14659021 117 18337389319071187752 14866123 147 18270124488130168529 14910302 57 18334005077873076333 14950920 106 17418095416561978897 15351339 4 18044930173670183419 15361156 5 18411703183698763789 17909252 39 18341900705785248768 19311894 1 17980763735887360698 19315958 150 18341049722604320209 20775530 9 18334575767525966911 21196832 93 18339371786429821102 221490 88 18342735192145811344 22393880 68 18189606160041618396 23379529 103 18409169938888813704 23428019 142 18046907078549587630 23466295 7 18335996297999895089 23559900 14 18335137639315977077 23572383 38 18264761228690436811 25025965 108 16982060797856794014 395649 100 18052264999651224598 404807 14 18341619200881670411 4073 2 18341610366044083560 437795 96 18267017452321028106 4394409 98 16817963007793740212 4403749 210 17261010638244038168 4435113 14 17825682311205262027 4461854 278 17039803226956727394 4573279 150 17900016904310619899 463206 1 18053390898998014056 474144 1 17173479178954952091 484989 97 18342464730139954894 49967989 163 18121521076494998598 508706 21 18260829271956727519 5365585 94 18410857642108724263 54324442 115 18338804415942831966 613672 6 18190730028692355833 6376802 90 18192130617665933244 6431902 208 18128810859681096990 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.68 13.77 6.44 1.54 7.42 0.57 0.13 13.08 3.55 0 -1.39 -0.74 -0.14 5.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.513 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 7 50 75 67 43 81 64 76 57 10 47 77 73 83 49 46 87 65 24 74 14 60 78 59 85 68 56 89 80 11 82 40 12 18 51 30 53 31 38 23 16 13 70 44 61 25 52 48 69 6 32 58 34 9 84 35 42 19 29 28 15 54 66 36 72 8 86 63 22 2 45 5 71 37 55 21 62 41 33 39 27 4 88 26 20 79 17 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 0.37 12 0.37 13 0.1 14 0.71 15 -0.15 16 -0.15 17 -0.05 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.05 22 0.63 23 0.33 24 0.18 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.84 50 0.5 51 0.15 52 0.15 53 0.15 6 -0.73 7 -0.57 8 0.3 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 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 3 3 4 22 anion 5 1 7 17 21 23 rings 6 13 15 16 18 19 20 rings 6 25 26 27 28 29 30 rings 6 5 8 9 10 11 12 rings 30 1 1 0 0 0 0 0 1 2