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-1.5609 -1.6031 -0.1645 -0.0472 -1.522 1.1223 -0.3795 -0.2429 1.2074 -1.4047 0.1591 1.6939 -2.6008 3.2314 -1.2607 0.035 1.7809 -2.5242 2.1921 3.1918 1.6552 -2.2513 -2.0262 3.2968 0.7843 1.3998 1.5947 -0.8161 -2.2045 -2.0038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342B68300000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.6535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17833880175496840620 10764073 3 12977769294641100165 10930396 42 17190637488035615912 11045515 52 17472420954629871846 11582403 64 17677871557094743697 121448 382 18199185272698529380 12160290 23 17760397743206795778 12788726 201 17909814772125677910 13004483 165 17258503769428866562 13009979 54 17343499999374149763 13134695 92 17905335022214000526 13140716 1 18339377291902680474 1361 2 18335977657757649093 13681431 1 17905338325254906002 13911987 19 18337398260998588181 14955137 171 18051997843646974842 15230672 131 18263381299929566590 15842332 3 17773042943164912393 17138139 8 17772446114420186207 17980427 26 17984449393373902488 1813 80 17410222702732990214 18915476 22 18263373507323801434 20642791 105 17976815707644089622 21033648 29 18340779251244378408 21120745 212 16896546757799897612 21304303 282 18053361461139531190 22149856 69 18263100889809423817 22182313 1 17314250903164034761 23526113 38 17463700787849585790 23559900 14 18050271588841930149 238 59 18263089829155825991 283562 15 18054789756323758879 350125 39 18266761201935036618 3729539 64 17833033440428484838 4409770 3 17905880732068858646 469060 322 18120105137219101867 495365 180 18336557023033649736 5912855 24 18272658918514199667 59755656 520 18199485409777782220 633830 44 17844553065747512328 6442390 28 18196116505765239266 70251023 43 18047470016066071033 7399639 24 18263102005725363233 81228 2 17476665520843401166 9981440 41 18408884061718695008 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 542.79 9.9 4.93 1.9 6.55 7.12 0.64 -9.83 -2.17 -6.88 -0.08 1.7 -0.8 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1142.974 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 5 54 62 63 57 32 42 33 35 70 28 48 65 47 44 55 52 31 58 30 56 76 53 23 68 66 71 49 69 4 61 25 36 64 46 43 67 40 26 73 59 8 60 19 50 29 38 22 51 41 24 16 45 20 72 39 37 77 21 17 10 75 6 74 27 15 34 18 3 1 11 13 12 9 14 7 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.53 13 -0.12 14 -0.14 15 0.62 16 0.08 17 -0.15 18 -0.15 19 -0.03 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 0.08 25 0.14 26 0.28 27 0.28 28 0.28 3 -0.36 4 -0.56 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 5 -0.81 52 0.45 6 -0.47 7 0.55 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 14 17 18 22 23 24 rings 6 5 8 9 10 11 12 rings 6 6 13 15 16 19 20 rings 28 1 0 1 0 0 0 0 1 8