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-0.3172 -0.3554 -0.1356 -1.6288 -0.6711 0.0145 -1.8116 -0.4488 -1.1204 1.2982 -0.9313 0.3251 1.4617 0.5427 -1.2245 -1.1314 0.7584 -1.0087 -0.0175 1.8942 0.8397 2.2798 2.3994 0.1498 -1.3215 0.7887 2.2982 -1.2343 -1.3264 1.3806 -1.1887 0.3919 -2.4023 -2.7378 -2.1184 2.1796 2.4496 1.1502 -1.9999 -1.4412 -1.3375 -1.6127 0.0966 2.7051 2.2057 0.9989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0308BC3C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.8285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 17690284811850432486 10939801 23 18048031072129540152 11513181 2 18202565055473668734 12156800 1 17974039368254659470 12422481 6 18339348730802717938 12788726 201 18194687196974452060 12978246 48 18337391638010473619 13122387 1 16679505859394409255 13165054 160 18123190096549239913 1361 2 17473543547797050745 14117953 113 18335974298776413596 144659 178 18192725654876502724 14725015 67 17617661398652643643 15001296 14 18046344403363192928 15264996 142 18114472193057788986 15297060 5 18129393746514101282 15968369 153 18201716310201659430 20764821 26 18263642857781993294 21133410 38 18129949975492297075 21857420 4 13210247585065835117 238918 7 18272087219137818502 24941158 1 16629686129000126670 3027735 51 18411416228839992685 338550 245 18408042910006907196 354706 109 18122033465311851824 373842 8 18335982081336911586 4403749 210 18337370709427014480 463206 1 18194403514363160123 5265222 85 18046076110016297317 6287921 2 18270126694925550954 6608658 132 17910388721295295886 9543594 6 18338803308119883062 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 682.8 10.74 6.72 1.71 6.19 2.19 -0.12 -3.46 -2.49 -1.83 0.74 0.71 0.05 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1460.578 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381.3 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 1 77 20 44 15 42 33 78 52 76 72 71 56 50 11 54 22 39 59 51 4 74 30 6 53 35 55 8 40 43 60 68 58 57 3 70 41 5 16 47 12 24 18 21 62 65 48 66 9 75 29 13 73 64 2 79 49 37 38 67 28 36 61 34 31 26 14 25 10 7 32 63 46 17 69 19 45 23 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 1.5 10 -0.73 11 0.06 14 0.36 15 0.36 16 0.57 17 -0.02 18 0.44 19 -0.15 2 -0.08 20 -0.01 21 -0.14 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.56 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.65 45 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 6 -0.36 7 -0.36 8 -0.36 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 17 19 20 22 rings 5 6 7 26 27 31 rings 6 21 24 25 26 27 28 rings 6 23 29 30 32 33 34 rings 6 9 11 12 13 14 15 rings 35 0 0 0 0 0 0 0 1 2