PC-Compounds ::= { { id { id cid 56846688 }, atoms { aid { 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, 47, 48, 49 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26 }, aid2 { 25, 48, 27, 49, 5, 6, 8, 11, 12, 9, 10, 7, 28, 29, 13, 30, 31, 14, 32, 33, 11, 15, 12, 16, 17, 18, 19, 20, 34, 35, 36, 21, 37, 22, 38, 23, 39, 24, 40, 25, 41, 26, 42, 23, 43, 24, 44, 45, 46, 27, 27, 47 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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, 47, 48, 49 }, conformers { { x { { 48363, 10, -4 }, { 683, 10, -2 }, { -6477, 10, -4 }, { -35979, 10, -4 }, { -16487, 10, -4 }, { 6802, 10, -4 }, { 15215, 10, -4 }, { -9589, 10, -4 }, { -18089, 10, -4 }, { -24641, 10, -4 }, { -28099, 10, -4 }, { -34394, 10, -4 }, { 29356, 10, -4 }, { -7576, 10, -4 }, { -10034, 10, -4 }, { -23251, 10, -4 }, { -29743, 10, -4 }, { -42541, 10, -4 }, { 32421, 10, -4 }, { 39363, 10, -4 }, { -1188, 10, -3 }, { -31523, 10, -4 }, { -21757, 10, -4 }, { -41187, 10, -4 }, { 45492, 10, -4 }, { 52434, 10, -4 }, { 55499, 10, -4 }, { 627, 10, -3 }, { 12092, 10, -4 }, { 10898, 10, -4 }, { 15647, 10, -4 }, { -3016, 10, -4 }, { -1988, 10, -3 }, { -8937, 10, -4 }, { 2334, 10, -4 }, { -1505, 10, -3 }, { -2909, 10, -4 }, { -15473, 10, -4 }, { -37423, 10, -4 }, { -50184, 10, -4 }, { 24608, 10, -4 }, { 37093, 10, -4 }, { -5801, 10, -4 }, { -30338, 10, -4 }, { -23318, 10, -4 }, { -47671, 10, -4 }, { 60132, 10, -4 }, { 40228, 10, -4 }, { 73839, 10, -4 } }, y { { -593, 10, -4 }, { 5214, 10, -4 }, { 6017, 10, -4 }, { -8305, 10, -4 }, { 1162, 10, -4 }, { 881, 10, -3 }, { -3934, 10, -4 }, { 8239, 10, -4 }, { -1262, 10, -3 }, { 10205, 10, -4 }, { -16973, 10, -4 }, { 496, 10, -3 }, { -1491, 10, -4 }, { 2285, 10, -3 }, { -21934, 10, -4 }, { 24106, 10, -4 }, { -30682, 10, -4 }, { 13913, 10, -4 }, { -2147, 10, -4 }, { 1415, 10, -4 }, { -35586, 10, -4 }, { 32843, 10, -4 }, { -39966, 10, -4 }, { 27732, 10, -4 }, { 99, 10, -4 }, { 3663, 10, -4 }, { 3005, 10, -4 }, { 1335, 10, -3 }, { 16123, 10, -4 }, { -11162, 10, -4 }, { -8716, 10, -4 }, { 2058, 10, -4 }, { 5287, 10, -4 }, { 24066, 10, -4 }, { 26792, 10, -4 }, { 29277, 10, -4 }, { -19091, 10, -4 }, { 28534, 10, -4 }, { -34365, 10, -4 }, { 10155, 10, -4 }, { -4391, 10, -4 }, { 1974, 10, -4 }, { -42766, 10, -4 }, { 43576, 10, -4 }, { -50599, 10, -4 }, { 34463, 10, -4 }, { 5921, 10, -4 }, { -2708, 10, -4 }, { 7071, 10, -4 } }, z { { 27425, 10, -4 }, { 8951, 10, -4 }, { -13966, 10, -4 }, { 12135, 10, -4 }, { -5122, 10, -4 }, { -9024, 10, -4 }, { -846, 10, -3 }, { -27889, 10, -4 }, { -3364, 10, -4 }, { 1756, 10, -4 }, { 5484, 10, -4 }, { 10406, 10, -4 }, { -3786, 10, -4 }, { -31424, 10, -4 }, { -10146, 10, -4 }, { 182, 10, -4 }, { 7275, 10, -4 }, { 17285, 10, -4 }, { 9807, 10, -4 }, { -13059, 10, -4 }, { -8178, 10, -4 }, { 7175, 10, -4 }, { 552, 10, -4 }, { 15744, 10, -4 }, { 14126, 10, -4 }, { -8738, 10, -4 }, { 4854, 10, -4 }, { 962, 10, -4 }, { -15195, 10, -4 }, { -1484, 10, -4 }, { -1832, 10, -3 }, { -34116, 10, -4 }, { -30278, 10, -4 }, { -42237, 10, -4 }, { -29114, 10, -4 }, { -26731, 10, -4 }, { -17781, 10, -4 }, { -5906, 10, -4 }, { 14054, 10, -4 }, { 24064, 10, -4 }, { 1703, 10, -3 }, { -23672, 10, -4 }, { -13597, 10, -4 }, { 605, 10, -3 }, { 2118, 10, -4 }, { 21274, 10, -4 }, { -16069, 10, -4 }, { 3232, 10, -3 }, { 1175, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363696000000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1083139, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40662, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 18338243751523396899", "10319926 262 18343305847460368406", "10928967 22 17676762115982712178", "11370993 144 18273496745900181350", "11552529 35 18339633564116753986", "11582403 64 17487898891794298581", "11725454 13 17346042152019994221", "12128747 34 17701278940111569862", "12422481 6 17824266990331055786", "12633257 1 18409171012805042332", "12788726 201 18047774855122118135", "13004483 165 18054227910751757231", "13009979 54 18046640172028234863", "13140716 1 18051142676697459607", "13583140 156 17275106158737597198", "14068700 675 18194955469216543863", "14178342 30 18410581707687902598", "14674994 50 18196071456228319031", "14844126 61 18338239387562408339", "14856354 85 18341898541206153708", "15183329 4 13686308967985218356", "15230672 131 18194981651812538518", "15338160 23 18270402818789930464", "15537594 2 17603312548750500998", "16994733 274 16127816232824715977", "17780758 139 18336824286111277666", "17980427 26 17696751065297231445", "19377110 9 17749669701434349412", "20554085 129 18198895917085156473", "21033648 29 18198638648074633857", "212916 134 18270687454661883761", "21756936 100 18059848446704638524", "22149856 69 17618551664718481569", "23559900 14 17985014542651097990", "2838139 119 16629401324875486049", "376196 1 17129308541561638377", "508706 21 18059569221942599194", "5104073 3 18338502115802761946", "5364581 5 17985538086686442408", "602551 16 18340491161975281422", "6371380 46 17981899544800811014", "7064713 232 18337965514350159404" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53395, 10, -2 }, { 1125, 10, -2 }, { 38, 10, -1 }, { 228, 10, -2 }, { 2098, 10, -2 }, { 275, 10, -2 }, { 98, 10, -2 }, { -378, 10, -2 }, { -741, 10, -2 }, { -69, 10, -1 }, { 6, 10, -2 }, { 54, 10, -2 }, { -136, 10, -2 }, { -77, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1181818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2852, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 5, 19, 15, 17, 22, 28, 21, 26, 18, 14, 12, 24, 13, 4, 25, 11, 10, 20, 27, 2, 23, 6, 16, 8, 3, 1, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.53", "11 0.31", "12 0.31", "13 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "3 -0.84", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.45", "49 0.45", "5 0.1", "6 0.37", "7 0.14", "8 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 donor", "1 2 donor", "1 3 cation", "1 4 acceptor", "6 10 12 16 18 22 24 rings", "6 13 19 20 25 26 27 rings", "6 4 5 9 10 11 12 rings", "6 9 11 15 17 21 23 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }