PC-Compounds ::= { { id { id cid 70537468 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 10, 33, 10, 4, 7, 8, 10, 5, 17, 18, 6, 9, 19, 11, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 12, 13, 14, 31, 15, 32, 16, 34, 16, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 9, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { -30115, 10, -4 }, { -21241, 10, -4 }, { -26597, 10, -4 }, { -18826, 10, -4 }, { -3546, 10, -4 }, { 3888, 10, -4 }, { -21225, 10, -4 }, { -41446, 10, -4 }, { 174, 10, -3 }, { -2563, 10, -3 }, { 17723, 10, -4 }, { 28733, 10, -4 }, { 19489, 10, -4 }, { 41511, 10, -4 }, { 32265, 10, -4 }, { 43277, 10, -4 }, { -23034, 10, -4 }, { -20669, 10, -4 }, { -1403, 10, -4 }, { -1688, 10, -4 }, { 4506, 10, -4 }, { -27811, 10, -4 }, { -11343, 10, -4 }, { -20691, 10, -4 }, { -47372, 10, -4 }, { -45748, 10, -4 }, { -42737, 10, -4 }, { 605, 10, -4 }, { 12301, 10, -4 }, { -3715, 10, -4 }, { 27516, 10, -4 }, { 1099, 10, -3 }, { -29337, 10, -4 }, { 50086, 10, -4 }, { 3364, 10, -3 }, { 53225, 10, -4 } }, y { { -7752, 10, -4 }, { -21821, 10, -4 }, { 957, 10, -4 }, { 13378, 10, -4 }, { 13354, 10, -4 }, { 4653, 10, -4 }, { -3661, 10, -4 }, { 4628, 10, -4 }, { 27775, 10, -4 }, { -10721, 10, -4 }, { 435, 10, -4 }, { 8446, 10, -4 }, { -11476, 10, -4 }, { 4546, 10, -4 }, { -15376, 10, -4 }, { -7365, 10, -4 }, { 22176, 10, -4 }, { 14997, 10, -4 }, { 975, 10, -3 }, { -4491, 10, -4 }, { 9916, 10, -4 }, { -11262, 10, -4 }, { -8327, 10, -4 }, { 466, 10, -3 }, { -4155, 10, -4 }, { 8586, 10, -4 }, { 1222, 10, -3 }, { 32185, 10, -4 }, { 28263, 10, -4 }, { 34076, 10, -4 }, { 17716, 10, -4 }, { -17796, 10, -4 }, { -15405, 10, -4 }, { 10776, 10, -4 }, { -24649, 10, -4 }, { -10404, 10, -4 } }, z { { -17751, 10, -4 }, { -2492, 10, -4 }, { 4642, 10, -4 }, { -549, 10, -4 }, { 2177, 10, -4 }, { -8222, 10, -4 }, { 18314, 10, -4 }, { 6529, 10, -4 }, { 182, 10, -3 }, { -5291, 10, -4 }, { -3877, 10, -4 }, { -6903, 10, -4 }, { 3163, 10, -4 }, { -2889, 10, -4 }, { 7177, 10, -4 }, { 4151, 10, -4 }, { 4521, 10, -4 }, { -11246, 10, -4 }, { 12275, 10, -4 }, { -10398, 10, -4 }, { -17842, 10, -4 }, { 22701, 10, -4 }, { 17599, 10, -4 }, { 25424, 10, -4 }, { 9342, 10, -4 }, { -2742, 10, -4 }, { 14323, 10, -4 }, { -8141, 10, -4 }, { 4617, 10, -4 }, { 8932, 10, -4 }, { -12441, 10, -4 }, { 5595, 10, -4 }, { -23838, 10, -4 }, { -5258, 10, -4 }, { 12662, 10, -4 }, { 7274, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043450FC00000001" }, { 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 { 434256, 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 { 35685, 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 { "10366900 7 15195570086838790994", "11132069 177 18130788940970414804", "12251169 10 18202005404012412160", "12382932 28 18272097079876145943", "12553582 1 18411702088534895660", "12596599 1 17703244995561004608", "12633257 1 17489873700118058098", "12670545 47 16128653063345137432", "13296908 3 17022905644418836182", "13533116 47 15697449797615776479", "13693222 15 18410576163053330632", "14115302 16 17313683614908528833", "14787075 74 18197780114730906664", "15375462 189 18408892857658346288", "15775835 57 18343025479783204523", "18186145 218 16587744235323734592", "19050596 39 18411136931316359440", "19433438 48 18201720651975550754", "200 152 18333726897431212660", "20442098 301 18339078169068640234", "20645477 70 18114179701094369330", "20671657 53 18270668896213615061", "232386 152 18341338854694764716", "23402539 116 18341888567558862588", "23559900 14 18113899343188827496", "26918003 58 17822014198601562368", "305870 269 9078575705668297081", "34934 24 18411139134160159817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 776, 10, -2 }, { 203, 10, -2 }, { 117, 10, -2 }, { 293, 10, -2 }, { 61, 10, -2 }, { 2, 10, -2 }, { -198, 10, -2 }, { 52, 10, -2 }, { -11, 10, -2 }, { 7, 10, -2 }, { -86, 10, -2 }, { -27, 10, -2 }, { -82, 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 { 640629, 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 { 1867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 51, 90, 91, 33, 75, 64, 100, 59, 60, 88, 71, 43, 48, 31, 6, 41, 53, 63, 32, 95, 25, 77, 35, 79, 29, 39, 58, 40, 86, 52, 61, 54, 13, 26, 14, 76, 2, 84, 19, 83, 82, 36, 18, 49, 94, 21, 93, 74, 78, 66, 97, 17, 22, 98, 27, 73, 38, 46, 92, 70, 37, 24, 72, 96, 57, 68, 56, 45, 10, 85, 42, 30, 80, 87, 4, 34, 62, 50, 55, 65, 8, 3, 23, 99, 7, 81, 69, 44, 5, 15, 11, 67, 28, 16, 89, 12, 47, 9 } } } } }, 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 { "17", "1 -0.65", "10 0.66", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "3 0.06", "31 0.15", "32 0.15", "33 0.5", "34 0.15", "35 0.15", "36 0.15", "6 0.14" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 9 hydrophobe", "3 1 2 10 anion", "3 3 7 8 hydrophobe", "4 3 4 5 6 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }