PC-Compounds ::= { { id { id cid 68250620 }, 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 }, element { o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 8, 20, 47, 8, 15, 42, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 16, 17, 18, 43, 19, 44, 20, 45, 20, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, 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 }, conformers { { x { { -1529, 10, -4 }, { 59603, 10, -4 }, { 3947, 10, -4 }, { -2026, 10, -3 }, { -23895, 10, -4 }, { -24326, 10, -4 }, { -27717, 10, -4 }, { -4931, 10, -4 }, { -1485, 10, -3 }, { -38446, 10, -4 }, { -21846, 10, -4 }, { -22718, 10, -4 }, { -39202, 10, -4 }, { -16159, 10, -4 }, { 18112, 10, -4 }, { 25438, 10, -4 }, { 24729, 10, -4 }, { 39381, 10, -4 }, { 38672, 10, -4 }, { 45997, 10, -4 }, { -38564, 10, -4 }, { -25614, 10, -4 }, { -24472, 10, -4 }, { -15038, 10, -4 }, { -18311, 10, -4 }, { -444, 10, -3 }, { -40187, 10, -4 }, { -40757, 10, -4 }, { -45858, 10, -4 }, { -11576, 10, -4 }, { -23945, 10, -4 }, { -28737, 10, -4 }, { -12565, 10, -4 }, { -24607, 10, -4 }, { -29718, 10, -4 }, { -41175, 10, -4 }, { -42046, 10, -4 }, { -46073, 10, -4 }, { -20426, 10, -4 }, { -15993, 10, -4 }, { -5884, 10, -4 }, { 182, 10, -4 }, { 20404, 10, -4 }, { 19841, 10, -4 }, { 45033, 10, -4 }, { 43722, 10, -4 }, { 62483, 10, -4 } }, y { { -235, 10, -4 }, { 133, 10, -4 }, { 97, 10, -4 }, { -22, 10, -4 }, { -13971, 10, -4 }, { 14136, 10, -4 }, { -238, 10, -4 }, { -63, 10, -4 }, { -25613, 10, -4 }, { -18608, 10, -4 }, { -13949, 10, -4 }, { 26877, 10, -4 }, { 13939, 10, -4 }, { 16832, 10, -4 }, { 105, 10, -4 }, { 281, 10, -4 }, { -6, 10, -3 }, { 289, 10, -4 }, { -52, 10, -4 }, { 122, 10, -4 }, { 61, 10, -3 }, { -9457, 10, -4 }, { 797, 10, -3 }, { -26402, 10, -4 }, { -35264, 10, -4 }, { -24597, 10, -4 }, { -21378, 10, -4 }, { -27581, 10, -4 }, { -11116, 10, -4 }, { -11834, 10, -4 }, { -23941, 10, -4 }, { -7332, 10, -4 }, { 27618, 10, -4 }, { 35973, 10, -4 }, { 27009, 10, -4 }, { 6633, 10, -4 }, { 23669, 10, -4 }, { 12132, 10, -4 }, { 25451, 10, -4 }, { 8864, 10, -4 }, { 19849, 10, -4 }, { -131, 10, -4 }, { 413, 10, -4 }, { -2, 10, -2 }, { 426, 10, -4 }, { -182, 10, -4 }, { 5, 10, -4 } }, z { { 20316, 10, -4 }, { -524, 10, -4 }, { -2161, 10, -4 }, { 4449, 10, -4 }, { -3238, 10, -4 }, { -277, 10, -3 }, { 18362, 10, -4 }, { 8472, 10, -4 }, { 1853, 10, -4 }, { -776, 10, -4 }, { -18594, 10, -4 }, { 5794, 10, -4 }, { -743, 10, -3 }, { -15767, 10, -4 }, { -174, 10, -3 }, { -13609, 10, -4 }, { 10538, 10, -4 }, { -13201, 10, -4 }, { 10948, 10, -4 }, { -922, 10, -4 }, { 17361, 10, -4 }, { 23903, 10, -4 }, { 24857, 10, -4 }, { 1277, 10, -3 }, { -206, 10, -3 }, { -1348, 10, -4 }, { 9675, 10, -4 }, { -6658, 10, -4 }, { -3568, 10, -4 }, { -2159, 10, -3 }, { -22665, 10, -4 }, { -23842, 10, -4 }, { 9832, 10, -4 }, { -31, 10, -4 }, { 1421, 10, -3 }, { -15266, 10, -4 }, { -11645, 10, -4 }, { 879, 10, -4 }, { -21094, 10, -4 }, { -23094, 10, -4 }, { -13524, 10, -4 }, { -11541, 10, -4 }, { -23242, 10, -4 }, { 20168, 10, -4 }, { -2248, 10, -3 }, { 20571, 10, -4 }, { 8766, 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 "04116BFC00000001" }, { 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 { 1007046, 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 { 35524, 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 17275100613876522896", "10680689 15 18409736166392684602", "11315181 36 17821725070420313540", "12173636 292 18198062482670197469", "12236239 1 17676202459514708920", "12346177 29 18343579646639184390", "12403814 3 18337402607794752107", "12500047 106 18341327808397594670", "12714826 92 18201438112005303731", "13024252 1 17385445432092588827", "13224815 77 15267053779257709862", "13296908 3 17203612601110868314", "13583140 156 17916851474955307338", "14004511 7 16950283996853026468", "14142880 1 18115311060200310837", "15534591 1 17822570512925489233", "15788980 27 18334580127408376226", "16752209 62 18262222400634077083", "16945 1 18340779169449186121", "17349148 13 16950270845831984440", "1813 80 18126847333819815999", "18186145 218 17917998256771434770", "200 152 17313100899225746779", "20279233 1 17561365071727459582", "20300324 65 18259985993608400436", "20645477 56 18412266099203048145", "20645477 70 16056323809043005284", "20871999 31 18413102875049269749", "21524375 3 17825100412014378857", "2306618 200 18202287995949528537", "23402539 116 18259701215896752318", "23419403 2 17344044515828804329", "23557571 272 18342454876366886304", "23559900 14 18130508544531824342", "312423 11 17968392237563385852", "3268164 11 18409161130047916476", "4175511 318 18412547587243729613", "4921388 177 18341896302805707071", "5104073 3 15864078706384598432", "59755656 520 17917157083252845625", "633830 44 17240778263499729366", "7615 1 17967250923076861948", "9709674 26 15841284661766117828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39487, 10, -2 }, { 902, 10, -2 }, { 206, 10, -2 }, { 166, 10, -2 }, { 1267, 10, -2 }, { 5, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -83, 10, -2 }, { -331, 10, -2 }, { -26, 10, -2 }, { -27, 10, -2 }, { 4, 10, -2 }, { -5, 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 { 79889, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 3 } } } } }, 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 -0.57", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "3 -0.55", "4 0.06", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.45", "8 0.57" } }, { 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 donor", "1 3 donor", "1 7 hydrophobe", "4 5 9 10 11 hydrophobe", "4 6 12 13 14 hydrophobe", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 4 } } }