PC-Compounds ::= { { id { id cid 3331 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 9, 16, 10, 17, 16, 17, 16, 28, 29, 17, 30, 31, 8, 9, 10, 18, 11, 12, 19, 20, 21, 22, 13, 23, 14, 24, 15, 25, 15, 26, 27 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -23963, 10, -4 }, { 24463, 10, -4 }, { -37613, 10, -4 }, { 37441, 10, -4 }, { -46264, 10, -4 }, { 46899, 10, -4 }, { 149, 10, -4 }, { -65, 10, -4 }, { -12538, 10, -4 }, { 12704, 10, -4 }, { -6021, 10, -4 }, { 5702, 10, -4 }, { -622, 10, -3 }, { 5504, 10, -4 }, { -458, 10, -4 }, { -36043, 10, -4 }, { 36323, 10, -4 }, { 227, 10, -4 }, { -11951, 10, -4 }, { -13636, 10, -4 }, { 12298, 10, -4 }, { 13215, 10, -4 }, { -10337, 10, -4 }, { 10368, 10, -4 }, { -10795, 10, -4 }, { 9997, 10, -4 }, { -597, 10, -4 }, { -44457, 10, -4 }, { -55935, 10, -4 }, { 4546, 10, -3 }, { 56475, 10, -4 } }, y { { 7925, 10, -4 }, { 7845, 10, -4 }, { 21738, 10, -4 }, { 21661, 10, -4 }, { 7282, 10, -4 }, { 7274, 10, -4 }, { 6391, 10, -4 }, { -8613, 10, -4 }, { 13181, 10, -4 }, { 13051, 10, -4 }, { -13234, 10, -4 }, { -17088, 10, -4 }, { -26967, 10, -4 }, { -30821, 10, -4 }, { -3576, 10, -3 }, { 13096, 10, -4 }, { 13039, 10, -4 }, { 7696, 10, -4 }, { 23883, 10, -4 }, { 12493, 10, -4 }, { 23859, 10, -4 }, { 11348, 10, -4 }, { -68, 10, -2 }, { -13337, 10, -4 }, { -30815, 10, -4 }, { -37668, 10, -4 }, { -46451, 10, -4 }, { 156, 10, -4 }, { 9929, 10, -4 }, { 162, 10, -4 }, { 9943, 10, -4 } }, z { { 5031, 10, -4 }, { 3996, 10, -4 }, { -7331, 10, -4 }, { -9066, 10, -4 }, { 8318, 10, -4 }, { 6173, 10, -4 }, { 3735, 10, -4 }, { 1069, 10, -4 }, { -1637, 10, -4 }, { -2113, 10, -4 }, { -10476, 10, -4 }, { 10293, 10, -4 }, { -12914, 10, -4 }, { 7856, 10, -4 }, { -3748, 10, -4 }, { 1229, 10, -4 }, { -417, 10, -4 }, { 14652, 10, -4 }, { 768, 10, -4 }, { -1251, 10, -3 }, { -288, 10, -4 }, { -12943, 10, -4 }, { -1804, 10, -3 }, { 19351, 10, -4 }, { -21983, 10, -4 }, { 1499, 10, -3 }, { -5652, 10, -4 }, { 15308, 10, -4 }, { 6781, 10, -4 }, { 13263, 10, -4 }, { 4152, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000D0300000001" }, { 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 { 383408, 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 { 25372, 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 { "10922049 32 18410863156741256752", "12532896 13 18411139177368074846", "12592029 89 18335988575284635296", "12788726 201 17978793737689433430", "13052359 8 18339356495517818323", "14251751 93 18342737455250334335", "15502722 9 18266743472188160765", "15906896 17 18192156116405942154", "16752209 62 18196358428293285810", "19591789 44 18411417340777333139", "204376 136 18411142445812034161", "20645476 183 17824001097875737212", "20645477 70 18193830437198789925", "20711985 344 17979343493503289098", "21054139 6 18271795874705660965", "21524375 3 18410856563940330569", "22224240 67 18271251612081305881", "22620623 9 17700984494064521854", "22713019 5 17839162353568103583", "23419403 2 17551849884947382327", "23558518 356 17979345688120995792", "23728640 28 18338795744941139274", "298252 57 18409728478011062344", "458136 41 18341905039122452657", "474229 33 18337113466417423499", "53917941 68 18195223706782210044", "559249 180 18411417333057700190", "6138700 20 18050857620187613694", "7364860 26 18124033429728340593", "81228 2 17762039335235810537", "81539 233 18335984164522117893" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31641, 10, -2 }, { 658, 10, -2 }, { 386, 10, -2 }, { 103, 10, -2 }, { 32, 10, -2 }, { 389, 10, -2 }, { 1, 10, -1 }, { -788, 10, -2 }, { -68, 10, -2 }, { 2, 10, -2 }, { 6, 10, -1 }, { -8, 10, -2 }, { 42, 10, -2 }, { -56, 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 { 648764, 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 { 1809, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 38, 16, 34, 57, 71, 32, 29, 58, 51, 70, 8, 81, 43, 47, 72, 41, 63, 53, 37, 66, 30, 35, 15, 23, 54, 64, 13, 9, 17, 40, 49, 46, 7, 5, 80, 31, 45, 62, 69, 67, 77, 76, 39, 25, 42, 33, 6, 26, 60, 22, 78, 55, 20, 65, 61, 73, 79, 44, 18, 36, 14, 50, 28, 75, 24, 48, 59, 52, 74, 2, 10, 11, 27, 19, 56, 3, 12, 21, 4 } } } } }, 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 { "26", "1 -0.43", "10 0.28", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.78", "17 0.78", "2 -0.43", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.37", "3 -0.57", "30 0.37", "31 0.37", "4 -0.57", "5 -0.8", "6 -0.8", "7 0.14", "8 -0.14", "9 0.28" } }, { 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 { 7, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 17, 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 3 } } }