PC-Compounds ::= { { id { id cid 70793496 }, 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 }, element { cl, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 6, 15, 4, 5, 17, 18, 6, 19, 20, 7, 8, 12, 10, 21, 11, 22, 10, 11, 13, 23, 24, 14, 25, 26, 27, 28, 16, 29, 16, 30 }, order { single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 41404, 10, -4 }, { 12304, 10, -4 }, { -5984, 10, -4 }, { 597, 10, -3 }, { -14936, 10, -4 }, { 1514, 10, -3 }, { -12501, 10, -4 }, { -25759, 10, -4 }, { -31713, 10, -4 }, { -20889, 10, -4 }, { -34148, 10, -4 }, { 25777, 10, -4 }, { -40684, 10, -4 }, { 34034, 10, -4 }, { 20548, 10, -4 }, { 31437, 10, -4 }, { -2323, 10, -4 }, { -118, 10, -2 }, { 2302, 10, -4 }, { 11658, 10, -4 }, { -4148, 10, -4 }, { -27749, 10, -4 }, { -18884, 10, -4 }, { -42536, 10, -4 }, { 27704, 10, -4 }, { -36943, 10, -4 }, { -50888, 10, -4 }, { -41281, 10, -4 }, { 42444, 10, -4 }, { 17986, 10, -4 } }, y { { -24578, 10, -4 }, { 15, 10, -3 }, { 22744, 10, -4 }, { 22932, 10, -4 }, { 10924, 10, -4 }, { 11053, 10, -4 }, { -7, 10, -2 }, { 11502, 10, -4 }, { -11171, 10, -4 }, { -11747, 10, -4 }, { 454, 10, -4 }, { 1184, 10, -3 }, { -22984, 10, -4 }, { 723, 10, -4 }, { -10461, 10, -4 }, { -10681, 10, -4 }, { 23187, 10, -4 }, { 31951, 10, -4 }, { 2313, 10, -3 }, { 32209, 10, -4 }, { -1285, 10, -4 }, { 20493, 10, -4 }, { -20749, 10, -4 }, { 1019, 10, -4 }, { 20776, 10, -4 }, { -29518, 10, -4 }, { -19895, 10, -4 }, { -28744, 10, -4 }, { 1077, 10, -4 }, { -19046, 10, -4 } }, z { { -692, 10, -4 }, { 10647, 10, -4 }, { -4937, 10, -4 }, { 4794, 10, -4 }, { -3345, 10, -4 }, { 3174, 10, -4 }, { -10661, 10, -4 }, { 5435, 10, -4 }, { -415, 10, -4 }, { -9197, 10, -4 }, { 6898, 10, -4 }, { -567, 10, -3 }, { 1143, 10, -4 }, { -6927, 10, -4 }, { 9158, 10, -4 }, { 594, 10, -4 }, { -15283, 10, -4 }, { -354, 10, -3 }, { 1514, 10, -3 }, { 3404, 10, -4 }, { -1759, 10, -3 }, { 11207, 10, -4 }, { -14946, 10, -4 }, { 13786, 10, -4 }, { -11509, 10, -4 }, { 9086, 10, -4 }, { 3654, 10, -4 }, { -8154, 10, -4 }, { -138, 10, -2 }, { 15294, 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 "0438391800000002" }, { 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 { 379218, 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 { 15223, 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 { "10618630 7 18410011022497835276", "12006461 19 18412263956198782419", "12553582 1 18411415124431647190", "12596599 1 18129117665837186739", "13533116 47 18197499748003341091", "14251731 5 18410577283713182434", "15239191 94 18410858762963514542", "15375462 189 18411145757041850488", "16752209 62 18049706443828450205", "17804303 29 18130795563847109869", "18522851 12 18338530689064932844", "18915474 69 18334581243583070974", "19422 9 18410580586516250060", "20281475 54 18410577283712890124", "20291156 8 18410576184185282190", "20442098 301 18059007414402992767", "20645476 183 17611179360520017636", "20645477 70 17975120248288145255", "20871998 22 18411132584403546721", "21634736 98 18334582304777382294", "21713013 43 17821443556214280727", "21731516 1 18410564093841813932", "221490 88 18335146401376399434", "22445834 79 18198624530738307341", "2255824 54 18048318043788650940", "23379529 103 18341907251115928798", "23463225 33 18413110558513770821", "23503958 8 18272937111313314259", "2871803 45 18114175371693293531", "4416823 128 18410572889940123919", "465052 167 18341622572378022879", "568465 68 16988556862633786118", "7364860 26 17984421007898593969", "83771 10 18410577309477503628", "94968 8 18262517133884433219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32616, 10, -2 }, { 744, 10, -2 }, { 265, 10, -2 }, { 99, 10, -2 }, { 63, 10, -2 }, { 18, 10, -2 }, { 2, 10, -2 }, { 571, 10, -2 }, { -12, 10, -2 }, { 18, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { -27, 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 { 682302, 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 { 1856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 10, 9, 3, 6, 7, 8, 1, 13, 11, 12, 14, 5, 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 { "23", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 0.16", "16 0.18", "2 -0.62", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 0.14", "30 0.15", "4 0.14", "5 -0.14", "6 0.17", "7 -0.15", "8 -0.15", "9 -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 { 3, 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 { "3", "1 2 acceptor", "6 2 6 12 14 15 16 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 16, 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 2 } } }