PC-Compounds ::= { { id { id cid 19094 }, 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 }, element { cl, cl, cl, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 14, 14, 14, 9, 13, 7, 28, 13, 29, 8, 10, 11, 9, 15, 16, 12, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 14, 27 }, order { 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 } }, stereo { tetrahedral { center 9, above 4, top 8, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 6, bottom 14, below 27, 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 }, conformers { { x { { -30054, 10, -4 }, { -39848, 10, -4 }, { -2407, 10, -3 }, { -2468, 10, -4 }, { 19059, 10, -4 }, { -10015, 10, -4 }, { 27171, 10, -4 }, { 20983, 10, -4 }, { 704, 10, -3 }, { 4105, 10, -3 }, { 28275, 10, -4 }, { 2155, 10, -4 }, { -13222, 10, -4 }, { -26056, 10, -4 }, { 20153, 10, -4 }, { 27838, 10, -4 }, { 771, 10, -3 }, { 47889, 10, -4 }, { 40386, 10, -4 }, { 45482, 10, -4 }, { 33418, 10, -4 }, { 33799, 10, -4 }, { 18414, 10, -4 }, { 9273, 10, -4 }, { 778, 10, -4 }, { -7516, 10, -4 }, { -15068, 10, -4 }, { 23246, 10, -4 }, { -12569, 10, -4 } }, y { { 13144, 10, -4 }, { -6282, 10, -4 }, { -15121, 10, -4 }, { 3704, 10, -4 }, { -12924, 10, -4 }, { -12341, 10, -4 }, { -3753, 10, -4 }, { 1041, 10, -3 }, { 11919, 10, -4 }, { -359, 10, -3 }, { -9062, 10, -4 }, { 26319, 10, -4 }, { -318, 10, -4 }, { -2106, 10, -4 }, { 13244, 10, -4 }, { 17534, 10, -4 }, { 92, 10, -2 }, { 316, 10, -3 }, { -418, 10, -4 }, { -13615, 10, -4 }, { -18744, 10, -4 }, { -2143, 10, -4 }, { -1086, 10, -3 }, { 33236, 10, -4 }, { 29232, 10, -4 }, { 27683, 10, -4 }, { 7339, 10, -4 }, { -21691, 10, -4 }, { -19833, 10, -4 } }, z { { -10606, 10, -4 }, { 8628, 10, -4 }, { -14203, 10, -4 }, { -2283, 10, -4 }, { -8691, 10, -4 }, { 13301, 10, -4 }, { -1339, 10, -4 }, { -1908, 10, -4 }, { 4399, 10, -4 }, { -7848, 10, -4 }, { 12959, 10, -4 }, { 3361, 10, -4 }, { 6281, 10, -4 }, { -2051, 10, -4 }, { -12493, 10, -4 }, { 2859, 10, -4 }, { 15004, 10, -4 }, { -2599, 10, -4 }, { -18319, 10, -4 }, { -7947, 10, -4 }, { 13144, 10, -4 }, { 19398, 10, -4 }, { 17357, 10, -4 }, { 7978, 10, -4 }, { -7112, 10, -4 }, { 8295, 10, -4 }, { 13918, 10, -4 }, { -8278, 10, -4 }, { 7661, 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 "00004A9600000001" }, { 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 { 250828, 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 { 30489, 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 { "10062212 137 18043510755835046803", "10130415 120 18409169908813603824", "10751810 167 18187086122171467925", "10922523 26 18410289203398335797", "12119455 92 10159702343634070625", "12500047 106 16988567848996625027", "12932764 1 18410850005741326421", "13296908 3 18413385440778998380", "13693222 15 12895068548215460789", "14252887 29 18272943721368066410", "15375462 189 18409165523831310050", "16945 1 17917705782024899681", "17834072 14 18337375081386522160", "18186145 218 18040432170368783765", "201361 129 11242788367308122789", "20201158 50 18408889520716767890", "20361792 2 18342454859081405068", "20645477 70 18268984448673581023", "20711985 344 18194691367145122888", "20871999 31 18187651284059615477", "21028194 46 9511460017903485564", "21501502 16 18127127709073531935", "22802520 49 18261104193056009165", "23402539 116 18261388915322933310", "23557571 272 15792006822330392405", "23559900 14 18335412414887381088", "23598291 2 17987519376210439013", "58051976 100 18271240621128210871", "7364860 26 18127692849144386792", "81228 2 18196656185718207032", "9882013 296 11167645651169877077" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27611, 10, -2 }, { 675, 10, -2 }, { 193, 10, -2 }, { 129, 10, -2 }, { 63, 10, -2 }, { 105, 10, -2 }, { 2, 10, -2 }, { -204, 10, -2 }, { -66, 10, -2 }, { -2, 10, -1 }, { -11, 10, -2 }, { -38, 10, -2 }, { -43, 10, -2 }, { 18, 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 { 496349, 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 { 1799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 47, 38, 18, 6, 32, 35, 44, 31, 54, 24, 53, 30, 9, 34, 12, 13, 50, 3, 5, 45, 8, 27, 2, 39, 14, 4, 16, 43, 23, 29, 10, 36, 28, 21, 17, 11, 26, 19, 48, 37, 22, 52, 15, 49, 33, 41, 40, 25, 51, 46, 42, 20 } } } } }, 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 { "12", "1 -0.29", "13 0.56", "14 0.87", "2 -0.29", "28 0.4", "29 0.4", "3 -0.29", "4 -0.56", "5 -0.68", "6 -0.68", "7 0.28", "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 { 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 { "6", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }