PC-Compounds ::= { { id { id cid 8576 }, 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, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 9, value -1 }, { aid 10, value -1 }, { aid 14, value 1 }, { aid 15, value 1 }, { aid 16, value 1 }, { aid 17, value 1 }, { aid 18, value 1 }, { aid 19, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 13, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 14, 15, 16, 17, 14, 15, 16, 17, 18, 19, 18, 19, 20, 21, 32, 22, 23, 24, 25, 30, 31, 22, 24, 23, 25, 26, 27, 28, 29, 30, 33, 31, 34, 30, 35, 31, 36 }, order { single, single, single, single, double, double, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, double, single, double, single, 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, 32, 33, 34, 35, 36 }, conformers { { x { { 5719, 10, -4 }, { 195, 10, -4 }, { 14406, 10, -4 }, { -21361, 10, -4 }, { -402, 10, -4 }, { 3585, 10, -4 }, { 20531, 10, -4 }, { -24757, 10, -4 }, { 5462, 10, -3 }, { -51626, 10, -4 }, { 60059, 10, -4 }, { -60793, 10, -4 }, { -386, 10, -4 }, { 6672, 10, -4 }, { -2928, 10, -4 }, { 18852, 10, -4 }, { -23449, 10, -4 }, { 51701, 10, -4 }, { -50768, 10, -4 }, { 12644, 10, -4 }, { -13074, 10, -4 }, { 1612, 10, -3 }, { -14274, 10, -4 }, { 22109, 10, -4 }, { -24364, 10, -4 }, { 29061, 10, -4 }, { -26762, 10, -4 }, { 35049, 10, -4 }, { -36852, 10, -4 }, { 38525, 10, -4 }, { -38051, 10, -4 }, { -69, 10, -3 }, { 31563, 10, -4 }, { -27477, 10, -4 }, { 42279, 10, -4 }, { -45533, 10, -4 } }, y { { 59, 10, -3 }, { 10383, 10, -4 }, { -14193, 10, -4 }, { -22462, 10, -4 }, { 17359, 10, -4 }, { 21689, 10, -4 }, { -30962, 10, -4 }, { -33768, 10, -4 }, { 17896, 10, -4 }, { 24185, 10, -4 }, { 6299, 10, -4 }, { 7956, 10, -4 }, { -10971, 10, -4 }, { 7254, 10, -4 }, { 13382, 10, -4 }, { -18702, 10, -4 }, { -22937, 10, -4 }, { 9841, 10, -4 }, { 13433, 10, -4 }, { -5771, 10, -4 }, { -4832, 10, -4 }, { 3198, 10, -4 }, { 7125, 10, -4 }, { -9568, 10, -4 }, { -10738, 10, -4 }, { 8371, 10, -4 }, { 13177, 10, -4 }, { -4395, 10, -4 }, { -4686, 10, -4 }, { 4575, 10, -4 }, { 7271, 10, -4 }, { -21125, 10, -4 }, { 15359, 10, -4 }, { 22504, 10, -4 }, { -7485, 10, -4 }, { -9459, 10, -4 } }, z { { -31907, 10, -4 }, { 25358, 10, -4 }, { 29361, 10, -4 }, { -24688, 10, -4 }, { -19129, 10, -4 }, { 6848, 10, -4 }, { 16585, 10, -4 }, { -6179, 10, -4 }, { -12321, 10, -4 }, { 11263, 10, -4 }, { 5507, 10, -4 }, { -334, 10, -4 }, { -808, 10, -4 }, { -21338, 10, -4 }, { 13599, 10, -4 }, { 18549, 10, -4 }, { -12342, 10, -4 }, { -3155, 10, -4 }, { 4855, 10, -4 }, { -1392, 10, -4 }, { 618, 10, -4 }, { -11493, 10, -4 }, { 77, 10, -2 }, { 8124, 10, -4 }, { -5059, 10, -4 }, { -12078, 10, -4 }, { 9105, 10, -4 }, { 7539, 10, -4 }, { -3654, 10, -4 }, { -2561, 10, -4 }, { 3427, 10, -4 }, { -699, 10, -4 }, { -20038, 10, -4 }, { 14666, 10, -4 }, { 15063, 10, -4 }, { -8161, 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 "0000218000000001" }, { 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 { 1440558, 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 { 112172, 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 { "10863032 1 17917439709259718438", "10906281 52 17131292215246516505", "11578080 2 17903031725542294436", "11640471 11 18335718125515509197", "12011746 2 15913330182213490097", "12236239 1 18335421283314514502", "12403814 3 18186799154469850725", "12788726 201 17560243505411432073", "13140716 1 17168720763565920932", "13583140 156 18114190761104414993", "14294032 229 17988644061575388637", "14840074 17 17386009494368693702", "15324884 4 16056018281542892483", "15840311 113 18116159866070918013", "19319366 153 18333730191428958539", "20511986 3 18335973225119407469", "20600515 1 17845637175780379353", "20691752 17 17970608887291081952", "21033648 29 15769763680562753099", "229495 10 18042669620912809684", "23557571 272 17703800265801742422", "23559900 14 17775015552876885934", "283562 15 15586855807404932516", "3472631 163 18343871021484279605", "34934 24 18411140229371175329", "4340502 62 17531541909951438147", "474 4 17895202124952725096", "59755656 520 17894916252362293010", "70251023 43 17461720584893864234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53267, 10, -2 }, { 989, 10, -2 }, { 255, 10, -2 }, { 228, 10, -2 }, { 2, 10, -2 }, { 163, 10, -2 }, { 34, 10, -2 }, { -51, 10, -1 }, { -36, 10, -2 }, { -13, 10, -1 }, { -23, 10, -2 }, { 77, 10, -2 }, { 49, 10, -2 }, { -262, 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 { 1162647, 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 { 2881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "36", "1 -0.52", "10 -0.52", "11 -0.52", "12 -0.52", "13 -0.6", "14 0.91", "15 0.91", "16 0.91", "17 0.91", "18 0.91", "19 0.91", "2 -0.52", "20 0.1", "21 0.1", "22 0.13", "23 0.13", "24 0.13", "25 0.13", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.52", "30 0.13", "31 0.13", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.52" } }, { 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 { 8, 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 { "22", "1 1 acceptor", "1 1 anion", "1 10 acceptor", "1 10 anion", "1 11 acceptor", "1 12 acceptor", "1 13 cation", "1 13 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "6 20 22 24 26 28 30 rings", "6 21 23 25 27 29 31 rings" } } }, count { heavy-atom 31, 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 1 } } }