PC-Compounds ::= { { id { id cid 4539 }, 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 }, element { f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 16, 19, 23, 41, 23, 8, 9, 12, 10, 11, 32, 13, 18, 20, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 14, 16, 14, 15, 33, 17, 19, 17, 34, 22, 35, 36, 21, 21, 37, 23, 38, 39, 40 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41 }, conformers { { x { { -21109, 10, -4 }, { 28988, 10, -4 }, { 5233, 10, -3 }, { 56358, 10, -4 }, { -30806, 10, -4 }, { -58499, 10, -4 }, { 15423, 10, -4 }, { -38982, 10, -4 }, { -35809, 10, -4 }, { -53663, 10, -4 }, { -50609, 10, -4 }, { -17056, 10, -4 }, { 59, 10, -2 }, { -7988, 10, -4 }, { 10295, 10, -4 }, { -12467, 10, -4 }, { 1209, 10, -4 }, { 107, 10, -2 }, { 24852, 10, -4 }, { 28903, 10, -4 }, { 34169, 10, -4 }, { 9126, 10, -4 }, { 48738, 10, -4 }, { -37925, 10, -4 }, { -35751, 10, -4 }, { -30298, 10, -4 }, { -34514, 10, -4 }, { -54999, 10, -4 }, { -59702, 10, -4 }, { -54386, 10, -4 }, { -51859, 10, -4 }, { -68274, 10, -4 }, { -11895, 10, -4 }, { 4604, 10, -4 }, { 1638, 10, -4 }, { 18145, 10, -4 }, { 35212, 10, -4 }, { 18548, 10, -4 }, { 1596, 10, -4 }, { 6018, 10, -4 }, { 62058, 10, -4 } }, y { { -26635, 10, -4 }, { -2297, 10, -3 }, { -11914, 10, -4 }, { 575, 10, -3 }, { -884, 10, -4 }, { 5568, 10, -4 }, { 15161, 10, -4 }, { -7432, 10, -4 }, { 12032, 10, -4 }, { -7768, 10, -4 }, { 1101, 10, -3 }, { -3487, 10, -4 }, { 4821, 10, -4 }, { 7042, 10, -4 }, { -8505, 10, -4 }, { -16502, 10, -4 }, { -19057, 10, -4 }, { 28864, 10, -4 }, { -1154, 10, -3 }, { 12068, 10, -4 }, { -124, 10, -4 }, { 35996, 10, -4 }, { -1493, 10, -4 }, { -1908, 10, -4 }, { -17711, 10, -4 }, { 15248, 10, -4 }, { 19684, 10, -4 }, { -14607, 10, -4 }, { -11676, 10, -4 }, { 20975, 10, -4 }, { 4742, 10, -4 }, { 4956, 10, -4 }, { 17067, 10, -4 }, { -29289, 10, -4 }, { 29583, 10, -4 }, { 34434, 10, -4 }, { 20821, 10, -4 }, { 36116, 10, -4 }, { 31146, 10, -4 }, { 46367, 10, -4 }, { -13155, 10, -4 } }, z { { -3503, 10, -4 }, { -2189, 10, -4 }, { -6774, 10, -4 }, { 7183, 10, -4 }, { -133, 10, -4 }, { 2392, 10, -4 }, { 2831, 10, -4 }, { 1017, 10, -3 }, { -4964, 10, -4 }, { 5936, 10, -4 }, { -8646, 10, -4 }, { -262, 10, -4 }, { 1254, 10, -4 }, { 133, 10, -3 }, { -506, 10, -4 }, { -1973, 10, -4 }, { -2101, 10, -4 }, { 4647, 10, -4 }, { -691, 10, -4 }, { 2597, 10, -4 }, { 1003, 10, -4 }, { -8622, 10, -4 }, { 1021, 10, -4 }, { 19599, 10, -4 }, { 12131, 10, -4 }, { -1389, 10, -3 }, { 2796, 10, -4 }, { -254, 10, -3 }, { 14198, 10, -4 }, { -11179, 10, -4 }, { -17567, 10, -4 }, { -443, 10, -4 }, { 2644, 10, -4 }, { -3451, 10, -4 }, { 10749, 10, -4 }, { 10508, 10, -4 }, { 3811, 10, -4 }, { -14205, 10, -4 }, { -14916, 10, -4 }, { -7018, 10, -4 }, { -7015, 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 "000011BB00000001" }, { 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 { 720128, 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 { 5591, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18335133241776037424", "10366900 7 17458341966303003155", "10688039 33 18113618941490016204", "10967382 1 18411981338771300942", "1100329 8 18339924934397012304", "11578080 2 16915081065773075106", "11646440 116 18273218603211412033", "12011746 2 18411982429576845892", "12035758 1 18409724079911933552", "12166972 35 18130506422522724425", "12293681 4 18040443187007546681", "12403259 415 18408597063814889885", "12507557 5 18411421722123958289", "12553582 1 18337941342675241410", "12788726 201 18261673650159008992", "12838862 33 18340466920905523864", "13140716 1 18196371648139092248", "13402501 40 18335135354757749341", "13533116 47 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356 17902506326487688778", "23559900 14 18343014540480409329", "3004659 81 18187086118773494174", "335352 9 18412544323205689366", "34934 24 18411692188978442538", "350125 39 18267026244361117299", "3545911 37 18342459248443217898", "4340502 62 17022624152320584642", "5104073 3 18268425909504153058", "59755656 215 18339365154784161502", "7495541 125 18040723609796117721", "7832392 63 18340761641281631566", "9709674 26 18265616678854663899", "9981440 41 17186152613954803736", "9999458 23 18186802525454441797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4335, 10, -1 }, { 1136, 10, -2 }, { 284, 10, -2 }, { 8, 10, -1 }, { 4, 10, 0 }, { 167, 10, -2 }, { -1, 10, -2 }, { -79, 10, -2 }, { -74, 10, -2 }, { -97, 10, -2 }, { 52, 10, -2 }, { 25, 10, -2 }, { 12, 10, -2 }, { 78, 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 { 93479, 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 { 2383, 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 "2010.05.05" }, value ivec { 1, 5, 3, 4, 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 { "27", "1 -0.19", "10 0.27", "11 0.27", "12 0.1", "13 0.1", "14 -0.15", "15 0.09", "16 0.19", "17 -0.15", "18 0.37", "19 0.47", "2 -0.57", "20 -0.05", "21 0.03", "23 0.71", "3 -0.65", "32 0.36", "33 0.15", "34 0.15", "37 0.15", "4 -0.57", "41 0.5", "5 -0.84", "6 -0.9", "7 -0.57", "8 0.37", "9 0.37" } }, { 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 { 42, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 7 cation", "3 3 4 23 anion", "6 12 13 14 15 16 17 rings", "6 5 6 8 9 10 11 rings", "6 7 13 15 19 20 21 rings" } } }, count { heavy-atom 23, 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 } } }