PC-Compounds ::= { { id { id cid 54718632 }, 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 }, element { o, o, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22 }, aid2 { 8, 34, 9, 5, 9, 10, 7, 8, 9, 6, 12, 8, 13, 11, 23, 24, 18, 25, 26, 16, 17, 14, 27, 15, 28, 15, 29, 30, 19, 31, 20, 32, 22, 33, 21, 35, 21, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, 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 }, conformers { { x { { 1941, 10, -4 }, { 6982, 10, -4 }, { -12598, 10, -4 }, { 5195, 10, -4 }, { -20633, 10, -4 }, { -15702, 10, -4 }, { 18946, 10, -4 }, { -218, 10, -3 }, { -14, 10, -4 }, { -1783, 10, -3 }, { 29713, 10, -4 }, { -33478, 10, -4 }, { -23943, 10, -4 }, { -41408, 10, -4 }, { -36669, 10, -4 }, { 38231, 10, -4 }, { 31207, 10, -4 }, { -28189, 10, -4 }, { 48244, 10, -4 }, { 41219, 10, -4 }, { 49738, 10, -4 }, { -38771, 10, -4 }, { 19267, 10, -4 }, { 21252, 10, -4 }, { -21441, 10, -4 }, { -9732, 10, -4 }, { -37753, 10, -4 }, { -20535, 10, -4 }, { -51284, 10, -4 }, { -42823, 10, -4 }, { 37196, 10, -4 }, { 2476, 10, -3 }, { -26863, 10, -4 }, { 11184, 10, -4 }, { 54878, 10, -4 }, { 42399, 10, -4 }, { 57537, 10, -4 }, { -4053, 10, -3 }, { -4586, 10, -3 } }, y { { 27327, 10, -4 }, { -19775, 10, -4 }, { -10054, 10, -4 }, { 3558, 10, -4 }, { 1703, 10, -4 }, { 14076, 10, -4 }, { 3086, 10, -4 }, { 14647, 10, -4 }, { -9766, 10, -4 }, { -22862, 10, -4 }, { 1235, 10, -4 }, { 1122, 10, -4 }, { 25448, 10, -4 }, { 12539, 10, -4 }, { 24689, 10, -4 }, { -9787, 10, -4 }, { 10538, 10, -4 }, { -27736, 10, -4 }, { -11506, 10, -4 }, { 8821, 10, -4 }, { -2201, 10, -4 }, { -35101, 10, -4 }, { -4968, 10, -4 }, { 12086, 10, -4 }, { -21893, 10, -4 }, { -3024, 10, -3 }, { -8044, 10, -4 }, { 35151, 10, -4 }, { 119, 10, -2 }, { 33605, 10, -4 }, { -17121, 10, -4 }, { 19252, 10, -4 }, { -25547, 10, -4 }, { 27084, 10, -4 }, { -20087, 10, -4 }, { 16078, 10, -4 }, { -3534, 10, -4 }, { -37808, 10, -4 }, { -38532, 10, -4 } }, z { { 11104, 10, -4 }, { 645, 10, -3 }, { -1297, 10, -4 }, { 9165, 10, -4 }, { -279, 10, -3 }, { 1742, 10, -4 }, { 15313, 10, -4 }, { 7555, 10, -4 }, { 4734, 10, -4 }, { -6031, 10, -4 }, { 5032, 10, -4 }, { -8532, 10, -4 }, { 75, 10, -3 }, { -9611, 10, -4 }, { -4909, 10, -4 }, { 5757, 10, -4 }, { -5251, 10, -4 }, { 3545, 10, -4 }, { -3802, 10, -4 }, { -1481, 10, -3 }, { -14085, 10, -4 }, { -3, 10, -3 }, { 22778, 10, -4 }, { 2112, 10, -3 }, { -1633, 10, -3 }, { -6321, 10, -4 }, { -12445, 10, -4 }, { 4297, 10, -4 }, { -14082, 10, -4 }, { -5654, 10, -4 }, { 13709, 10, -4 }, { -5946, 10, -4 }, { 14119, 10, -4 }, { 14012, 10, -4 }, { -3238, 10, -4 }, { -22804, 10, -4 }, { -21525, 10, -4 }, { -10382, 10, -4 }, { 7425, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342F0A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 625432, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30469, 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 { "10764073 3 14899810160718865379", "11578080 2 17630880697750487625", "12363563 72 16558750083909037824", "12714826 92 18201162155892893226", "12788726 201 18115304625780132667", "13140716 1 18195507406889428177", "14115302 16 18339075995720249504", "14251757 5 18411421708922532109", "14251764 30 17973457773464149259", "14790565 3 18125445198723069561", "15842332 3 17604691309971384122", "16752209 62 18341320115704920842", "16945 1 18339342137795543505", "17492 89 18410015455416573782", "19591789 44 18267019634485661099", "19862831 5 18339642244150642216", "20600515 1 18197469927533949584", "20645476 183 18261951834800094357", "20645477 70 16630517445531633204", "20871999 31 18337111258414070486", "22182313 1 18056746839812996392", "22393880 68 18410867572922380726", "22849339 104 18340499905837873175", "22907989 373 18341060704059846357", "22950370 63 18193567893789638787", "2334 1 17761752354606846577", "23366157 5 17469882182708306059", "23526113 38 17631716270663338408", "23557571 272 18268702991050923448", "23559900 14 18272645737101682912", "23566358 2 18123183769101797204", "2748010 2 17907833430776275193", "3759504 43 17968098577796078915", "394222 165 17536026667409750529", "4058900 60 17973722468646718421", "44062 13 18341616997136030622", "474 4 17604433994422816768", "4921388 177 18341620299559270373", "59554788 170 17979074108943983951", "6049 1 18130219492399230745", "7164475 11 18336547217760560574", "7237137 82 18334862761271896223", "9709674 26 18129365146126630944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43603, 10, -2 }, { 929, 10, -2 }, { 334, 10, -2 }, { 121, 10, -2 }, { 718, 10, -2 }, { 145, 10, -2 }, { 5, 10, -2 }, { 128, 10, -2 }, { 395, 10, -2 }, { -509, 10, -2 }, { -22, 10, -2 }, { 9, 10, -1 }, { -27, 10, -2 }, { 13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 949003, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 235, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 33, 21, 10, 26, 13, 14, 31, 9, 30, 19, 28, 12, 3, 25, 20, 23, 29, 24, 5, 11, 8, 32, 27, 6, 18, 15, 16, 22, 4, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.53", "10 0.44", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.29", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.12", "5 0.12", "6 0.03", "7 0.28", "8 0.05", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "6 11 16 17 19 20 21 rings", "6 3 4 5 6 8 9 rings", "6 5 6 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 } } }