PC-Compounds ::= { { id { id cid 52659207 }, 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 { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 18, 18, 18 }, aid2 { 9, 16, 7, 15, 17, 18, 11, 17, 9, 11, 19, 8, 11, 12, 14, 10, 13, 17, 15, 20, 16, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -11019, 10, -4 }, { 22041, 10, -4 }, { -40831, 10, -4 }, { 16429, 10, -4 }, { -18829, 10, -4 }, { 715, 10, -4 }, { 25042, 10, -4 }, { 38669, 10, -4 }, { -11388, 10, -4 }, { -24266, 10, -4 }, { 13734, 10, -4 }, { 4441, 10, -3 }, { -33956, 10, -4 }, { 45917, 10, -4 }, { 33881, 10, -4 }, { -28117, 10, -4 }, { -27304, 10, -4 }, { -45127, 10, -4 }, { 183, 10, -4 }, { 549, 10, -2 }, { -44696, 10, -4 }, { 43457, 10, -4 }, { 43349, 10, -4 }, { 56757, 10, -4 }, { 33176, 10, -4 }, { -33074, 10, -4 }, { -56056, 10, -4 }, { -41431, 10, -4 }, { -41629, 10, -4 } }, y { { -25668, 10, -4 }, { 15138, 10, -4 }, { 12794, 10, -4 }, { -19724, 10, -4 }, { 1956, 10, -3 }, { -2157, 10, -4 }, { 1883, 10, -4 }, { 15, 10, -4 }, { -8548, 10, -4 }, { -3655, 10, -4 }, { -7765, 10, -4 }, { 12951, 10, -4 }, { -141, 10, -2 }, { -12827, 10, -4 }, { 21804, 10, -4 }, { -26576, 10, -4 }, { 10425, 10, -4 }, { 2645, 10, -3 }, { 8005, 10, -4 }, { 1555, 10, -3 }, { -12731, 10, -4 }, { -18791, 10, -4 }, { -1862, 10, -3 }, { -11274, 10, -4 }, { 32582, 10, -4 }, { -36181, 10, -4 }, { 26586, 10, -4 }, { 31523, 10, -4 }, { 31528, 10, -4 } }, z { { 157, 10, -4 }, { 176, 10, -4 }, { -159, 10, -4 }, { -197, 10, -4 }, { 81, 10, -4 }, { 289, 10, -4 }, { 47, 10, -4 }, { -114, 10, -4 }, { 158, 10, -4 }, { 25, 10, -4 }, { 112, 10, -4 }, { -78, 10, -4 }, { -78, 10, -4 }, { -28, 10, -3 }, { 1, 10, -2 }, { -21, 10, -4 }, { -9, 10, -4 }, { -21, 10, -3 }, { 396, 10, -4 }, { -169, 10, -4 }, { -19, 10, -3 }, { 8565, 10, -4 }, { -9208, 10, -4 }, { -331, 10, -4 }, { 188, 10, -4 }, { -76, 10, -4 }, { -33, 10, -3 }, { -9169, 10, -4 }, { 8826, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0323840700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 322738, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "10498660 4 18410855477345448045", "10608611 8 18411981398964094642", "10616163 171 18339364183525167486", "10646746 165 18410856594474359692", "11405975 8 18408601453091819810", "12107183 9 18191296075370283466", "12173636 292 18339357564980603623", "12390115 104 18270982171376234881", "12403260 363 18337380660390868214", "12500047 106 18411696578112875873", "12633257 1 18262790766493415568", "12769317 202 17978495448275046293", "138480 1 17185594612109077027", "14123255 52 18337389323503304629", "14790565 3 18197505021954649161", "15196674 1 18410855477614200448", "15442244 35 18409445882596526114", "1741750 31 18341896264425132659", "17492 89 18337954597034780242", "17834072 32 18411420566471897729", "18186145 218 18113611292411276326", "20510252 161 18341335607873757115", "20645477 56 18336552629445506455", "20645477 70 17059793164831272854", "21065198 57 18410856581489237398", "21267235 1 18337680813879876698", "21524375 3 18189338961741655123", "21652331 79 18266461086298607739", "221490 88 18338525235137358258", "22182937 141 18413114948455767529", "2306618 200 18202012061575796315", "23227448 37 18411981360467729317", "23402539 116 18342449344216686263", "23402655 69 18410856577431738036", "23557571 272 18271818967827056325", "23558518 356 18188495782025530635", "23559900 14 18272088237129619462", "245318 6 16305149105626622244", "335352 9 18338797793577028126", "3545911 37 18411984637121535477", "4028521 119 18261945340783312239", "4214541 1 18410574002727004674", "474 4 18196934375313513121", "5104073 3 18409447003276860722", "559249 180 18338513045899086826", "58051976 100 18408886209244449662", "633830 44 17530688723261699906", "7097593 13 17970327244858379754", "77779 3 18410294752543418326", "7832392 63 18409164402997729004", "9709674 26 18413113883056458390" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34582, 10, -2 }, { 959, 10, -2 }, { 314, 10, -2 }, { 6, 10, -1 }, { 368, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { 408, 10, -2 }, { -8, 10, -2 }, { -268, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 726851, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 58, 64, 69, 25, 63, 85, 3, 76, 37, 54, 2, 30, 39, 84, 48, 20, 68, 62, 36, 9, 19, 74, 73, 40, 67, 11, 10, 88, 60, 7, 79, 8, 81, 34, 65, 47, 12, 49, 82, 18, 87, 46, 77, 38, 13, 26, 41, 29, 21, 43, 15, 59, 75, 50, 78, 55, 6, 27, 14, 80, 71, 23, 52, 35, 33, 5, 83, 44, 24, 66, 28, 16, 31, 61, 57, 56, 4, 53, 45, 22, 51, 42, 86, 70, 17, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.09", "11 0.71", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.01", "16 -0.11", "17 0.81", "18 0.28", "19 0.37", "2 -0.28", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "3 -0.43", "4 -0.57", "5 -0.57", "6 -0.49", "7 0.05", "8 -0.18", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 9 10 13 16 rings", "5 2 7 8 12 15 rings" } } }, count { heavy-atom 18, 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 4 } } }