PC-Compounds ::= { { id { id cid 53377413 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 9, 16, 9, 10, 29, 13, 17, 16, 18, 34, 7, 8, 9, 24, 8, 25, 26, 27, 28, 11, 12, 13, 14, 15, 30, 16, 19, 31, 19, 32, 18, 21, 20, 33, 22, 35, 23, 36, 23, 37, 38 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -39436, 10, -4 }, { 73, 10, -2 }, { -17856, 10, -4 }, { 9446, 10, -4 }, { 25712, 10, -4 }, { -21345, 10, -4 }, { -24352, 10, -4 }, { -10642, 10, -4 }, { -27293, 10, -4 }, { -20106, 10, -4 }, { -9514, 10, -4 }, { -33186, 10, -4 }, { 4488, 10, -4 }, { -11999, 10, -4 }, { -35674, 10, -4 }, { 12596, 10, -4 }, { 2277, 10, -3 }, { 3103, 10, -3 }, { -25079, 10, -4 }, { 44328, 10, -4 }, { 28033, 10, -4 }, { 49458, 10, -4 }, { 4132, 10, -3 }, { -20579, 10, -4 }, { -30531, 10, -4 }, { -25547, 10, -4 }, { -2625, 10, -4 }, { -7655, 10, -4 }, { -8152, 10, -4 }, { -41935, 10, -4 }, { -3849, 10, -4 }, { -45853, 10, -4 }, { -27015, 10, -4 }, { 31678, 10, -4 }, { 50722, 10, -4 }, { 21811, 10, -4 }, { 59788, 10, -4 }, { 45318, 10, -4 } }, y { { -1632, 10, -3 }, { 2664, 10, -3 }, { -6929, 10, -4 }, { 1408, 10, -4 }, { 14155, 10, -4 }, { -30092, 10, -4 }, { -42418, 10, -4 }, { -36334, 10, -4 }, { -17023, 10, -4 }, { 6293, 10, -4 }, { 15242, 10, -4 }, { 10502, 10, -4 }, { 11105, 10, -4 }, { 28401, 10, -4 }, { 23661, 10, -4 }, { 18184, 10, -4 }, { -2501, 10, -4 }, { 3829, 10, -4 }, { 3261, 10, -3 }, { -76, 10, -4 }, { -12934, 10, -4 }, { -10487, 10, -4 }, { -16917, 10, -4 }, { -31403, 10, -4 }, { -4152, 10, -3 }, { -51756, 10, -4 }, { -41563, 10, -4 }, { -31469, 10, -4 }, { -9458, 10, -4 }, { 4233, 10, -4 }, { 35478, 10, -4 }, { 26953, 10, -4 }, { 42851, 10, -4 }, { 18618, 10, -4 }, { 487, 10, -3 }, { -18027, 10, -4 }, { -13598, 10, -4 }, { -25031, 10, -4 } }, z { { -339, 10, -3 }, { -1757, 10, -3 }, { -2729, 10, -4 }, { 73, 10, -2 }, { -1164, 10, -3 }, { -8932, 10, -4 }, { -919, 10, -4 }, { -467, 10, -4 }, { -4703, 10, -4 }, { 1202, 10, -4 }, { 2706, 10, -4 }, { 3602, 10, -4 }, { 234, 10, -4 }, { 661, 10, -3 }, { 7506, 10, -4 }, { -10503, 10, -4 }, { 5411, 10, -4 }, { -3875, 10, -4 }, { 9009, 10, -4 }, { -5565, 10, -4 }, { 13094, 10, -4 }, { 2151, 10, -4 }, { 11468, 10, -4 }, { -1968, 10, -3 }, { 7931, 10, -4 }, { -6277, 10, -4 }, { -5538, 10, -4 }, { 8739, 10, -4 }, { -4416, 10, -4 }, { 2677, 10, -4 }, { 7891, 10, -4 }, { 9384, 10, -4 }, { 12064, 10, -4 }, { -18545, 10, -4 }, { -12826, 10, -4 }, { 20413, 10, -4 }, { 901, 10, -4 }, { 1748, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E798500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 729924, 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 { 40628, 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 { "10616163 171 18412546517929300198", "1100329 8 18339922718795404075", "11578080 2 18117532163371496628", "12236239 1 18189343376567862545", "12553582 1 18196934589898594347", "12788726 201 18341342187863718607", "12839892 36 18267881484383054057", "13140716 1 18196090160631433619", "13583140 156 17059757941767262258", "13631057 29 18195529422833563492", "138480 1 16611391109743212779", "14081887 123 18198604709395554816", "15042514 8 18412550920576298595", "15099037 8 18337111279794000452", "16120349 306 18193544571900632530", "16752209 62 18341319042548769579", "19141452 34 18338235943156294184", "19591789 44 17691409607397070974", "20291156 8 18265329688934145398", "20602899 9 18048569578838394589", "20775438 99 16616684717624667607", "21133410 38 14953810995397523138", "21452121 199 18052245486569422928", "21634736 98 18189898802117901942", "23184049 29 18197494236789679625", "23557571 272 18131355245457078112", "23559900 14 17845098368439716484", "23598288 3 18264508311204276971", "23598291 2 18260554419898312412", "23728640 28 18412266099529946691", "4017518 198 17983853376652581174", "463206 1 17617095154216797578", "469060 322 13840847598351969243", "532947 4 17548416999444658759", "5385378 56 17550397237367710201", "58807428 26 18054803784208830113", "602551 16 18271520906261726410", "6992083 37 18262242101327414389", "7064713 232 18197487425193081794", "90525 40 18337114445364219681", "9795274 37 17757828205606885683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44665, 10, -2 }, { 801, 10, -2 }, { 476, 10, -2 }, { 114, 10, -2 }, { 7, 10, 0 }, { 381, 10, -2 }, { 12, 10, -2 }, { 149, 10, -2 }, { -11, 10, -1 }, { -58, 10, -1 }, { 3, 10, -1 }, { 57, 10, -2 }, { -39, 10, -2 }, { -216, 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 { 98419, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2386, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 4, 7, 15, 14, 3, 16, 13, 11, 10, 8, 9, 5, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.12", "11 0.09", "12 -0.15", "13 0.36", "14 -0.15", "15 -0.15", "16 0.63", "17 0.18", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.1", "25 0.1", "26 0.1", "27 0.1", "28 0.1", "29 0.37", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.63", "5 -0.55", "6 -0.1", "7 -0.2", "8 -0.2", "9 0.63" } }, { 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 { 46, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 10 11 12 14 15 19 rings", "6 17 18 20 21 22 23 rings", "6 4 5 13 16 17 18 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 18 } } }