PC-Compounds ::= { { id { id cid 4793 }, 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 { cl, s, s, p, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 17, 4, 11, 4, 6, 7, 12, 13, 18, 19, 13, 10, 11, 13, 12, 14, 22, 23, 15, 16, 24, 17, 25, 17, 26, 20, 27, 28, 21, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 60954, 10, -4 }, { -13125, 10, -4 }, { -44034, 10, -4 }, { -32511, 10, -4 }, { 26401, 10, -4 }, { -39788, 10, -4 }, { -30591, 10, -4 }, { 539, 10, -3 }, { 8374, 10, -4 }, { 19641, 10, -4 }, { -492, 10, -3 }, { 30264, 10, -4 }, { 12485, 10, -4 }, { 21234, 10, -4 }, { 43156, 10, -4 }, { 34215, 10, -4 }, { 45086, 10, -4 }, { -43673, 10, -4 }, { -24451, 10, -4 }, { -50109, 10, -4 }, { -23999, 10, -4 }, { -4768, 10, -4 }, { -10652, 10, -4 }, { 1291, 10, -3 }, { 51413, 10, -4 }, { 3582, 10, -3 }, { -34878, 10, -4 }, { -50812, 10, -4 }, { -30192, 10, -4 }, { -1431, 10, -3 }, { -53227, 10, -4 }, { -58858, 10, -4 }, { -4313, 10, -3 }, { -19313, 10, -4 }, { -18366, 10, -4 }, { -34098, 10, -4 } }, y { { -15119, 10, -4 }, { 1516, 10, -4 }, { -12072, 10, -4 }, { -5859, 10, -4 }, { 22983, 10, -4 }, { 552, 10, -3 }, { -17248, 10, -4 }, { 32096, 10, -4 }, { 8878, 10, -4 }, { 997, 10, -4 }, { 3879, 10, -4 }, { 967, 10, -3 }, { 22148, 10, -4 }, { -12703, 10, -4 }, { 5095, 10, -4 }, { -17572, 10, -4 }, { -8749, 10, -4 }, { 17927, 10, -4 }, { -29651, 10, -4 }, { 26446, 10, -4 }, { -38181, 10, -4 }, { -5425, 10, -4 }, { 11285, 10, -4 }, { -19536, 10, -4 }, { 12025, 10, -4 }, { -2833, 10, -3 }, { 23022, 10, -4 }, { 16245, 10, -4 }, { -34817, 10, -4 }, { -2791, 10, -3 }, { 3612, 10, -3 }, { 21384, 10, -4 }, { 28147, 10, -4 }, { -47851, 10, -4 }, { -33119, 10, -4 }, { -39887, 10, -4 } }, z { { -4078, 10, -4 }, { -11058, 10, -4 }, { -2094, 10, -3 }, { -6324, 10, -4 }, { 357, 10, -4 }, { 2893, 10, -4 }, { 5253, 10, -4 }, { 3157, 10, -4 }, { 2956, 10, -4 }, { 1476, 10, -4 }, { 4819, 10, -4 }, { -58, 10, -4 }, { 2275, 10, -4 }, { 1371, 10, -4 }, { -1794, 10, -4 }, { -376, 10, -4 }, { -1946, 10, -4 }, { -277, 10, -3 }, { 2162, 10, -4 }, { 7962, 10, -4 }, { 1466, 10, -3 }, { 10568, 10, -4 }, { 10486, 10, -4 }, { 2554, 10, -4 }, { -299, 10, -3 }, { -513, 10, -4 }, { -6811, 10, -4 }, { -10881, 10, -4 }, { -558, 10, -3 }, { -1548, 10, -4 }, { 3928, 10, -4 }, { 12173, 10, -4 }, { 16228, 10, -4 }, { 12627, 10, -4 }, { 2257, 10, -3 }, { 18534, 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 "000012B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 318806, 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 { 15335, 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 { "10906281 52 18199766755683849988", "11036077 3 18263088721687194867", "12549972 3 18129934697697572465", "12553582 1 18337099077855313514", "12596602 18 15482381049630773326", "12633257 1 18261943055750181115", "12788726 201 18055632811348838344", "13533116 47 18197490930229332055", "14251757 5 18335423426255301460", "15880784 105 16845281774498647846", "20286276 3 18264498458064120160", "20645477 70 18270389628602330726", "20681677 155 18410573946560211730", "221357 26 18338794623902005175", "221490 88 18192436479381716610", "23402539 116 18272364240069607678", "23559900 14 18266448996408683665", "335352 9 18339644438641339684", "4214541 1 18412262826886166605", "5104073 3 18412258458746236736", "543358 83 18410576150147414160", "5486654 36 18334303088626675459", "559249 180 18272084951073170535", "59755656 520 18260545607327131839", "9709674 26 18266171923710466287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41713, 10, -2 }, { 1185, 10, -2 }, { 376, 10, -2 }, { 115, 10, -2 }, { 387, 10, -2 }, { 85, 10, -2 }, { 34, 10, -2 }, { 128, 10, -2 }, { 19, 10, -1 }, { -322, 10, -2 }, { -157, 10, -2 }, { -164, 10, -2 }, { 67, 10, -2 }, { -7, 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 { 80962, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2585, 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 "2012.02.08" }, value ivec { 1, 7, 20, 15, 39, 36, 31, 11, 25, 10, 42, 33, 29, 37, 26, 16, 18, 12, 19, 40, 43, 32, 28, 8, 21, 24, 30, 17, 41, 13, 38, 27, 4, 9, 23, 14, 3, 5, 6, 34, 22, 35, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.12", "11 0.53", "12 0.08", "13 0.78", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 0.28", "19 0.28", "2 -0.48", "24 0.15", "25 0.15", "26 0.15", "3 -0.68", "4 1.47", "5 -0.23", "6 -0.55", "7 -0.55", "8 -0.57", "9 -0.48" } }, { 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 { 7, 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 { "3", "1 8 acceptor", "5 5 9 10 12 13 rings", "6 10 12 14 15 16 17 rings" } } }, count { heavy-atom 21, 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 } } }