PC-Compounds ::= { { id { id cid 23846 }, 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 }, element { o, o, n, 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, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 11, 3, 28, 11, 27, 5, 6, 12, 13, 7, 14, 15, 8, 16, 17, 9, 18, 19, 10, 20, 21, 11, 22, 23, 24, 25, 26 }, order { double, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -23672, 10, -4 }, { -40537, 10, -4 }, { -34033, 10, -4 }, { 18171, 10, -4 }, { 4816, 10, -4 }, { 29278, 10, -4 }, { -5697, 10, -4 }, { 42802, 10, -4 }, { -19045, 10, -4 }, { 53627, 10, -4 }, { -2571, 10, -3 }, { 16785, 10, -4 }, { 2139, 10, -3 }, { 142, 10, -3 }, { 6242, 10, -4 }, { 26291, 10, -4 }, { 30333, 10, -4 }, { -7215, 10, -4 }, { -2018, 10, -4 }, { 45702, 10, -4 }, { 42008, 10, -4 }, { -17658, 10, -4 }, { -25859, 10, -4 }, { 5488, 10, -3 }, { 51162, 10, -4 }, { 63208, 10, -4 }, { -34853, 10, -4 }, { -49032, 10, -4 } }, y { { -8993, 10, -4 }, { -13858, 10, -4 }, { -1518, 10, -4 }, { 5744, 10, -4 }, { 4684, 10, -4 }, { -2765, 10, -4 }, { 13937, 10, -4 }, { -1149, 10, -4 }, { 13394, 10, -4 }, { -923, 10, -3 }, { -247, 10, -4 }, { 2756, 10, -4 }, { 16234, 10, -4 }, { -5727, 10, -4 }, { 7328, 10, -4 }, { -13318, 10, -4 }, { -28, 10, -4 }, { 11158, 10, -4 }, { 24266, 10, -4 }, { 9421, 10, -4 }, { -4381, 10, -4 }, { 16134, 10, -4 }, { 20858, 10, -4 }, { -5968, 10, -4 }, { -19896, 10, -4 }, { -7967, 10, -4 }, { 4971, 10, -4 }, { -1179, 10, -3 } }, z { { -12304, 10, -4 }, { 8259, 10, -4 }, { 6934, 10, -4 }, { 4283, 10, -4 }, { -3121, 10, -4 }, { -1942, 10, -4 }, { 3104, 10, -4 }, { 5011, 10, -4 }, { -4314, 10, -4 }, { -1982, 10, -4 }, { -3927, 10, -4 }, { 14746, 10, -4 }, { 439, 10, -3 }, { -2799, 10, -4 }, { -13668, 10, -4 }, { -1696, 10, -4 }, { -12516, 10, -4 }, { 13605, 10, -4 }, { 2985, 10, -4 }, { 5088, 10, -4 }, { 15453, 10, -4 }, { -14842, 10, -4 }, { -5, 10, -3 }, { -12356, 10, -4 }, { -2003, 10, -4 }, { 3155, 10, -4 }, { 14678, 10, -4 }, { 4006, 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 "00005D2600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 54724, 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 { 25384, 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 { "10014705 185 9727625099188393466", "12032990 46 18410293605861094328", "12251169 10 17275106149825733641", "14123255 352 9439396930961251154", "14251710 61 18408044017760264314", "14251718 22 18114187437042073886", "14252887 29 17489311858888599862", "14455015 7 17917717847347761070", "15501527 24 12685093717658721515", "17834072 33 18334018302973796108", "17834074 16 18130506319548958694", "18342897 14 14549015486056381706", "20112054 13 13470690343150795652", "20279233 1 17632574911998555812", "20300324 65 13839982213970583447", "20621476 21 18200892694715631286", "20645464 45 16702305654751871541", "20671657 53 17748829622409721612", "20724930 31 18410294731094890808", "20767249 213 11887951047264110075", "20828058 44 18130504146216203368", "20871999 31 16370716041974917879", "21061003 4 17703501155694959513", "21293036 1 15791733001191274072", "22485316 2 18341886356209913172", "23402539 116 14923940128996107350", "23402655 69 13046210685082022351", "57265010 4 16056879152082005967" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20966, 10, -2 }, { 979, 10, -2 }, { 129, 10, -2 }, { 88, 10, -2 }, { 85, 10, -1 }, { 7, 10, -2 }, { -5, 10, -2 }, { -459, 10, -2 }, { 96, 10, -2 }, { -91, 10, -2 }, { 4, 10, -2 }, { -48, 10, -2 }, { -14, 10, -2 }, { 44, 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 { 378848, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 40, 24, 122, 108, 61, 3, 118, 124, 119, 1, 26, 111, 35, 106, 74, 41, 113, 117, 11, 116, 82, 14, 127, 128, 89, 15, 51, 39, 44, 154, 135, 96, 12, 7, 137, 38, 120, 8, 152, 112, 75, 141, 4, 33, 78, 73, 107, 155, 153, 5, 32, 21, 29, 134, 121, 66, 64, 105, 85, 54, 99, 60, 48, 55, 71, 79, 125, 67, 81, 23, 62, 93, 43, 130, 31, 68, 129, 52, 25, 115, 110, 19, 92, 98, 94, 16, 69, 133, 42, 65, 149, 57, 77, 131, 91, 47, 151, 148, 145, 109, 80, 142, 10, 90, 56, 59, 46, 123, 22, 36, 18, 147, 138, 45, 150, 101, 49, 27, 13, 140, 34, 102, 70, 126, 86, 84, 6, 146, 100, 72, 9, 17, 28, 88, 143, 144, 97, 132, 76, 104, 37, 114, 20, 50, 83, 103, 95, 139, 58, 136, 63, 30, 87, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.57", "11 0.57", "2 -0.44", "27 0.37", "28 0.4", "3 -0.39", "9 0.06" } }, { 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 { 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 { "5", "1 1 acceptor", "1 10 hydrophobe", "1 3 donor", "3 4 6 8 hydrophobe", "3 5 7 9 hydrophobe" } } }, count { heavy-atom 11, 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 } } }