PC-Compounds ::= { { id { id cid 6205 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 7, 9, 8, 23, 8, 6, 16, 17, 6, 7, 11, 12, 8, 13, 14, 15, 10, 18, 19, 20, 21, 22 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 8, below 13, parity any, type tetrahedral } }, 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 }, conformers { { x { { 18357, 10, -4 }, { -8518, 10, -4 }, { -27037, 10, -4 }, { -27406, 10, -4 }, { -6512, 10, -4 }, { -14466, 10, -4 }, { 6963, 10, -4 }, { -17507, 10, -4 }, { 32307, 10, -4 }, { 43819, 10, -4 }, { -4869, 10, -4 }, { -12506, 10, -4 }, { -9263, 10, -4 }, { 544, 10, -3 }, { 11708, 10, -4 }, { -32415, 10, -4 }, { -25893, 10, -4 }, { 35592, 10, -4 }, { 29122, 10, -4 }, { 40953, 10, -4 }, { 47433, 10, -4 }, { 52204, 10, -4 }, { -10602, 10, -4 } }, y { { -5224, 10, -4 }, { 17734, 10, -4 }, { 113, 10, -2 }, { -11858, 10, -4 }, { -13678, 10, -4 }, { -5398, 10, -4 }, { -7758, 10, -4 }, { 847, 10, -3 }, { 1591, 10, -4 }, { 4821, 10, -4 }, { -23775, 10, -4 }, { -14966, 10, -4 }, { -4564, 10, -4 }, { 1784, 10, -4 }, { -14606, 10, -4 }, { -6828, 10, -4 }, { -21283, 10, -4 }, { -5684, 10, -4 }, { 10696, 10, -4 }, { 12272, 10, -4 }, { -4128, 10, -4 }, { 8941, 10, -4 }, { 26683, 10, -4 } }, z { { 4693, 10, -4 }, { 4039, 10, -4 }, { -7341, 10, -4 }, { 7614, 10, -4 }, { -4998, 10, -4 }, { 5196, 10, -4 }, { -9235, 10, -4 }, { -188, 10, -4 }, { -4556, 10, -4 }, { 4776, 10, -4 }, { -994, 10, -4 }, { -14119, 10, -4 }, { 1479, 10, -3 }, { -14379, 10, -4 }, { -16347, 10, -4 }, { 14933, 10, -4 }, { 1119, 10, -3 }, { -12046, 10, -4 }, { -9728, 10, -4 }, { 12276, 10, -4 }, { 9958, 10, -4 }, { -937, 10, -4 }, { 604, 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 "0000183D0000001A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 80782, 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 { 35579, 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 { "12932764 1 18060415841975851298", "14390081 3 18343021051945975518", "15775835 57 18114180796389884752", "17846911 113 18342736286723902120", "21293036 1 17346872356149748654", "75552 356 18259988184189323462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19293, 10, -2 }, { 601, 10, -2 }, { 148, 10, -2 }, { 92, 10, -2 }, { 603, 10, -2 }, { 26, 10, -2 }, { -4, 10, -2 }, { 127, 10, -2 }, { 71, 10, -2 }, { -96, 10, -2 }, { -2, 10, -2 }, { -5, 10, -2 }, { -11, 10, -2 }, { 42, 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 { 341283, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1266, 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 { 26, 137, 4, 53, 122, 69, 135, 96, 114, 9, 38, 131, 54, 129, 109, 25, 75, 95, 78, 100, 107, 67, 116, 14, 128, 130, 50, 139, 99, 136, 58, 28, 119, 85, 94, 16, 76, 90, 87, 127, 113, 23, 18, 124, 81, 10, 123, 92, 120, 105, 84, 112, 79, 83, 62, 82, 60, 132, 19, 27, 88, 93, 77, 125, 45, 138, 106, 1, 34, 39, 121, 118, 115, 66, 103, 97, 111, 61, 33, 12, 133, 65, 32, 80, 5, 3, 47, 57, 36, 134, 98, 29, 2, 49, 104, 91, 22, 52, 102, 21, 17, 31, 117, 64, 44, 6, 126, 59, 74, 42, 41, 20, 110, 15, 7, 56, 13, 40, 35, 89, 11, 55, 24, 71, 68, 43, 73, 48, 37, 108, 46, 8, 63, 101, 30, 70, 51, 72, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.46", "16 0.36", "17 0.36", "2 -0.65", "23 0.5", "3 -0.57", "4 -0.99", "6 0.33", "7 0.23", "8 0.66", "9 0.23" } }, { 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 { 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 8 anion", "4 1 5 7 9 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }