PC-Compound ::= { id { id cid 3518 }, 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 { n, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 5, 6, 12, 13, 14, 14, 33, 34, 14, 35, 36, 7, 15, 16, 8, 17, 18, 9, 19, 20, 10, 21, 22, 11, 23, 24, 11, 25, 26, 27, 28, 13, 29, 30, 31, 32 }, order { single, single, single, single, 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, 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 { { -8292, 10, -4 }, { 28897, 10, -4 }, { 51733, 10, -4 }, { 38483, 10, -4 }, { -10123, 10, -4 }, { -18264, 10, -4 }, { -14446, 10, -4 }, { -32909, 10, -4 }, { -28256, 10, -4 }, { -36822, 10, -4 }, { -29624, 10, -4 }, { 5221, 10, -4 }, { 15535, 10, -4 }, { 38869, 10, -4 }, { -1757, 10, -3 }, { -1191, 10, -4 }, { -16576, 10, -4 }, { -16905, 10, -4 }, { -14432, 10, -4 }, { -6877, 10, -4 }, { -39119, 10, -4 }, { -35719, 10, -4 }, { -36109, 10, -4 }, { -29916, 10, -4 }, { -35522, 10, -4 }, { -4759, 10, -3 }, { -19871, 10, -4 }, { -35485, 10, -4 }, { 7258, 10, -4 }, { 6286, 10, -4 }, { 15275, 10, -4 }, { 13546, 10, -4 }, { 5364, 10, -3 }, { 59673, 10, -4 }, { 47004, 10, -4 }, { 29792, 10, -4 } }, y { { 6387, 10, -4 }, { 6933, 10, -4 }, { 3662, 10, -4 }, { -14851, 10, -4 }, { -2957, 10, -4 }, { 17144, 10, -4 }, { -16774, 10, -4 }, { 12617, 10, -4 }, { -1769, 10, -3 }, { 3609, 10, -4 }, { -9855, 10, -4 }, { 11998, 10, -4 }, { 951, 10, -4 }, { -1172, 10, -4 }, { 715, 10, -4 }, { -4111, 10, -4 }, { 23258, 10, -4 }, { 23794, 10, -4 }, { -23596, 10, -4 }, { -20689, 10, -4 }, { 21657, 10, -4 }, { 7897, 10, -4 }, { -1496, 10, -3 }, { -28297, 10, -4 }, { 912, 10, -3 }, { 1626, 10, -4 }, { -856, 10, -3 }, { -15934, 10, -4 }, { 17642, 10, -4 }, { 1906, 10, -3 }, { -6383, 10, -4 }, { -4293, 10, -4 }, { 13575, 10, -4 }, { -2505, 10, -4 }, { -20204, 10, -4 }, { -20069, 10, -4 } }, z { { 2012, 10, -4 }, { -259, 10, -4 }, { -2416, 10, -4 }, { -3501, 10, -4 }, { 13167, 10, -4 }, { 1691, 10, -4 }, { 8141, 10, -4 }, { 1416, 10, -4 }, { 1543, 10, -4 }, { -10296, 10, -4 }, { -11533, 10, -4 }, { 1901, 10, -4 }, { 1, 10, -2 }, { -1965, 10, -4 }, { 20341, 10, -4 }, { 19404, 10, -4 }, { -727, 10, -3 }, { 10325, 10, -4 }, { 16741, 10, -4 }, { 1221, 10, -4 }, { 838, 10, -4 }, { 10888, 10, -4 }, { 8677, 10, -4 }, { -768, 10, -4 }, { -19694, 10, -4 }, { -9454, 10, -4 }, { -16362, 10, -4 }, { -18558, 10, -4 }, { 11097, 10, -4 }, { -6439, 10, -4 }, { 8209, 10, -4 }, { -934, 10, -3 }, { -1435, 10, -4 }, { -3752, 10, -4 }, { -4779, 10, -4 }, { -3437, 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 "00000DBE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 320785, 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 { 20353, 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 17821447984452195812", "11127187 94 18261956348868985167", "11615757 297 15985101946668187624", "12555020 224 18263076626426546390", "15375358 24 18410292519371401530", "15775835 57 17385994053824114119", "17834072 14 18341043112174228664", "17870717 6 18342189842598688742", "18186145 218 17821999943357349253", "200 152 17346596382857352092", "20279233 1 18411987944947804538", "20645476 183 17385996291581528067", "20645477 70 17987801800749598646", "20871999 31 18337098013130750773", "22485316 2 18343301457671047184", "23402539 116 18409443652849389508", "23402655 69 18335980866029712012", "23403322 49 18342738524507390910", "23559900 14 18340761624582083392", "27216 239 9511469935209962047", "4175511 318 16660082196088948855", "4921388 177 17530972418298984235", "58051976 100 18410298020834150340", "93112 12 18335140916476419412", "9709674 26 18341900658308896118", "9882013 296 11167939173429593478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26819, 10, -2 }, { 851, 10, -2 }, { 179, 10, -2 }, { 98, 10, -2 }, { 1109, 10, -2 }, { 31, 10, -2 }, { -2, 10, -2 }, { 62, 10, -2 }, { 24, 10, -1 }, { -123, 10, -2 }, { -16, 10, -2 }, { -72, 10, -2 }, { 19, 10, -2 }, { 11, 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 { 512768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1604, 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 { 1, 46, 42, 87, 93, 92, 66, 99, 71, 51, 25, 101, 12, 106, 86, 90, 7, 74, 55, 72, 98, 62, 47, 91, 70, 10, 9, 64, 61, 76, 30, 78, 36, 58, 44, 94, 100, 31, 107, 40, 80, 82, 34, 57, 5, 105, 68, 15, 52, 16, 97, 26, 77, 60, 56, 81, 63, 18, 3, 24, 88, 4, 69, 65, 32, 2, 54, 21, 23, 6, 14, 83, 53, 73, 84, 96, 35, 39, 89, 45, 38, 11, 103, 43, 50, 104, 85, 8, 79, 41, 75, 20, 95, 17, 37, 27, 59, 67, 19, 29, 28, 102, 49, 48, 13, 33, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 -0.81", "12 0.27", "13 0.25", "14 0.55", "2 -0.7", "3 -0.85", "33 0.4", "34 0.4", "35 0.4", "36 0.4", "4 -0.85", "5 0.27", "6 0.27" } }, { 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 { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 1 cation", "1 3 donor", "1 4 donor", "4 2 3 4 14 cation" } } }, count { heavy-atom 14, 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 2 } }