PC-Compound ::= { id { id cid 7981 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 8, 10, 10, 4, 6, 7, 12, 10, 13, 14, 8, 9, 15, 16, 19, 20, 21, 22, 23, 24, 17, 18, 11, 25, 26, 27, 28, 29 }, order { 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 } }, 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 }, conformers { { x { { -1483, 10, -4 }, { 10509, 10, -4 }, { 29545, 10, -4 }, { 21303, 10, -4 }, { -24917, 10, -4 }, { 35303, 10, -4 }, { 20869, 10, -4 }, { -13357, 10, -4 }, { -37984, 10, -4 }, { 98, 10, -2 }, { -49586, 10, -4 }, { 37844, 10, -4 }, { 17447, 10, -4 }, { 27661, 10, -4 }, { -22518, 10, -4 }, { -25975, 10, -4 }, { -15472, 10, -4 }, { -11812, 10, -4 }, { 27502, 10, -4 }, { 42038, 10, -4 }, { 41079, 10, -4 }, { 12963, 10, -4 }, { 1621, 10, -3 }, { 27006, 10, -4 }, { -40231, 10, -4 }, { -36973, 10, -4 }, { -51075, 10, -4 }, { -47803, 10, -4 }, { -58839, 10, -4 } }, y { { 1163, 10, -4 }, { 18765, 10, -4 }, { -7488, 10, -4 }, { 2315, 10, -4 }, { -3246, 10, -4 }, { -655, 10, -4 }, { -19373, 10, -4 }, { 6066, 10, -4 }, { 1489, 10, -4 }, { 856, 10, -3 }, { -7597, 10, -4 }, { -11185, 10, -4 }, { -2607, 10, -4 }, { 10503, 10, -4 }, { -13403, 10, -4 }, { -3897, 10, -4 }, { 16182, 10, -4 }, { 639, 10, -3 }, { 2376, 10, -4 }, { -748, 10, -3 }, { 8226, 10, -4 }, { -16487, 10, -4 }, { -24094, 10, -4 }, { -26963, 10, -4 }, { 11699, 10, -4 }, { 1755, 10, -4 }, { -7803, 10, -4 }, { -17841, 10, -4 }, { -4029, 10, -4 } }, z { { -5021, 10, -4 }, { 3829, 10, -4 }, { -2, 10, -1 }, { -10488, 10, -4 }, { -2072, 10, -4 }, { 1043, 10, -3 }, { 2185, 10, -4 }, { 1291, 10, -4 }, { 423, 10, -3 }, { -288, 10, -3 }, { 493, 10, -4 }, { -8142, 10, -4 }, { -19501, 10, -4 }, { -14077, 10, -4 }, { 1314, 10, -4 }, { -12974, 10, -4 }, { -2368, 10, -4 }, { 1214, 10, -3 }, { 17488, 10, -4 }, { 1573, 10, -3 }, { 7663, 10, -4 }, { 9187, 10, -4 }, { -6528, 10, -4 }, { 7162, 10, -4 }, { 931, 10, -4 }, { 15142, 10, -4 }, { -10349, 10, -4 }, { 3915, 10, -4 }, { 5126, 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 "00001F2D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 56986, 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 { 15223, 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 { "11062470 55 13830134983858877557", "11987891 38 18334018306926125139", "12251169 10 18131067164619946261", "12616999 72 18041294209186799558", "12932764 1 18341332266626447765", "14123260 362 12468627289100668831", "14144814 61 18272375239486049291", "14251717 144 18334295357717411723", "14252887 29 17988651774181319174", "177051 138 18342461413280639543", "17834074 16 18114470036905155547", "20201158 50 18113341885934192418", "20281407 28 18334299738493928069", "20645477 70 18113338626286064559", "20871998 22 18270686350865701830", "21119208 17 11891332041108541843", "21501925 9 18343580750546032089", "22485316 2 18410854361159931007", "2255824 54 18337678640615654845", "42 15 18410857655373388851", "4990 188 13406794415335843249", "581208 293 18334296469876278594", "94968 8 18335426742160224238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 816, 10, -2 }, { 143, 10, -2 }, { 88, 10, -2 }, { 941, 10, -2 }, { 16, 10, -2 }, { 1, 10, -2 }, { 261, 10, -2 }, { 119, 10, -2 }, { -86, 10, -2 }, { 13, 10, -2 }, { -55, 10, -2 }, { -5, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 392036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1373, 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, 45, 11, 145, 28, 37, 47, 67, 21, 134, 137, 16, 30, 130, 140, 41, 54, 110, 119, 122, 51, 136, 74, 132, 87, 94, 57, 61, 20, 34, 77, 144, 86, 60, 104, 69, 148, 14, 113, 65, 80, 92, 108, 66, 72, 23, 138, 117, 7, 85, 88, 48, 29, 100, 75, 90, 46, 33, 56, 141, 124, 78, 10, 31, 13, 89, 93, 63, 109, 27, 40, 128, 123, 111, 22, 147, 129, 118, 97, 101, 71, 5, 15, 146, 91, 32, 53, 19, 114, 106, 83, 9, 76, 68, 133, 2, 81, 99, 121, 55, 12, 112, 4, 126, 18, 62, 95, 82, 120, 139, 58, 127, 79, 107, 135, 73, 131, 143, 50, 44, 49, 84, 70, 24, 42, 6, 8, 115, 116, 17, 142, 43, 59, 39, 25, 38, 3, 105, 102, 36, 96, 64, 26, 52, 98, 125, 103, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 -0.43", "10 0.66", "2 -0.57", "4 0.06", "8 0.28" } }, { 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 { 6, 10, 0 } }, { 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 { "3", "1 11 hydrophobe", "1 2 acceptor", "3 3 6 7 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 1 } }