PC-Compounds ::= { { id { id cid 1549101 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11 }, aid2 { 12, 13, 12, 13, 10, 22, 23, 24, 11, 25, 26, 27, 8, 9, 14, 15, 10, 16, 17, 11, 18, 19, 12, 20, 13, 21 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 8, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 13, bottom 9, below 21, parity counterclockwise, 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, 24, 25, 26, 27 }, conformers { { x { { -30322, 10, -4 }, { 27964, 10, -4 }, { -27572, 10, -4 }, { 37791, 10, -4 }, { -35663, 10, -4 }, { 23623, 10, -4 }, { 439, 10, -4 }, { -12272, 10, -4 }, { 11874, 10, -4 }, { -24082, 10, -4 }, { 25175, 10, -4 }, { -27748, 10, -4 }, { 30794, 10, -4 }, { -1567, 10, -4 }, { 3235, 10, -4 }, { -10233, 10, -4 }, { -14836, 10, -4 }, { 8823, 10, -4 }, { 1347, 10, -3 }, { -21935, 10, -4 }, { 32731, 10, -4 }, { -33433, 10, -4 }, { -38472, 10, -4 }, { -43868, 10, -4 }, { 32629, 10, -4 }, { 17063, 10, -4 }, { 20211, 10, -4 } }, y { { -13157, 10, -4 }, { 1363, 10, -3 }, { -13126, 10, -4 }, { -6943, 10, -4 }, { 15393, 10, -4 }, { -15504, 10, -4 }, { 2815, 10, -4 }, { 10538, 10, -4 }, { 594, 10, -3 }, { 7038, 10, -4 }, { -912, 10, -4 }, { -7884, 10, -4 }, { 2171, 10, -4 }, { -7948, 10, -4 }, { 5397, 10, -4 }, { 2131, 10, -3 }, { 831, 10, -3 }, { 3224, 10, -4 }, { 16802, 10, -4 }, { 10451, 10, -4 }, { 2527, 10, -4 }, { 25434, 10, -4 }, { 13083, 10, -4 }, { 13937, 10, -4 }, { -20398, 10, -4 }, { -20047, 10, -4 }, { -17136, 10, -4 } }, z { { 7645, 10, -4 }, { -10114, 10, -4 }, { -15037, 10, -4 }, { -10835, 10, -4 }, { 1255, 10, -4 }, { 11354, 10, -4 }, { 207, 10, -3 }, { 5837, 10, -4 }, { 11819, 10, -4 }, { -3277, 10, -4 }, { 8402, 10, -4 }, { -3533, 10, -4 }, { -5586, 10, -4 }, { 2245, 10, -4 }, { -8198, 10, -4 }, { 5301, 10, -4 }, { 16278, 10, -4 }, { 22009, 10, -4 }, { 11948, 10, -4 }, { -13476, 10, -4 }, { 15573, 10, -4 }, { 986, 10, -4 }, { 1088, 10, -3 }, { -4779, 10, -4 }, { 1047, 10, -3 }, { 4867, 10, -4 }, { 20922, 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 "0017A32D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 178895, 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 { 50856, 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 { "10751810 167 18341338824582572500", "12932764 1 18272928349490125689", "13296908 3 17632290198479184785", "18186145 218 17240482511513513536", "20279233 1 17275094024964193544", "20281407 28 17561365092864802656", "20645476 183 18334579023074481439", "20645477 70 15769770209182120348", "20711983 138 16702304520627122433", "21639500 275 17168144597913844596", "22169311 21 17132103650131453134", "22485316 2 17775002380043409452", "230 275 14345790548381232632", "23402539 116 18260832588341133236", "23402655 69 17822576001835937684", "23557571 272 18341599400628794448", "23598291 2 18042963168784093907", "3248919 1 17895460492809964337", "528716 315 18113340838141201739", "8030462 33 18335690663610487827", "81228 2 16557634014591577529", "93112 12 18334013869539099637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23409, 10, -2 }, { 707, 10, -2 }, { 149, 10, -2 }, { 124, 10, -2 }, { 24, 10, -2 }, { 14, 10, -2 }, { 4, 10, -2 }, { 9, 10, -1 }, { 158, 10, -2 }, { -8, 10, -1 }, { 2, 10, -2 }, { 59, 10, -2 }, { 23, 10, -2 }, { -49, 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 { 445967, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1428, 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, 102, 33, 76, 79, 95, 44, 89, 11, 104, 103, 54, 40, 92, 16, 52, 98, 91, 36, 100, 70, 48, 3, 28, 105, 56, 101, 27, 75, 46, 62, 88, 106, 86, 19, 22, 30, 23, 72, 49, 82, 96, 39, 97, 58, 4, 78, 38, 99, 21, 34, 17, 66, 47, 12, 24, 5, 90, 74, 80, 35, 20, 41, 53, 73, 64, 29, 51, 69, 45, 9, 67, 15, 84, 60, 2, 7, 68, 37, 71, 26, 83, 10, 25, 31, 14, 93, 63, 50, 55, 87, 32, 65, 8, 43, 59, 85, 13, 57, 18, 6, 94, 42, 61, 77, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.9", "10 0.4", "11 0.4", "12 0.91", "13 0.91", "2 -0.9", "22 0.45", "23 0.45", "24 0.45", "25 0.45", "26 0.45", "27 0.45", "3 -0.9", "4 -0.9", "5 -0.85", "6 -0.85" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 1 3 12 anion", "3 2 4 13 anion" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }