PC-Compound ::= { id { id cid 6322 }, 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 }, element { o, o, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 22, 11, 9, 20, 21, 10, 12, 12, 23, 24, 12, 25, 26, 8, 9, 13, 14, 10, 15, 16, 11, 17, 18, 19 }, order { single, single, double, 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 9, above 3, top 7, bottom 11, below 17, parity clockwise, 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 }, conformers { { x { { -23027, 10, -4 }, { -34436, 10, -4 }, { -28917, 10, -4 }, { 19642, 10, -4 }, { 39181, 10, -4 }, { 41368, 10, -4 }, { -7698, 10, -4 }, { -1713, 10, -4 }, { -22988, 10, -4 }, { 13447, 10, -4 }, { -27459, 10, -4 }, { 32599, 10, -4 }, { -3371, 10, -4 }, { -4987, 10, -4 }, { -5946, 10, -4 }, { -4186, 10, -4 }, { -27019, 10, -4 }, { 16008, 10, -4 }, { 16949, 10, -4 }, { -3908, 10, -3 }, { -26212, 10, -4 }, { -26025, 10, -4 }, { 34065, 10, -4 }, { 49305, 10, -4 }, { 51395, 10, -4 }, { 38208, 10, -4 } }, y { { -19535, 10, -4 }, { -5315, 10, -4 }, { 16021, 10, -4 }, { -2357, 10, -4 }, { -14167, 10, -4 }, { 7627, 10, -4 }, { 4929, 10, -4 }, { 8748, 10, -4 }, { 356, 10, -3 }, { 10326, 10, -4 }, { -7207, 10, -4 }, { -263, 10, -3 }, { -4537, 10, -4 }, { 1254, 10, -3 }, { 18211, 10, -4 }, { 1088, 10, -4 }, { 1202, 10, -4 }, { 18203, 10, -4 }, { 13401, 10, -4 }, { 15421, 10, -4 }, { 23685, 10, -4 }, { -26477, 10, -4 }, { -22611, 10, -4 }, { -14589, 10, -4 }, { 6251, 10, -4 }, { 16857, 10, -4 } }, z { { -204, 10, -3 }, { 11465, 10, -4 }, { -3339, 10, -4 }, { 497, 10, -4 }, { -3497, 10, -4 }, { 2805, 10, -4 }, { -8697, 10, -4 }, { 4921, 10, -4 }, { -8131, 10, -4 }, { 4373, 10, -4 }, { 1586, 10, -4 }, { 56, 10, -4 }, { -12146, 10, -4 }, { -16125, 10, -4 }, { 8474, 10, -4 }, { 12369, 10, -4 }, { -18038, 10, -4 }, { -2817, 10, -4 }, { 14301, 10, -4 }, { -3876, 10, -4 }, { -9492, 10, -4 }, { 4208, 10, -4 }, { -5818, 10, -4 }, { -39, 10, -2 }, { 2127, 10, -4 }, { 5561, 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 "000018B200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 184327, 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 { 40711, 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 { "12162725 195 9223238446313502218", "124424 183 17845929645768177277", "12932764 1 17240472577217501004", "13296908 3 18411978049000373580", "14325111 11 18409444778510252228", "14577589 140 18408322164295491679", "17834074 16 18408322176974834030", "18186145 218 17822006476435071116", "190213 19 18113616781115697676", "20201158 50 18342454824669094654", "20279233 1 18341885290657058284", "20281407 28 18413106173557857224", "20645464 45 18131077017538680503", "20645477 70 17988071180765860582", "21293036 1 13984663676183150257", "22485316 2 18411696591097991602", "23402539 116 16370714921130949868", "449060 23 18041275577539281571", "528716 315 17022904549191671731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21529, 10, -2 }, { 745, 10, -2 }, { 149, 10, -2 }, { 86, 10, -2 }, { 519, 10, -2 }, { 34, 10, -2 }, { -2, 10, -2 }, { 158, 10, -2 }, { -42, 10, -2 }, { -48, 10, -2 }, { 6, 10, -2 }, { -48, 10, -2 }, { -4, 10, -2 }, { 59, 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 { 408397, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1307, 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 { 4, 72, 17, 12, 96, 27, 83, 58, 63, 38, 85, 93, 9, 33, 82, 5, 87, 52, 3, 81, 32, 55, 76, 56, 91, 70, 34, 64, 45, 89, 95, 84, 22, 41, 74, 49, 77, 61, 67, 44, 92, 24, 1, 75, 13, 6, 88, 79, 62, 25, 78, 31, 46, 90, 11, 40, 15, 53, 69, 57, 39, 47, 16, 73, 14, 86, 60, 29, 2, 59, 68, 66, 50, 23, 94, 8, 48, 80, 36, 10, 18, 21, 20, 7, 51, 30, 71, 19, 26, 43, 65, 54, 28, 42, 35, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.65", "10 0.25", "11 0.66", "12 0.55", "2 -0.57", "20 0.36", "21 0.36", "22 0.5", "23 0.4", "24 0.4", "25 0.4", "26 0.4", "3 -0.99", "4 -0.7", "5 -0.85", "6 -0.85", "9 0.33" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 5 donor", "1 6 donor", "3 1 2 11 anion", "4 4 5 6 12 cation" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }