PC-Compounds ::= { { id { id cid 469 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 10, 21, 10, 11, 22, 11, 8, 19, 20, 7, 8, 12, 13, 9, 14, 15, 10, 16, 11, 17, 18 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 6, bottom 10, below 16, 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 }, conformers { { x { { 31916, 10, -4 }, { 39053, 10, -4 }, { -43729, 10, -4 }, { -35243, 10, -4 }, { 17043, 10, -4 }, { 5268, 10, -4 }, { -8261, 10, -4 }, { 17075, 10, -4 }, { -20083, 10, -4 }, { 30469, 10, -4 }, { -33509, 10, -4 }, { 6104, 10, -4 }, { 5648, 10, -4 }, { -8927, 10, -4 }, { -9063, 10, -4 }, { 16437, 10, -4 }, { -19439, 10, -4 }, { -19747, 10, -4 }, { 17985, 10, -4 }, { 2505, 10, -3 }, { 40605, 10, -4 }, { -5247, 10, -3 } }, y { { 14771, 10, -4 }, { -2937, 10, -4 }, { 7746, 10, -4 }, { -10226, 10, -4 }, { -17156, 10, -4 }, { 4477, 10, -4 }, { -1921, 10, -4 }, { -3788, 10, -4 }, { 6356, 10, -4 }, { 2447, 10, -4 }, { 23, 10, -3 }, { 5751, 10, -4 }, { 14565, 10, -4 }, { -11978, 10, -4 }, { -3133, 10, -4 }, { -4841, 10, -4 }, { 7347, 10, -4 }, { 16349, 10, -4 }, { -16523, 10, -4 }, { -22488, 10, -4 }, { 18757, 10, -4 }, { 3787, 10, -4 } }, z { { -5902, 10, -4 }, { 644, 10, -3 }, { 4752, 10, -4 }, { -6222, 10, -4 }, { 2229, 10, -4 }, { 1582, 10, -4 }, { -186, 10, -3 }, { -368, 10, -3 }, { 3207, 10, -4 }, { -428, 10, -4 }, { -118, 10, -4 }, { 12456, 10, -4 }, { -2715, 10, -4 }, { 2463, 10, -4 }, { -12736, 10, -4 }, { -1457, 10, -3 }, { 14101, 10, -4 }, { -1276, 10, -4 }, { 12358, 10, -4 }, { -1135, 10, -4 }, { -3704, 10, -4 }, { 2713, 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 "000001D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68157, 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 { 40713, 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 { "10219947 1 17822010925889171716", "11062470 55 18412546500733035065", "12932764 1 17060327509848587469", "14251717 144 18408318895493264918", "14325111 11 18412546504991053119", "14445660 50 18343310249521908265", "170605 34 18410858767622394318", "18186145 218 17894631452421089782", "190213 19 17346883351049865469", "19050596 39 18411699889501006249", "20279233 1 17240486892596498467", "20645477 70 18338231540762562239", "22485316 2 18342452625946239951", "23402539 116 17895183402905230884", "23402655 69 18411700958953430077", "3248919 1 17313117327617812405", "581208 293 18408602556803481966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19792, 10, -2 }, { 799, 10, -2 }, { 118, 10, -2 }, { 71, 10, -2 }, { 319, 10, -2 }, { 18, 10, -2 }, { -1, 10, -2 }, { -85, 10, -2 }, { 39, 10, -2 }, { -42, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -1, 10, -2 }, { -62, 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 { 374607, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1214, 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, 75, 84, 46, 67, 89, 62, 7, 82, 59, 55, 41, 80, 70, 91, 35, 85, 39, 42, 43, 83, 17, 72, 76, 57, 12, 78, 60, 92, 15, 81, 69, 37, 11, 77, 4, 90, 87, 61, 73, 71, 79, 88, 45, 48, 53, 68, 32, 27, 25, 33, 36, 6, 54, 65, 34, 31, 5, 20, 2, 16, 66, 64, 22, 58, 29, 38, 51, 14, 86, 24, 52, 63, 40, 8, 18, 74, 56, 49, 44, 21, 50, 10, 3, 13, 30, 23, 47, 9, 26, 19, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.65", "10 0.66", "11 0.66", "19 0.36", "2 -0.57", "20 0.36", "21 0.5", "22 0.5", "3 -0.65", "4 -0.57", "5 -0.99", "8 0.33", "9 0.06" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 2 10 anion", "3 3 4 11 anion" } } }, count { heavy-atom 11, 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 } } }