PC-Compounds ::= { { id { id cid 24798682 }, 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, 37, 38, 39 }, element { p, o, o, o, o, o, o, o, n, 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 }, charge { { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 5, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 2, 3, 5, 6, 14, 16, 15, 18, 37, 17, 38, 18, 10, 11, 12, 13, 14, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 16, 17, 32, 33, 34, 35, 36, 39 }, order { single, single, single, double, single, single, single, 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 } }, stereo { tetrahedral { center 15, above 4, top 16, bottom 17, below 32, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -4189, 10, -4 }, { 9787, 10, -4 }, { -13339, 10, -4 }, { -18185, 10, -4 }, { -587, 10, -4 }, { -10633, 10, -4 }, { -47892, 10, -4 }, { -10428, 10, -4 }, { 34307, 10, -4 }, { 26498, 10, -4 }, { 24672, 10, -4 }, { 44219, 10, -4 }, { 4184, 10, -3 }, { 16858, 10, -4 }, { -25998, 10, -4 }, { -17556, 10, -4 }, { -38407, 10, -4 }, { -10966, 10, -4 }, { 33635, 10, -4 }, { 21192, 10, -4 }, { 18803, 10, -4 }, { 18288, 10, -4 }, { 30603, 10, -4 }, { 38626, 10, -4 }, { 4972, 10, -3 }, { 5108, 10, -3 }, { 34911, 10, -4 }, { 47255, 10, -4 }, { 48933, 10, -4 }, { 9549, 10, -4 }, { 21944, 10, -4 }, { -29199, 10, -4 }, { -23283, 10, -4 }, { -8662, 10, -4 }, { -43145, 10, -4 }, { -36099, 10, -4 }, { -724, 10, -3 }, { -55688, 10, -4 }, { -5456, 10, -4 } }, y { { 24938, 10, -4 }, { 18856, 10, -4 }, { 12016, 10, -4 }, { -15195, 10, -4 }, { 3083, 10, -3 }, { 34906, 10, -4 }, { -13241, 10, -4 }, { -28949, 10, -4 }, { -8265, 10, -4 }, { 1655, 10, -4 }, { -18172, 10, -4 }, { -15764, 10, -4 }, { -783, 10, -4 }, { 9317, 10, -4 }, { -7769, 10, -4 }, { 3726, 10, -4 }, { -2665, 10, -4 }, { -25439, 10, -4 }, { 8396, 10, -4 }, { -3894, 10, -4 }, { -13301, 10, -4 }, { -22339, 10, -4 }, { -26157, 10, -4 }, { -21027, 10, -4 }, { -22892, 10, -4 }, { -8493, 10, -4 }, { 2654, 10, -4 }, { 7565, 10, -4 }, { -7753, 10, -4 }, { 2752, 10, -4 }, { 15058, 10, -4 }, { -14189, 10, -4 }, { 9707, 10, -4 }, { -164, 10, -4 }, { 5476, 10, -4 }, { 722, 10, -4 }, { 36326, 10, -4 }, { -9684, 10, -4 }, { -30355, 10, -4 } }, z { { 1045, 10, -4 }, { 6444, 10, -4 }, { -2359, 10, -4 }, { -6439, 10, -4 }, { -13593, 10, -4 }, { 10248, 10, -4 }, { -5184, 10, -4 }, { 10491, 10, -4 }, { -1024, 10, -4 }, { 7473, 10, -4 }, { -74, 10, -2 }, { 7759, 10, -4 }, { -11927, 10, -4 }, { -137, 10, -3 }, { 295, 10, -3 }, { 8335, 10, -4 }, { -4258, 10, -4 }, { -1192, 10, -4 }, { 12361, 10, -4 }, { 15303, 10, -4 }, { -15219, 10, -4 }, { 434, 10, -4 }, { -11978, 10, -4 }, { 15553, 10, -4 }, { 1545, 10, -4 }, { 12203, 10, -4 }, { -19645, 10, -4 }, { -7381, 10, -4 }, { -1651, 10, -3 }, { -6111, 10, -4 }, { -914, 10, -3 }, { 11259, 10, -4 }, { 155, 10, -2 }, { 13396, 10, -4 }, { 1319, 10, -4 }, { -14411, 10, -4 }, { -18257, 10, -4 }, { -978, 10, -3 }, { -9356, 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 "017A65DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 249025, 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 { 30458, 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 { "11322862 65 17981334378100978180", "12553582 1 18339938081429087760", "12788726 201 18340494382720543328", "14178342 30 17981881952677901104", "14251705 54 17833837444609009890", "16752209 62 18262789662359876905", "20645477 70 18120647187650209341", "20871999 31 18408325462482527412", "21634736 98 18334868255199796748", "23402539 116 18340759360506453855", "23557571 272 18272090475076424136", "23558518 356 18050013194476538814", "7364860 26 17981043329721305409", "81228 2 18337959999839173680", "9709674 26 17978505670064829219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32821, 10, -2 }, { 748, 10, -2 }, { 37, 10, -1 }, { 107, 10, -2 }, { 226, 10, -2 }, { 188, 10, -2 }, { -6, 10, -2 }, { -461, 10, -2 }, { -97, 10, -2 }, { -152, 10, -2 }, { 28, 10, -2 }, { 37, 10, -2 }, { 17, 10, -2 }, { -37, 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 { 604827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2097, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 104, 109, 74, 120, 108, 84, 71, 56, 39, 68, 77, 52, 4, 113, 58, 49, 60, 98, 30, 105, 86, 48, 112, 64, 99, 93, 94, 59, 116, 70, 7, 69, 31, 35, 119, 3, 20, 2, 73, 125, 110, 78, 57, 88, 114, 89, 25, 22, 81, 67, 43, 76, 82, 38, 80, 50, 55, 100, 18, 106, 41, 83, 23, 37, 118, 11, 91, 33, 96, 87, 115, 121, 66, 15, 34, 79, 53, 46, 101, 95, 54, 75, 21, 90, 72, 122, 111, 6, 42, 62, 61, 29, 16, 107, 14, 97, 28, 45, 102, 44, 36, 85, 17, 103, 51, 124, 63, 19, 117, 27, 10, 65, 5, 9, 47, 12, 13, 40, 123, 26, 32, 8, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 1.51", "10 0.5", "11 0.5", "12 0.5", "13 0.5", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.66", "2 -0.55", "3 -0.55", "37 0.5", "38 0.4", "39 0.06", "4 -0.43", "5 -0.77", "6 -0.7", "7 -0.68", "8 -0.57", "9 -1.01" } }, { 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 { 1, 10, 1 } }, { 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 { "6", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation" } } }, count { heavy-atom 18, 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 1 } } }