PC-Compound ::= { id { id cid 3080689 }, 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 { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 7, 8, 10, 26, 10, 6, 21, 22, 6, 7, 12, 13, 10, 14, 15, 16, 9, 17, 18, 11, 19, 20, 23, 24, 25 }, order { 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 } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 10, below 14, 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 { { -12705, 10, -4 }, { 12388, 10, -4 }, { 31126, 10, -4 }, { 33467, 10, -4 }, { 12542, 10, -4 }, { 20045, 10, -4 }, { -1405, 10, -4 }, { -27282, 10, -4 }, { -38884, 10, -4 }, { 21959, 10, -4 }, { -5125, 10, -3 }, { 11719, 10, -4 }, { 18451, 10, -4 }, { 14966, 10, -4 }, { -68, 10, -3 }, { -5758, 10, -4 }, { -24797, 10, -4 }, { -30079, 10, -4 }, { -36151, 10, -4 }, { -41387, 10, -4 }, { 38221, 10, -4 }, { 32716, 10, -4 }, { -49267, 10, -4 }, { -59484, 10, -4 }, { -54521, 10, -4 }, { 13746, 10, -4 } }, y { { 7263, 10, -4 }, { -17631, 10, -4 }, { -12851, 10, -4 }, { 10554, 10, -4 }, { 13627, 10, -4 }, { 5017, 10, -4 }, { 8625, 10, -4 }, { 1289, 10, -4 }, { -869, 10, -4 }, { -9159, 10, -4 }, { -5866, 10, -4 }, { 23908, 10, -4 }, { 14257, 10, -4 }, { 4792, 10, -4 }, { -1121, 10, -4 }, { 15639, 10, -4 }, { -8122, 10, -4 }, { 8634, 10, -4 }, { -82, 10, -2 }, { 8497, 10, -4 }, { 5338, 10, -4 }, { 20147, 10, -4 }, { -15407, 10, -4 }, { -7369, 10, -4 }, { 1353, 10, -4 }, { -26787, 10, -4 } }, z { { 5005, 10, -4 }, { 4478, 10, -4 }, { -7349, 10, -4 }, { 7029, 10, -4 }, { -5286, 10, -4 }, { 4977, 10, -4 }, { -916, 10, -3 }, { -3851, 10, -4 }, { 5801, 10, -4 }, { -116, 10, -4 }, { -1528, 10, -4 }, { -1501, 10, -4 }, { -14531, 10, -4 }, { 1467, 10, -3 }, { -14095, 10, -4 }, { -16361, 10, -4 }, { -887, 10, -3 }, { -11478, 10, -4 }, { 13488, 10, -4 }, { 1093, 10, -3 }, { 14387, 10, -4 }, { 10398, 10, -4 }, { -6517, 10, -4 }, { 5524, 10, -4 }, { -908, 10, -3 }, { 1229, 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 "002F01F100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 78877, 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 { 35579, 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 { "11987891 27 18202278143853551637", "12932764 1 17632285787843476045", "14251710 61 18341056220430474231", "14251717 144 18335420192503578107", "14252887 29 18334296474213405201", "14350558 41 18334862727270912101", "15757776 16 18113617846098950954", "15775835 57 17846497075445964531", "177051 138 18272091582729288317", "17834074 16 18260833752219404227", "20201158 50 18040156218978309891", "20279233 1 17749108907037149953", "20645477 70 18413102836632162127", "20871998 22 18260545584976680084", "22485316 2 18272366499628574029", "23048698 100 17917996079164986889", "23380061 451 17918274259632977057", "23557571 272 16370994187851022596", "581208 293 18335420192208198481", "94968 8 18334299738272615862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2135, 10, -1 }, { 804, 10, -2 }, { 146, 10, -2 }, { 9, 10, -1 }, { 928, 10, -2 }, { 32, 10, -2 }, { -3, 10, -2 }, { 193, 10, -2 }, { 43, 10, -2 }, { -122, 10, -2 }, { -7, 10, -2 }, { -12, 10, -2 }, { -1, 10, -1 }, { 24, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 379206, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1395, 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 { 2, 30, 145, 215, 4, 184, 59, 7, 192, 47, 164, 210, 49, 174, 88, 106, 188, 48, 194, 100, 119, 18, 129, 26, 214, 125, 39, 163, 158, 208, 43, 203, 8, 207, 136, 206, 40, 95, 23, 20, 149, 127, 77, 166, 52, 51, 132, 104, 182, 141, 175, 15, 10, 114, 190, 70, 161, 148, 92, 105, 216, 46, 36, 13, 69, 58, 147, 212, 103, 187, 213, 1, 198, 117, 183, 169, 17, 42, 160, 3, 66, 11, 143, 180, 170, 14, 32, 56, 6, 61, 142, 171, 196, 138, 19, 172, 76, 68, 200, 44, 87, 157, 162, 108, 165, 54, 109, 139, 31, 201, 57, 33, 191, 199, 122, 151, 150, 146, 93, 21, 102, 5, 97, 133, 12, 37, 178, 134, 155, 211, 81, 204, 156, 101, 79, 113, 195, 167, 28, 177, 53, 96, 152, 185, 16, 22, 154, 45, 159, 168, 189, 186, 71, 86, 89, 35, 84, 62, 74, 34, 126, 173, 107, 111, 124, 24, 205, 64, 27, 121, 38, 50, 179, 67, 90, 98, 73, 41, 99, 181, 140, 112, 137, 80, 94, 29, 9, 209, 120, 202, 25, 128, 72, 85, 82, 193, 55, 65, 63, 115, 110, 130, 91, 78, 176, 83, 123, 116, 144, 60, 135, 131, 197, 75, 118, 153 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 -0.46", "10 0.66", "2 -0.65", "21 0.36", "22 0.36", "26 0.5", "3 -0.57", "4 -0.99", "6 0.33", "7 0.23", "8 0.23" } }, { 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 { "7", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 10 anion", "5 1 5 7 8 9 hydrophobe" } } }, count { heavy-atom 11, 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 } }