PC-Compounds ::= { { id { id cid 4143693 }, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, element { s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 2, 3, 6, 9, 16, 25, 21, 12, 29, 11, 21, 35, 21, 22, 39, 10, 13, 11, 30, 14, 16, 17, 15, 31, 15, 32, 33, 18, 19, 34, 20, 36, 20, 37, 38, 23, 24, 26, 40, 27, 41, 42, 43, 44, 28, 45, 28, 46, 47 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 30916, 10, -4 }, { 42649, 10, -4 }, { 2127, 10, -3 }, { 37173, 10, -4 }, { -16636, 10, -4 }, { 3632, 10, -3 }, { -11324, 10, -4 }, { -33023, 10, -4 }, { 2259, 10, -3 }, { 896, 10, -3 }, { 2503, 10, -4 }, { 2665, 10, -3 }, { 2957, 10, -3 }, { 929, 10, -3 }, { 2292, 10, -3 }, { 27365, 10, -4 }, { 16596, 10, -4 }, { 17913, 10, -4 }, { 7142, 10, -4 }, { 7801, 10, -4 }, { -19919, 10, -4 }, { -44515, 10, -4 }, { -56618, 10, -4 }, { -43893, 10, -4 }, { 49261, 10, -4 }, { -68101, 10, -4 }, { -55377, 10, -4 }, { -67481, 10, -4 }, { 45522, 10, -4 }, { 4057, 10, -4 }, { 40203, 10, -4 }, { 4207, 10, -4 }, { 28359, 10, -4 }, { 1602, 10, -3 }, { -15464, 10, -4 }, { 18353, 10, -4 }, { -715, 10, -4 }, { 439, 10, -4 }, { -3426, 10, -3 }, { -57247, 10, -4 }, { -34926, 10, -4 }, { 565, 10, -2 }, { 47446, 10, -4 }, { 53451, 10, -4 }, { -77526, 10, -4 }, { -54908, 10, -4 }, { -76422, 10, -4 } }, y { { -7125, 10, -4 }, { -15068, 10, -4 }, { -3945, 10, -4 }, { 10584, 10, -4 }, { -2258, 10, -4 }, { 7427, 10, -4 }, { -17489, 10, -4 }, { -9825, 10, -4 }, { -15292, 10, -4 }, { -13116, 10, -4 }, { -19687, 10, -4 }, { 15416, 10, -4 }, { -24008, 10, -4 }, { -28373, 10, -4 }, { -30548, 10, -4 }, { 16754, 10, -4 }, { 21758, 10, -4 }, { 24529, 10, -4 }, { 29533, 10, -4 }, { 3092, 10, -3 }, { -9146, 10, -4 }, { -316, 10, -3 }, { -5174, 10, -4 }, { 553, 10, -3 }, { 17867, 10, -4 }, { 1501, 10, -4 }, { 12205, 10, -4 }, { 10189, 10, -4 }, { 6874, 10, -4 }, { -6318, 10, -4 }, { -25795, 10, -4 }, { -33514, 10, -4 }, { -37319, 10, -4 }, { 20945, 10, -4 }, { -22614, 10, -4 }, { 25644, 10, -4 }, { 34531, 10, -4 }, { 36973, 10, -4 }, { -15981, 10, -4 }, { -11915, 10, -4 }, { 7632, 10, -4 }, { 11213, 10, -4 }, { 26394, 10, -4 }, { 21351, 10, -4 }, { -67, 10, -4 }, { 18977, 10, -4 }, { 15387, 10, -4 } }, z { { 18507, 10, -4 }, { 21954, 10, -4 }, { 28965, 10, -4 }, { -17006, 10, -4 }, { 8059, 10, -4 }, { 11031, 10, -4 }, { -8874, 10, -4 }, { -6879, 10, -4 }, { 5517, 10, -4 }, { 3504, 10, -4 }, { -6839, 10, -4 }, { 3995, 10, -4 }, { -2842, 10, -4 }, { -15226, 10, -4 }, { -13214, 10, -4 }, { -9828, 10, -4 }, { 11213, 10, -4 }, { -16515, 10, -4 }, { 4524, 10, -4 }, { -934, 10, -3 }, { -1548, 10, -4 }, { -2613, 10, -4 }, { -9246, 10, -4 }, { 828, 10, -3 }, { -19043, 10, -4 }, { -4986, 10, -4 }, { 12541, 10, -4 }, { 5908, 10, -4 }, { 6484, 10, -4 }, { 10282, 10, -4 }, { -1515, 10, -4 }, { -23335, 10, -4 }, { -19736, 10, -4 }, { 22026, 10, -4 }, { -1662, 10, -3 }, { -27316, 10, -4 }, { 10113, 10, -4 }, { -14547, 10, -4 }, { -1488, 10, -3 }, { -17751, 10, -4 }, { 13932, 10, -4 }, { -23826, 10, -4 }, { -25662, 10, -4 }, { -9552, 10, -4 }, { -1015, 10, -3 }, { 21021, 10, -4 }, { 9224, 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 "003F3A4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 898054, 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 { 50815, 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 { "10190108 129 18043514050924491074", "10483366 6 18268451108831282478", "10670039 82 18059305300714005097", "11578080 2 16879093972928408698", "11828532 37 16701735073052950439", "12403259 327 17748819726567889955", "12422481 6 18194943193651190824", "12633257 1 18187352234319569531", "13944108 23 18408891706940388565", "13965767 371 17984669369188941682", "15238133 3 18261669380776653200", "15420108 30 17984398988244274002", "1601671 61 18411982481243157764", "17492 54 18264231208799718660", "1979834 28 18272083886016025203", "20465049 17 18264503947306540404", "20567600 9 18202294597377526757", "21049683 271 17986400984091988502", "21860390 5 18409730659975897655", "22149856 69 17846510249282598771", "23559900 14 18200877279914501183", "338550 245 18268718221074111281", "3411729 13 18041006175578477444", "397830 11 18115328751950500427", "474 4 18412260640916923395", "508706 21 17752752551565936533", "513532 50 17275106124161282452", "5283268 108 18264203625802298968", "58260988 114 16596150887046336050", "58260988 587 16298398976352121326", "8509985 295 18335415777187630973" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54166, 10, -2 }, { 1287, 10, -2 }, { 361, 10, -2 }, { 198, 10, -2 }, { 2805, 10, -2 }, { 22, 10, -2 }, { -7, 10, -1 }, { 292, 10, -2 }, { -32, 10, -2 }, { -409, 10, -2 }, { 145, 10, -2 }, { -256, 10, -2 }, { 4, 10, -2 }, { -189, 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 { 1152585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3, 10, 2 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 67, 81, 3, 82, 62, 68, 86, 54, 34, 66, 99, 52, 30, 50, 84, 98, 70, 48, 46, 56, 100, 102, 77, 95, 19, 63, 49, 53, 29, 72, 80, 44, 90, 40, 71, 89, 47, 92, 64, 94, 87, 41, 75, 101, 43, 18, 79, 60, 55, 91, 31, 88, 93, 73, 96, 7, 22, 83, 6, 51, 36, 37, 27, 97, 76, 4, 25, 33, 65, 85, 2, 58, 28, 21, 74, 20, 78, 26, 42, 38, 23, 32, 8, 59, 9, 12, 13, 61, 45, 57, 69, 15, 10, 17, 39, 14, 24, 11, 16, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 -0.15", "11 0.12", "12 0.2", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.69", "22 0.12", "23 -0.15", "24 -0.15", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.42", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.36", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.76", "7 -0.55", "8 -0.55", "9 -0.01" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 12 16 17 18 19 20 rings", "6 22 23 24 26 27 28 rings", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }