PC-Compounds ::= { { id { id cid 60356725 }, 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 }, element { br, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 14, 17, 9, 10, 30, 8, 14, 33, 9, 11, 8, 9, 26, 27, 28, 29, 11, 15, 16, 13, 14, 31, 32, 17, 34, 35, 19, 36, 20, 37, 18, 21, 22, 20, 38, 39, 23, 40, 24, 41, 25, 42, 25, 43 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 40986, 10, -4 }, { -44986, 10, -4 }, { -27552, 10, -4 }, { 9342, 10, -4 }, { -28923, 10, -4 }, { 19, 10, -4 }, { -15583, 10, -4 }, { -26642, 10, -4 }, { -221, 10, -3 }, { 19715, 10, -4 }, { 13639, 10, -4 }, { -38367, 10, -4 }, { -24896, 10, -4 }, { -38003, 10, -4 }, { 33472, 10, -4 }, { 21608, 10, -4 }, { -19884, 10, -4 }, { -5161, 10, -4 }, { 41251, 10, -4 }, { 35445, 10, -4 }, { 3322, 10, -4 }, { 112, 10, -4 }, { 17077, 10, -4 }, { 13868, 10, -4 }, { 2235, 10, -3 }, { -14652, 10, -4 }, { -18249, 10, -4 }, { -35966, 10, -4 }, { -2407, 10, -3 }, { 10121, 10, -4 }, { -41667, 10, -4 }, { -45995, 10, -4 }, { -23819, 10, -4 }, { -17432, 10, -4 }, { -25921, 10, -4 }, { 37953, 10, -4 }, { 17188, 10, -4 }, { 52019, 10, -4 }, { 4175, 10, -3 }, { -517, 10, -4 }, { -6341, 10, -4 }, { 2355, 10, -3 }, { 17819, 10, -4 } }, y { { 25722, 10, -4 }, { -4888, 10, -4 }, { 24262, 10, -4 }, { -21854, 10, -4 }, { -14723, 10, -4 }, { -17809, 10, -4 }, { -24429, 10, -4 }, { -26475, 10, -4 }, { -21287, 10, -4 }, { -18519, 10, -4 }, { -16039, 10, -4 }, { 6311, 10, -4 }, { 1328, 10, -3 }, { -4829, 10, -4 }, { -17491, 10, -4 }, { -12301, 10, -4 }, { 19996, 10, -4 }, { 2138, 10, -3 }, { -13758, 10, -4 }, { -11205, 10, -4 }, { 2266, 10, -3 }, { 21392, 10, -4 }, { 23953, 10, -4 }, { 22686, 10, -4 }, { 23967, 10, -4 }, { -33512, 10, -4 }, { -162, 10, -2 }, { -2916, 10, -3 }, { -34632, 10, -4 }, { -24285, 10, -4 }, { 202, 10, -3 }, { 13545, 10, -4 }, { -14019, 10, -4 }, { 6095, 10, -4 }, { 21073, 10, -4 }, { -19466, 10, -4 }, { -10278, 10, -4 }, { -12814, 10, -4 }, { -8304, 10, -4 }, { 22826, 10, -4 }, { 20343, 10, -4 }, { 24961, 10, -4 }, { 22654, 10, -4 } }, z { { -6914, 10, -4 }, { -8015, 10, -4 }, { -7041, 10, -4 }, { -13879, 10, -4 }, { 5577, 10, -4 }, { 5888, 10, -4 }, { -12833, 10, -4 }, { -2507, 10, -4 }, { -6588, 10, -4 }, { -5554, 10, -4 }, { 6724, 10, -4 }, { 12431, 10, -4 }, { 14282, 10, -4 }, { 2086, 10, -4 }, { -7646, 10, -4 }, { 17677, 10, -4 }, { 1561, 10, -4 }, { -489, 10, -4 }, { 3364, 10, -4 }, { 15809, 10, -4 }, { 1051, 10, -3 }, { -13403, 10, -4 }, { 8595, 10, -4 }, { -15317, 10, -4 }, { -4318, 10, -4 }, { -18903, 10, -4 }, { -19577, 10, -4 }, { -7592, 10, -4 }, { 4342, 10, -4 }, { -23666, 10, -4 }, { 21965, 10, -4 }, { 9318, 10, -4 }, { 14324, 10, -4 }, { 17808, 10, -4 }, { 21921, 10, -4 }, { -17317, 10, -4 }, { 2738, 10, -3 }, { 2199, 10, -4 }, { 24174, 10, -4 }, { 20669, 10, -4 }, { -22084, 10, -4 }, { 1727, 10, -3 }, { -25443, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0398F87500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 410604, 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 { 45777, 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 { "104564 63 18194681690789351244", "10498660 4 18051691049394345007", "11513181 2 17917720105746419430", "11578080 2 17458608021856667143", "12035759 4 18267590280814553620", "12156800 1 12957610646488250099", "12422481 6 18193250058109963064", "13122387 1 18266742372449660187", "13140716 1 18338803415768755523", "13642711 20 14780964194033801844", "14081887 123 18053658084038360290", "14117953 113 17616249187292614996", "17357779 13 18269252609246529231", "17492 54 18188512206307070356", "18336668 15 18261112950699768276", "20691752 17 17603867840123118921", "20905425 154 18267875058278191286", "21421861 104 18124626130973839953", "338550 245 18261958556841222532", "3524813 1 17916296135061877883", "463206 1 18337397157170341969", "5282940 2 18190750927649972332", "57091435 65 18196936792936969738", "5895379 119 17988375805442138394", "6287921 2 17915191121548807594", "7064713 232 18129943377652618305", "9925002 15 17914596483416834799" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49375, 10, -2 }, { 721, 10, -2 }, { 431, 10, -2 }, { 154, 10, -2 }, { 196, 10, -2 }, { 61, 10, -2 }, { -18, 10, -2 }, { -35, 10, -2 }, { -61, 10, -2 }, { -136, 10, -2 }, { 89, 10, -2 }, { -36, 10, -2 }, { -3, 10, -2 }, { -129, 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 { 1045383, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 8, 49, 36, 48, 68, 31, 40, 62, 12, 4, 35, 13, 33, 79, 59, 24, 21, 51, 32, 53, 65, 6, 58, 30, 55, 70, 52, 44, 26, 17, 72, 38, 19, 11, 76, 10, 50, 54, 45, 60, 5, 39, 7, 42, 20, 2, 23, 22, 80, 15, 9, 56, 46, 67, 3, 71, 29, 41, 37, 14, 73, 28, 16, 64, 78, 77, 47, 75, 61, 63, 74, 34, 57, 18, 66, 69, 43, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "10 -0.15", "11 0.23", "12 0.06", "13 0.06", "14 0.57", "15 -0.15", "16 -0.15", "17 0.42", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.11", "3 -0.57", "30 0.27", "33 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.73", "6 -0.57", "7 0.18", "8 0.3", "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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 4 6 9 cation", "5 4 6 9 10 11 rings", "6 10 11 15 16 19 20 rings", "6 18 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 8 } } }