PC-Compounds ::= { { id { id cid 57369968 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, c, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 24, 24, 24 }, aid2 { 4, 5, 23, 24, 23, 5, 6, 25, 7, 26, 8, 27, 28, 10, 29, 30, 9, 31, 32, 11, 33, 34, 12, 35, 13, 36, 37, 14, 38, 39, 40, 41, 15, 42, 43, 16, 44, 17, 45, 20, 46, 47, 19, 21, 50, 51, 22, 48, 49, 21, 52, 53, 23, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 26, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 35, right 12, rtop 14, rbottom 38, parity any, type planar }, planar { left 15, ltop 14, lbottom 44, right 16, rtop 17, rbottom 45, parity any, type planar }, planar { left 20, ltop 17, lbottom 52, right 21, rtop 18, rbottom 53, parity any, type planar } }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 17083, 10, -4 }, { -17126, 10, -4 }, { -34322, 10, -4 }, { 3079, 10, -3 }, { 21658, 10, -4 }, { 4045, 10, -3 }, { 22208, 10, -4 }, { 53555, 10, -4 }, { 63671, 10, -4 }, { 10503, 10, -4 }, { 76374, 10, -4 }, { 1853, 10, -4 }, { 86183, 10, -4 }, { -9899, 10, -4 }, { -22892, 10, -4 }, { -32249, 10, -4 }, { -45542, 10, -4 }, { -52449, 10, -4 }, { -41792, 10, -4 }, { -48081, 10, -4 }, { -49808, 10, -4 }, { -27697, 10, -4 }, { -26983, 10, -4 }, { -15488, 10, -4 }, { 33734, 10, -4 }, { 18506, 10, -4 }, { 42913, 10, -4 }, { 36197, 10, -4 }, { 31201, 10, -4 }, { 23181, 10, -4 }, { 5133, 10, -3 }, { 58007, 10, -4 }, { 66203, 10, -4 }, { 59121, 10, -4 }, { 9144, 10, -4 }, { 81045, 10, -4 }, { 73798, 10, -4 }, { 3256, 10, -4 }, { 81935, 10, -4 }, { 89225, 10, -4 }, { 95194, 10, -4 }, { -9901, 10, -4 }, { -8918, 10, -4 }, { -24586, 10, -4 }, { -30276, 10, -4 }, { -53476, 10, -4 }, { -4629, 10, -3 }, { -44958, 10, -4 }, { -4142, 10, -3 }, { -53564, 10, -4 }, { -62127, 10, -4 }, { -48746, 10, -4 }, { -49326, 10, -4 }, { -24095, 10, -4 }, { -20858, 10, -4 }, { -7911, 10, -4 }, { -24866, 10, -4 }, { -12065, 10, -4 } }, y { { -14599, 10, -4 }, { -13057, 10, -4 }, { -28291, 10, -4 }, { -15829, 10, -4 }, { -5683, 10, -4 }, { -11693, 10, -4 }, { 8734, 10, -4 }, { -6038, 10, -4 }, { -2179, 10, -4 }, { 16917, 10, -4 }, { 3733, 10, -4 }, { 22951, 10, -4 }, { 7906, 10, -4 }, { 31048, 10, -4 }, { 24793, 10, -4 }, { 31167, 10, -4 }, { 25786, 10, -4 }, { -12579, 10, -4 }, { -22099, 10, -4 }, { 11327, 10, -4 }, { 1834, 10, -4 }, { -19971, 10, -4 }, { -21245, 10, -4 }, { -12933, 10, -4 }, { -24526, 10, -4 }, { -7364, 10, -4 }, { -20569, 10, -4 }, { -453, 10, -3 }, { 13225, 10, -4 }, { 9772, 10, -4 }, { 2713, 10, -4 }, { -13517, 10, -4 }, { -11013, 10, -4 }, { 5132, 10, -4 }, { 17838, 10, -4 }, { -3645, 10, -4 }, { 1241, 10, -3 }, { 22058, 10, -4 }, { 15549, 10, -4 }, { -598, 10, -4 }, { 12088, 10, -4 }, { 31979, 10, -4 }, { 41206, 10, -4 }, { 146, 10, -2 }, { 41447, 10, -4 }, { 31762, 10, -4 }, { 27499, 10, -4 }, { -32387, 10, -4 }, { -21168, 10, -4 }, { -14025, 10, -4 }, { -15276, 10, -4 }, { 8608, 10, -4 }, { 4491, 10, -4 }, { -10049, 10, -4 }, { -27383, 10, -4 }, { -5468, 10, -4 }, { -10147, 10, -4 }, { -22729, 10, -4 } }, z { { -1104, 10, -4 }, { -9099, 10, -4 }, { -11173, 10, -4 }, { -5109, 10, -4 }, { -11354, 10, -4 }, { 5331, 10, -4 }, { -7283, 10, -4 }, { -536, 10, -4 }, { 10261, 10, -4 }, { -11935, 10, -4 }, { 4147, 10, -4 }, { -3646, 10, -4 }, { 14666, 10, -4 }, { -8294, 10, -4 }, { -4102, 10, -4 }, { 3118, 10, -4 }, { 7722, 10, -4 }, { 10657, 10, -4 }, { 16251, 10, -4 }, { 4591, 10, -4 }, { 13911, 10, -4 }, { 10672, 10, -4 }, { -4377, 10, -4 }, { -23314, 10, -4 }, { -10804, 10, -4 }, { -21564, 10, -4 }, { 11301, 10, -4 }, { 12441, 10, -4 }, { -11653, 10, -4 }, { 358, 10, -3 }, { -6742, 10, -4 }, { -722, 10, -3 }, { 16246, 10, -4 }, { 17055, 10, -4 }, { -22682, 10, -4 }, { -2483, 10, -4 }, { -204, 10, -3 }, { 7103, 10, -4 }, { 21255, 10, -4 }, { 20857, 10, -4 }, { 10067, 10, -4 }, { -19222, 10, -4 }, { -4281, 10, -4 }, { -7451, 10, -4 }, { 6117, 10, -4 }, { 3075, 10, -4 }, { 18533, 10, -4 }, { 14116, 10, -4 }, { 27178, 10, -4 }, { -148, 10, -4 }, { 15067, 10, -4 }, { -5921, 10, -4 }, { 2444, 10, -3 }, { 13625, 10, -4 }, { 1495, 10, -3 }, { -25816, 10, -4 }, { -28218, 10, -4 }, { -26777, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B657000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 132612, 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 { 25373, 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 { "10087517 78 18408884044622818834", "10674148 151 13840257100995067551", "12717326 150 15432258549647753680", "12838862 33 18188766150992377633", "13111901 25 18334862758001029692", "16110190 28 18411145735572425045", "17780758 139 18113899385742998075", "19377110 9 17967532355557398338", "19930381 70 16968032610323791371", "23536364 44 10809346632905589428", "238918 7 18057052302809900319", "445580 182 18409731737917574345", "5104073 3 18263352617695170170", "9953998 17 18411978040595588440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4763, 10, -1 }, { 1783, 10, -2 }, { 375, 10, -2 }, { 16, 10, -1 }, { 387, 10, -1 }, { 161, 10, -2 }, { -29, 10, -2 }, { -19, 10, -2 }, { 1154, 10, -2 }, { -605, 10, -2 }, { -32, 10, -2 }, { -51, 10, -2 }, { -58, 10, -2 }, { 32, 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 { 907917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2917, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 74, 36, 11, 84, 8, 51, 58, 15, 24, 76, 82, 93, 78, 60, 17, 79, 34, 57, 88, 90, 62, 53, 18, 5, 81, 38, 27, 67, 56, 55, 59, 46, 50, 48, 16, 85, 28, 83, 37, 44, 89, 41, 77, 32, 12, 92, 20, 45, 13, 7, 54, 47, 21, 23, 25, 43, 52, 63, 69, 26, 49, 73, 80, 30, 70, 94, 42, 61, 68, 64, 22, 72, 75, 19, 66, 31, 14, 86, 87, 10, 40, 9, 6, 71, 29, 35, 3, 91, 39, 33, 65, 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "12 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.43", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "24 0.28", "25 0.1", "26 0.1", "3 -0.57", "35 0.15", "38 0.15", "4 -0.05", "44 0.15", "45 0.15", "5 -0.05", "52 0.15", "53 0.15", "6 0.09", "7 0.23" } }, { 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 { 156, 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 { "5", "1 1 acceptor", "1 13 hydrophobe", "1 3 acceptor", "4 18 19 21 22 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }