PC-Compounds ::= { { id { id cid 46498025 }, 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 }, element { o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 7, 9, 22, 28, 13, 19, 6, 13, 37, 20, 40, 8, 11, 12, 13, 10, 29, 30, 15, 16, 17, 31, 18, 32, 19, 20, 21, 23, 33, 24, 34, 18, 35, 36, 22, 38, 26, 39, 27, 25, 41, 25, 42, 43, 27, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 19, lbottom 21, right 20, rtop 6, rbottom 38, parity same, 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 }, conformers { { x { { -28814, 10, -4 }, { 55986, 10, -4 }, { -12028, 10, -4 }, { 28207, 10, -4 }, { -8704, 10, -4 }, { 4979, 10, -4 }, { -36705, 10, -4 }, { -31128, 10, -4 }, { -31015, 10, -4 }, { -18163, 10, -4 }, { -50532, 10, -4 }, { -39378, 10, -4 }, { -1642, 10, -3 }, { 26339, 10, -4 }, { -9339, 10, -4 }, { -15043, 10, -4 }, { -58783, 10, -4 }, { -53207, 10, -4 }, { 33762, 10, -4 }, { 12985, 10, -4 }, { 33814, 10, -4 }, { 48636, 10, -4 }, { 2608, 10, -4 }, { -3099, 10, -4 }, { 5727, 10, -4 }, { 47162, 10, -4 }, { 54571, 10, -4 }, { 57583, 10, -4 }, { -38724, 10, -4 }, { -34626, 10, -4 }, { -55022, 10, -4 }, { -35226, 10, -4 }, { -11639, 10, -4 }, { -21824, 10, -4 }, { -69548, 10, -4 }, { -59631, 10, -4 }, { -12257, 10, -4 }, { 7426, 10, -4 }, { 28464, 10, -4 }, { 8899, 10, -4 }, { 9493, 10, -4 }, { -66, 10, -3 }, { 15038, 10, -4 }, { 52737, 10, -4 }, { 65364, 10, -4 }, { 63238, 10, -4 }, { 47908, 10, -4 }, { 63255, 10, -4 } }, y { { -6546, 10, -4 }, { 21881, 10, -4 }, { 26198, 10, -4 }, { 22714, 10, -4 }, { 9973, 10, -4 }, { 10862, 10, -4 }, { 4333, 10, -4 }, { 16587, 10, -4 }, { -17968, 10, -4 }, { -25598, 10, -4 }, { 309, 10, -3 }, { 27596, 10, -4 }, { 18128, 10, -4 }, { -416, 10, -4 }, { -22639, 10, -4 }, { -35651, 10, -4 }, { 14099, 10, -4 }, { 26352, 10, -4 }, { 12033, 10, -4 }, { 159, 10, -4 }, { -12555, 10, -4 }, { 10777, 10, -4 }, { -29736, 10, -4 }, { -42747, 10, -4 }, { -3979, 10, -3 }, { -12766, 10, -4 }, { -963, 10, -4 }, { 22592, 10, -4 }, { -24293, 10, -4 }, { -1506, 10, -3 }, { -6364, 10, -4 }, { 37241, 10, -4 }, { -14797, 10, -4 }, { -3803, 10, -3 }, { 13138, 10, -4 }, { 34927, 10, -4 }, { 3565, 10, -4 }, { -8742, 10, -4 }, { -21568, 10, -4 }, { 19866, 10, -4 }, { -27413, 10, -4 }, { -50565, 10, -4 }, { -45299, 10, -4 }, { -21869, 10, -4 }, { -1956, 10, -4 }, { 14011, 10, -4 }, { 23269, 10, -4 }, { 31654, 10, -4 } }, z { { 5712, 10, -4 }, { -2011, 10, -4 }, { -9871, 10, -4 }, { 138, 10, -4 }, { 6327, 10, -4 }, { 5204, 10, -4 }, { 3447, 10, -4 }, { -202, 10, -4 }, { -2538, 10, -4 }, { -3871, 10, -4 }, { 4798, 10, -4 }, { -2501, 10, -4 }, { -1713, 10, -4 }, { 6364, 10, -4 }, { -1426, 10, -3 }, { 528, 10, -3 }, { 2498, 10, -4 }, { -1151, 10, -4 }, { 2469, 10, -4 }, { 7336, 10, -4 }, { 8917, 10, -4 }, { 1533, 10, -4 }, { -15498, 10, -4 }, { 4043, 10, -4 }, { -6347, 10, -4 }, { 7838, 10, -4 }, { 411, 10, -3 }, { -16053, 10, -4 }, { 203, 10, -3 }, { -12497, 10, -4 }, { 7718, 10, -4 }, { -5305, 10, -4 }, { -21423, 10, -4 }, { 13432, 10, -4 }, { 3571, 10, -4 }, { -2926, 10, -4 }, { 13343, 10, -4 }, { 10163, 10, -4 }, { 11741, 10, -4 }, { 2738, 10, -4 }, { -23569, 10, -4 }, { 11177, 10, -4 }, { -7298, 10, -4 }, { 9755, 10, -4 }, { 3466, 10, -4 }, { -19851, 10, -4 }, { -21148, 10, -4 }, { -18381, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C580E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 898273, 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 { 47206, 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 { "10871710 139 18340480183806965975", "11014199 57 17474667733716660026", "11513181 2 18202566198267460886", "11524674 6 17917705790614698318", "12107183 9 18263914467789213426", "12788726 201 18195515107175387499", "13402501 40 18268710506879953931", "138480 1 17475231302134816059", "14117953 113 18267582412513744852", "14251757 5 18269561705258023634", "14790565 3 18410576162721567017", "14840074 17 18040157326737331996", "21133410 171 17045360030403008850", "23559900 14 17834110845416001319", "249057 3 18410855426802391794", "3298306 158 18270674247689949039", "338550 245 18408885110117820334", "3411729 13 18055918697932071209", "4058900 60 18267879288979610121", "5265222 85 18339930410491351196", "7288768 16 17822009851973846610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1282, 10, -2 }, { 507, 10, -2 }, { 108, 10, -2 }, { 543, 10, -2 }, { 486, 10, -2 }, { 34, 10, -2 }, { -1237, 10, -2 }, { -42, 10, -2 }, { -136, 10, -2 }, { 122, 10, -2 }, { 69, 10, -2 }, { 28, 10, -2 }, { -93, 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 { 1169041, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 101, 98, 89, 38, 100, 17, 95, 102, 50, 79, 93, 19, 76, 65, 57, 45, 59, 35, 71, 67, 28, 69, 86, 21, 81, 99, 90, 49, 58, 92, 66, 39, 87, 61, 18, 31, 55, 37, 53, 96, 82, 80, 62, 46, 8, 74, 83, 9, 24, 70, 44, 77, 51, 72, 64, 32, 48, 94, 15, 84, 20, 47, 75, 27, 85, 23, 4, 40, 42, 41, 29, 56, 88, 97, 54, 68, 73, 2, 91, 13, 60, 26, 36, 63, 16, 34, 25, 6, 7, 12, 78, 22, 33, 11, 43, 14, 52, 10, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.54", "14 0.01", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.36", "20 -0.05", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.41", "6 -0.52", "7 0.08", "8 0.09", "9 0.42" } }, { 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 10 15 16 23 24 25 rings", "6 14 19 21 22 26 27 rings", "6 7 8 11 12 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }