PC-Compounds ::= { { id { id cid 647375 }, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 3, 4, 8, 19, 16, 22, 33, 35, 10, 11, 16, 14, 17, 22, 23, 51, 12, 36, 37, 13, 38, 39, 14, 40, 41, 15, 42, 43, 44, 45, 16, 46, 47, 18, 48, 49, 20, 22, 25, 26, 21, 50, 23, 24, 27, 29, 30, 31, 52, 32, 53, 28, 54, 29, 34, 55, 56, 57, 58, 33, 59, 33, 60, 61, 62, 63, 64, 65, 66 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 23887, 10, -4 }, { 1998, 10, -4 }, { 25447, 10, -4 }, { 23203, 10, -4 }, { -2777, 10, -4 }, { 69416, 10, -4 }, { -12249, 10, -4 }, { 10299, 10, -4 }, { -24724, 10, -4 }, { -5341, 10, -4 }, { -25203, 10, -4 }, { -181, 10, -3 }, { -26838, 10, -4 }, { 7547, 10, -4 }, { -1898, 10, -3 }, { -8125, 10, -4 }, { 7851, 10, -4 }, { -686, 10, -3 }, { 37497, 10, -4 }, { -16071, 10, -4 }, { -30349, 10, -4 }, { -11133, 10, -4 }, { -34418, 10, -4 }, { -39991, 10, -4 }, { 4182, 10, -3 }, { 43903, 10, -4 }, { -47969, 10, -4 }, { -57529, 10, -4 }, { -53552, 10, -4 }, { -36351, 10, -4 }, { 52547, 10, -4 }, { 5463, 10, -3 }, { 58953, 10, -4 }, { -72031, 10, -4 }, { 73307, 10, -4 }, { 3758, 10, -4 }, { -1187, 10, -3 }, { -25617, 10, -4 }, { -32706, 10, -4 }, { 2861, 10, -4 }, { -10953, 10, -4 }, { -37308, 10, -4 }, { -22241, 10, -4 }, { 3224, 10, -4 }, { 16904, 10, -4 }, { -1471, 10, -3 }, { -25152, 10, -4 }, { 11099, 10, -4 }, { 13704, 10, -4 }, { -12949, 10, -4 }, { -27926, 10, -4 }, { 36952, 10, -4 }, { 40718, 10, -4 }, { -51043, 10, -4 }, { -61094, 10, -4 }, { -45205, 10, -4 }, { -30286, 10, -4 }, { -3085, 10, -3 }, { 5538, 10, -3 }, { 59581, 10, -4 }, { -75379, 10, -4 }, { -73995, 10, -4 }, { -7806, 10, -3 }, { 65319, 10, -4 }, { 76848, 10, -4 }, { 81761, 10, -4 } }, y { { -9574, 10, -4 }, { 48764, 10, -4 }, { -103, 10, -4 }, { -2377, 10, -3 }, { -7666, 10, -4 }, { -1484, 10, -4 }, { 32406, 10, -4 }, { -5121, 10, -4 }, { -9876, 10, -4 }, { 29139, 10, -4 }, { 26839, 10, -4 }, { 14312, 10, -4 }, { 29941, 10, -4 }, { 9438, 10, -4 }, { 42857, 10, -4 }, { 41922, 10, -4 }, { -12677, 10, -4 }, { -12671, 10, -4 }, { -7149, 10, -4 }, { -15046, 10, -4 }, { -14967, 10, -4 }, { -9856, 10, -4 }, { -12354, 10, -4 }, { -17434, 10, -4 }, { -17624, 10, -4 }, { 5229, 10, -4 }, { -12188, 10, -4 }, { -14659, 10, -4 }, { -17277, 10, -4 }, { -20313, 10, -4 }, { -15722, 10, -4 }, { 7131, 10, -4 }, { -3344, 10, -4 }, { -1449, 10, -3 }, { -12612, 10, -4 }, { 35198, 10, -4 }, { 32, 10, -1 }, { 16103, 10, -4 }, { 31979, 10, -4 }, { 12633, 10, -4 }, { 8297, 10, -4 }, { 30807, 10, -4 }, { 21981, 10, -4 }, { 11588, 10, -4 }, { 15105, 10, -4 }, { 43572, 10, -4 }, { 51646, 10, -4 }, { -23085, 10, -4 }, { -8218, 10, -4 }, { -17255, 10, -4 }, { -7993, 10, -4 }, { -27332, 10, -4 }, { 13526, 10, -4 }, { -1016, 10, -3 }, { -1921, 10, -3 }, { -21909, 10, -4 }, { -29407, 10, -4 }, { -11897, 10, -4 }, { -24274, 10, -4 }, { 16795, 10, -4 }, { -24575, 10, -4 }, { -7835, 10, -4 }, { -10848, 10, -4 }, { -15602, 10, -4 }, { -20965, 10, -4 }, { -9358, 10, -4 } }, z { { -19873, 10, -4 }, { 2837, 10, -4 }, { -30758, 10, -4 }, { -22807, 10, -4 }, { 2794, 10, -3 }, { 17121, 10, -4 }, { -6309, 10, -4 }, { -10121, 10, -4 }, { 21659, 10, -4 }, { -18594, 10, -4 }, { -3206, 10, -4 }, { -19574, 10, -4 }, { 11538, 10, -4 }, { -8542, 10, -4 }, { 13454, 10, -4 }, { 2989, 10, -4 }, { 227, 10, -3 }, { 5075, 10, -4 }, { -8804, 10, -4 }, { -4395, 10, -4 }, { -1309, 10, -4 }, { 19179, 10, -4 }, { 11803, 10, -4 }, { -11127, 10, -4 }, { -67, 10, -3 }, { -8227, 10, -4 }, { 15165, 10, -4 }, { 532, 10, -3 }, { -7796, 10, -4 }, { -25344, 10, -4 }, { 8039, 10, -4 }, { 482, 10, -4 }, { 8615, 10, -4 }, { 8812, 10, -4 }, { 25157, 10, -4 }, { -19316, 10, -4 }, { -26915, 10, -4 }, { -5106, 10, -4 }, { -9301, 10, -4 }, { -29348, 10, -4 }, { -19688, 10, -4 }, { 14573, 10, -4 }, { 1753, 10, -3 }, { 1292, 10, -4 }, { -8844, 10, -4 }, { 23486, 10, -4 }, { 11347, 10, -4 }, { 1209, 10, -4 }, { 1038, 10, -3 }, { -14541, 10, -4 }, { 31117, 10, -4 }, { -934, 10, -4 }, { -1447, 10, -3 }, { 25395, 10, -4 }, { -15392, 10, -4 }, { -316, 10, -2 }, { -25999, 10, -4 }, { -29687, 10, -4 }, { 14079, 10, -4 }, { 889, 10, -4 }, { 11435, 10, -4 }, { 17287, 10, -4 }, { 423, 10, -4 }, { 32028, 10, -4 }, { 1902, 10, -3 }, { 31308, 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 "0009E0CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809175, 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 { 50794, 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 { "10006869 2 18339082722024469188", "10369192 42 16558745763424742768", "11456790 92 18114476634575698779", "11578080 2 17844251722420642250", "12156800 1 17825355597375257089", "12160290 23 17972906685882767301", "12166972 35 17167863101246000302", "12422481 6 17764917591022346129", "12788726 201 18263104195842302980", "131258 38 15727622775719591256", "13692114 37 17764882290639076013", "14028597 1 17894630314534305987", "14114207 22 17765415931387795528", "14705955 166 18343011165232149320", "17349148 13 17676216753466868982", "17980427 23 17774162456223439903", "21304303 282 17825091628716380269", "2132832 1 18186810183792977452", "21344244 78 18057624216391411211", "21927370 108 18186801361998508516", "22223350 30 17461734084007561787", "23559900 14 15864638409036750047", "244849 19 17630054745996811542", "24893992 56 17531254989847797891", "3380486 77 17023482913841182838", "3459 110 18202282485596541624", "392239 28 18410581656016517240", "469060 322 17917415558405412548", "5171179 24 18197763583074912025", "5265222 85 10015571818525523619", "57527295 17 17757009052849359855", "6004065 56 18267306611347496679", "613672 6 18267604527263798719", "6523845 18 17274833450437646734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67984, 10, -2 }, { 1463, 10, -2 }, { 452, 10, -2 }, { 257, 10, -2 }, { 1254, 10, -2 }, { 863, 10, -2 }, { -34, 10, -2 }, { -1138, 10, -2 }, { 736, 10, -2 }, { -39, 10, -1 }, { 25, 10, -2 }, { 108, 10, -2 }, { -8, 10, -1 }, { -98, 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 { 1437913, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3827, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 130, 104, 68, 29, 111, 7, 118, 10, 42, 147, 135, 123, 108, 63, 52, 122, 61, 13, 35, 98, 115, 72, 87, 148, 109, 11, 105, 144, 46, 22, 149, 81, 26, 18, 94, 67, 128, 65, 125, 77, 51, 145, 73, 142, 56, 33, 37, 32, 91, 15, 71, 34, 80, 50, 60, 138, 55, 86, 102, 62, 28, 38, 20, 127, 97, 75, 116, 79, 140, 82, 99, 136, 6, 25, 90, 41, 36, 129, 113, 57, 124, 43, 100, 126, 146, 76, 93, 66, 141, 89, 117, 139, 74, 78, 44, 137, 106, 83, 21, 121, 101, 54, 4, 64, 19, 120, 49, 107, 112, 69, 53, 39, 12, 134, 48, 110, 16, 58, 131, 132, 17, 88, 103, 59, 31, 40, 9, 92, 2, 47, 70, 96, 95, 85, 114, 14, 3, 23, 143, 8, 119, 84, 27, 30, 5, 133, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.45", "10 0.3", "11 0.3", "14 0.36", "15 0.06", "16 0.57", "17 0.49", "18 -0.12", "19 -0.01", "2 -0.57", "20 -0.18", "21 0.03", "22 0.62", "23 0.12", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.65", "30 0.14", "31 -0.15", "32 -0.15", "33 0.08", "34 0.14", "35 0.28", "4 -0.65", "5 -0.57", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.36", "60 0.15", "7 -0.66", "8 -0.85", "9 -0.55" } }, { 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 { 98, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 7 11 13 15 16 rings", "6 19 25 26 31 32 33 rings", "6 21 23 24 27 28 29 rings", "6 9 18 20 21 22 23 rings" } } }, count { heavy-atom 35, 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 4 } } }