PC-Compounds ::= { { id { id cid 12227258 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 13, rbottom 38, parity same, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 42, parity same, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 48, 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, 49 }, conformers { { x { { 33086, 10, -4 }, { 2606, 10, -4 }, { 11583, 10, -4 }, { 3638, 10, -4 }, { -10461, 10, -4 }, { -6901, 10, -4 }, { -14515, 10, -4 }, { -824, 10, -4 }, { 11232, 10, -4 }, { -18257, 10, -4 }, { -26812, 10, -4 }, { -24618, 10, -4 }, { -24816, 10, -4 }, { -37896, 10, -4 }, { -14109, 10, -4 }, { -633, 10, -4 }, { 9197, 10, -4 }, { 23006, 10, -4 }, { 29604, 10, -4 }, { 30196, 10, -4 }, { 25696, 10, -4 }, { 16812, 10, -4 }, { 19411, 10, -4 }, { 10339, 10, -4 }, { -1118, 10, -4 }, { -2173, 10, -4 }, { -13844, 10, -4 }, { 8242, 10, -4 }, { -7354, 10, -4 }, { -5957, 10, -4 }, { 21716, 10, -4 }, { 11596, 10, -4 }, { 712, 10, -3 }, { -18862, 10, -4 }, { -3132, 10, -3 }, { -35335, 10, -4 }, { -25386, 10, -4 }, { -30395, 10, -4 }, { -3788, 10, -3 }, { -46317, 10, -4 }, { -39849, 10, -4 }, { -15426, 10, -4 }, { 1937, 10, -4 }, { 6766, 10, -4 }, { 23837, 10, -4 }, { 30114, 10, -4 }, { 39806, 10, -4 }, { 40381, 10, -4 }, { 16455, 10, -4 } }, y { { -8346, 10, -4 }, { 1836, 10, -3 }, { 20129, 10, -4 }, { 24492, 10, -4 }, { 10797, 10, -4 }, { 14049, 10, -4 }, { 8684, 10, -4 }, { 32303, 10, -4 }, { 10762, 10, -4 }, { 632, 10, -3 }, { 964, 10, -4 }, { -55, 10, -2 }, { -1557, 10, -3 }, { -22698, 10, -4 }, { -18836, 10, -4 }, { -13454, 10, -4 }, { -17616, 10, -4 }, { -12799, 10, -4 }, { -10857, 10, -4 }, { -9997, 10, -4 }, { -11188, 10, -4 }, { 10999, 10, -4 }, { 27565, 10, -4 }, { 25841, 10, -4 }, { 34203, 10, -4 }, { 5643, 10, -4 }, { 18627, 10, -4 }, { 38263, 10, -4 }, { 37958, 10, -4 }, { 31657, 10, -4 }, { 10918, 10, -4 }, { 16883, 10, -4 }, { 1603, 10, -4 }, { 12844, 10, -4 }, { 7397, 10, -4 }, { 1402, 10, -4 }, { -8023, 10, -4 }, { -7976, 10, -4 }, { -2827, 10, -3 }, { -15705, 10, -4 }, { -29835, 10, -4 }, { -26632, 10, -4 }, { -7874, 10, -4 }, { -24372, 10, -4 }, { -3776, 10, -4 }, { -20384, 10, -4 }, { -6954, 10, -4 }, { -631, 10, -3 }, { -16781, 10, -4 } }, z { { 23981, 10, -4 }, { 6941, 10, -4 }, { -5611, 10, -4 }, { -1779, 10, -3 }, { 3576, 10, -4 }, { -21153, 10, -4 }, { -9199, 10, -4 }, { 12674, 10, -4 }, { 17314, 10, -4 }, { 15002, 10, -4 }, { -13397, 10, -4 }, { 15381, 10, -4 }, { 4767, 10, -4 }, { 2187, 10, -4 }, { -2796, 10, -4 }, { -2197, 10, -4 }, { -10384, 10, -4 }, { -10499, 10, -4 }, { -23959, 10, -4 }, { 549, 10, -4 }, { 14614, 10, -4 }, { -8174, 10, -4 }, { -3621, 10, -4 }, { -2636, 10, -3 }, { -15999, 10, -4 }, { -26375, 10, -4 }, { -28309, 10, -4 }, { 14255, 10, -4 }, { 5934, 10, -4 }, { 22332, 10, -4 }, { 14423, 10, -4 }, { 26481, 10, -4 }, { 21434, 10, -4 }, { 23653, 10, -4 }, { -21196, 10, -4 }, { -66, 10, -2 }, { -19438, 10, -4 }, { 2426, 10, -3 }, { -7244, 10, -4 }, { 1852, 10, -4 }, { 1027, 10, -3 }, { -1032, 10, -3 }, { 6365, 10, -4 }, { -18575, 10, -4 }, { -3001, 10, -3 }, { -29341, 10, -4 }, { -23155, 10, -4 }, { -463, 10, -4 }, { 16508, 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 "00BA92BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1419871, 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 { "10165383 225 16901063014532183548", "10863032 1 15575862520202854861", "11578080 2 18113610209642162180", "12035758 1 18190161439642391777", "12592029 89 17608653047834555340", "13027679 85 18270141048890942005", "133893 2 17972331860681901289", "14142880 1 17833012463085322476", "14181834 199 18052521459867464799", "144361 1 18190174787793982053", "14817 1 13703488054419358588", "15881359 60 18267856207677226484", "16945 1 18125738802158987159", "17357779 13 18343011181905661303", "17492 54 17681583607261049094", "20600515 1 18336537240129376298", "20691752 17 17460037490426770411", "20905425 154 17690278630833642366", "21421861 104 17840604904835347235", "21731516 1 18113627776047404634", "23419403 2 18049968325100663197", "23557571 272 18339636720806901302", "2748010 2 18060136496770085078", "598444 67 17268093258325857233", "81228 2 18124317107870332249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 467, 10, -2 }, { 309, 10, -2 }, { 229, 10, -2 }, { 8, 10, -2 }, { 15, 10, -1 }, { 6, 10, -2 }, { -388, 10, -2 }, { -67, 10, -2 }, { 13, 10, -2 }, { 11, 10, -2 }, { -128, 10, -2 }, { 43, 10, -2 }, { 28, 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 { 876494, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 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 { "24", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.5", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.06", "5 -0.14", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }