PC-Compounds ::= { { id { id cid 51030996 }, 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 }, element { s, s, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 4, 5, 9, 15, 17, 19, 11, 20, 23, 25, 28, 26, 29, 23, 33, 15, 22, 17, 23, 24, 38, 24, 25, 24, 26, 16, 17, 18, 21, 30, 20, 31, 32, 34, 35, 22, 36, 37, 27, 27, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 16837, 10, -4 }, { 42916, 10, -4 }, { 54686, 10, -4 }, { 22369, 10, -4 }, { 18889, 10, -4 }, { -607, 10, -3 }, { -44158, 10, -4 }, { -68856, 10, -4 }, { 3, 10, -4 }, { 15076, 10, -4 }, { 47429, 10, -4 }, { -22432, 10, -4 }, { -33237, 10, -4 }, { -45791, 10, -4 }, { 22633, 10, -4 }, { 33696, 10, -4 }, { 41732, 10, -4 }, { 37232, 10, -4 }, { 5674, 10, -3 }, { 64101, 10, -4 }, { 29702, 10, -4 }, { 18818, 10, -4 }, { -9527, 10, -4 }, { -34417, 10, -4 }, { -44858, 10, -4 }, { -57027, 10, -4 }, { -57169, 10, -4 }, { -31208, 10, -4 }, { -68108, 10, -4 }, { 45886, 10, -4 }, { 52573, 10, -4 }, { 63413, 10, -4 }, { -3557, 10, -4 }, { 69066, 10, -4 }, { 71839, 10, -4 }, { 32289, 10, -4 }, { 12625, 10, -4 }, { -2366, 10, -3 }, { -66345, 10, -4 }, { -32321, 10, -4 }, { -24769, 10, -4 }, { -26632, 10, -4 }, { -78273, 10, -4 }, { -64028, 10, -4 }, { -62206, 10, -4 } }, y { { 9833, 10, -4 }, { -19478, 10, -4 }, { -9616, 10, -4 }, { 19955, 10, -4 }, { -4278, 10, -4 }, { -8032, 10, -4 }, { -2963, 10, -3 }, { 8939, 10, -4 }, { 1265, 10, -3 }, { 21762, 10, -4 }, { 282, 10, -4 }, { 8032, 10, -4 }, { -10989, 10, -4 }, { 8628, 10, -4 }, { 12684, 10, -4 }, { 6382, 10, -4 }, { -3539, 10, -4 }, { 9603, 10, -4 }, { -26709, 10, -4 }, { -15946, 10, -4 }, { 18896, 10, -4 }, { 24639, 10, -4 }, { 3052, 10, -4 }, { 1566, 10, -4 }, { -16849, 10, -4 }, { 2167, 10, -4 }, { -10698, 10, -4 }, { -3547, 10, -3 }, { 22165, 10, -4 }, { 5098, 10, -4 }, { -34076, 10, -4 }, { -31901, 10, -4 }, { 21681, 10, -4 }, { -8661, 10, -4 }, { -20466, 10, -4 }, { 21585, 10, -4 }, { 31949, 10, -4 }, { 17486, 10, -4 }, { -15646, 10, -4 }, { -45577, 10, -4 }, { -29803, 10, -4 }, { -36282, 10, -4 }, { 26185, 10, -4 }, { 22166, 10, -4 }, { 28638, 10, -4 } }, z { { -1309, 10, -3 }, { 8341, 10, -4 }, { -16947, 10, -4 }, { -22024, 10, -4 }, { -1615, 10, -3 }, { -2678, 10, -4 }, { 9879, 10, -4 }, { -2346, 10, -4 }, { -11368, 10, -4 }, { 9641, 10, -4 }, { -10114, 10, -4 }, { -7097, 10, -4 }, { 1446, 10, -4 }, { -4748, 10, -4 }, { 3063, 10, -4 }, { 8529, 10, -4 }, { 928, 10, -4 }, { 21585, 10, -4 }, { -765, 10, -4 }, { -8359, 10, -4 }, { 28676, 10, -4 }, { 2231, 10, -3 }, { -6586, 10, -4 }, { -3281, 10, -4 }, { 5003, 10, -4 }, { -998, 10, -4 }, { 3992, 10, -4 }, { 10699, 10, -4 }, { -7542, 10, -4 }, { 26371, 10, -4 }, { -7711, 10, -4 }, { 6171, 10, -4 }, { -14743, 10, -4 }, { -1822, 10, -4 }, { -14648, 10, -4 }, { 38854, 10, -4 }, { 27401, 10, -4 }, { -10617, 10, -4 }, { 6919, 10, -4 }, { 14738, 10, -4 }, { 17509, 10, -4 }, { 782, 10, -4 }, { -799, 10, -3 }, { -17705, 10, -4 }, { -968, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030AABD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 782479, 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 { 55891, 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 { "10319926 262 18408318904695012419", "10462674 125 15690106524194843575", "10673678 19 18121786295067862140", "11045977 3 18342737429538513771", "11545043 162 18411985797200523019", "11796584 16 18408329877867254238", "12128747 34 18201152135744871056", "12616971 3 15984831471255572779", "12633257 1 16917063386870016172", "13583140 156 17986385801123055427", "13782708 43 18201156676279800415", "14251758 9 18334570244530262405", "14840074 17 15502372327371331331", "14950920 106 17702679889682382947", "15001296 14 17168989048597845247", "15348495 7 18130221666111709131", "15537594 2 16081083788376465841", "19319366 153 14056712461739482056", "21033648 29 18271231824539335961", "21315764 119 18334296427179592403", "21521721 280 13984960523407165084", "23516275 137 17097230323948566586", "235170 7 10665494215593213425", "23559900 14 18335421300621088349", "3004659 81 17748828535803906405", "437815 12 18130511851382550026", "44317340 157 11747203629018233587", "5104073 3 17059772351140265415", "59755656 215 18337108960775430935", "6371380 46 18339636751066422491", "6823239 73 18334573572977085642", "8863177 126 18341613762946522058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5394, 10, -1 }, { 1719, 10, -2 }, { 316, 10, -2 }, { 195, 10, -2 }, { 1601, 10, -2 }, { 164, 10, -2 }, { 61, 10, -2 }, { 548, 10, -2 }, { -166, 10, -2 }, { 31, 10, -2 }, { 148, 10, -2 }, { -265, 10, -2 }, { -118, 10, -2 }, { 328, 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 { 1119711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 308, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 30, 101, 68, 109, 103, 79, 128, 74, 130, 22, 57, 60, 122, 86, 38, 90, 132, 124, 32, 83, 111, 11, 47, 41, 82, 107, 27, 76, 59, 123, 70, 45, 56, 51, 64, 12, 63, 72, 117, 92, 50, 93, 127, 95, 28, 91, 62, 94, 85, 44, 119, 39, 31, 9, 89, 73, 55, 78, 23, 24, 21, 125, 36, 105, 26, 46, 61, 25, 49, 66, 75, 71, 67, 115, 97, 53, 10, 35, 3, 87, 118, 104, 80, 106, 65, 52, 13, 96, 40, 15, 20, 19, 8, 110, 116, 69, 29, 131, 112, 37, 6, 126, 129, 100, 81, 114, 88, 108, 54, 33, 77, 98, 113, 34, 121, 18, 7, 48, 99, 84, 16, 17, 102, 14, 5, 2, 120, 42, 58, 4 } } } } }, 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 1.45", "10 -0.62", "11 -0.51", "12 -0.55", "13 -0.62", "14 -0.62", "15 0.3", "16 0.09", "17 0.5", "18 -0.15", "19 0.23", "2 -0.37", "20 0.28", "21 -0.15", "22 0.16", "23 0.87", "24 0.74", "25 0.39", "26 0.39", "27 -0.15", "28 0.28", "29 0.28", "3 -0.22", "30 0.15", "33 0.42", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.36", "8 -0.36", "9 -0.79" } }, { 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 { 88, 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "6 10 15 16 18 21 22 rings", "6 13 14 24 25 26 27 rings", "6 2 3 11 17 19 20 rings" } } }, count { heavy-atom 29, 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 5 } } }