PC-Compounds ::= { { id { id cid 60452145 }, 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 }, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 14, 20, 23, 21, 24, 22, 25, 7, 8, 12, 13, 14, 40, 9, 26, 27, 10, 28, 29, 11, 30, 31, 11, 32, 33, 34, 35, 13, 36, 37, 38, 39, 15, 16, 41, 17, 42, 18, 19, 21, 43, 20, 44, 22, 22, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { 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, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 14, lbottom 41, right 16, rtop 42, rbottom 17, parity opposite, 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 }, conformers { { x { { 17224, 10, -4 }, { -46251, 10, -4 }, { -55103, 10, -4 }, { -64241, 10, -4 }, { 57458, 10, -4 }, { 22306, 10, -4 }, { 6114, 10, -3 }, { 63998, 10, -4 }, { 76271, 10, -4 }, { 79224, 10, -4 }, { 83729, 10, -4 }, { 42934, 10, -4 }, { 36605, 10, -4 }, { 13746, 10, -4 }, { -556, 10, -4 }, { -9405, 10, -4 }, { -23765, 10, -4 }, { -32796, 10, -4 }, { -28329, 10, -4 }, { -41923, 10, -4 }, { -46391, 10, -4 }, { -50953, 10, -4 }, { -36368, 10, -4 }, { -49615, 10, -4 }, { -68937, 10, -4 }, { 5652, 10, -3 }, { 57696, 10, -4 }, { 60626, 10, -4 }, { 61356, 10, -4 }, { 78803, 10, -4 }, { 79551, 10, -4 }, { 8271, 10, -3 }, { 83847, 10, -4 }, { 94531, 10, -4 }, { 81776, 10, -4 }, { 40356, 10, -4 }, { 38571, 10, -4 }, { 40237, 10, -4 }, { 38854, 10, -4 }, { 18431, 10, -4 }, { -313, 10, -3 }, { -6139, 10, -4 }, { -28715, 10, -4 }, { -21081, 10, -4 }, { -41593, 10, -4 }, { -29239, 10, -4 }, { -31441, 10, -4 }, { -57948, 10, -4 }, { -4506, 10, -3 }, { -42738, 10, -4 }, { -7968, 10, -3 }, { -67278, 10, -4 }, { -63965, 10, -4 } }, y { { 14117, 10, -4 }, { -2491, 10, -3 }, { 21916, 10, -4 }, { -4213, 10, -4 }, { -4438, 10, -4 }, { -8505, 10, -4 }, { 9151, 10, -4 }, { -8029, 10, -4 }, { 10462, 10, -4 }, { -7282, 10, -4 }, { 649, 10, -3 }, { -5657, 10, -4 }, { -7384, 10, -4 }, { 2425, 10, -4 }, { -1598, 10, -4 }, { 6775, 10, -4 }, { 3898, 10, -4 }, { 14347, 10, -4 }, { -9276, 10, -4 }, { -12001, 10, -4 }, { 11622, 10, -4 }, { -1552, 10, -4 }, { -34992, 10, -4 }, { 35078, 10, -4 }, { -6443, 10, -4 }, { 11705, 10, -4 }, { 16577, 10, -4 }, { -1461, 10, -4 }, { -18302, 10, -4 }, { 20781, 10, -4 }, { 4095, 10, -4 }, { -14904, 10, -4 }, { -9557, 10, -4 }, { 6497, 10, -4 }, { 13886, 10, -4 }, { -14573, 10, -4 }, { 2866, 10, -4 }, { -16545, 10, -4 }, { 994, 10, -4 }, { -17821, 10, -4 }, { -11402, 10, -4 }, { 16519, 10, -4 }, { 244, 10, -2 }, { -17214, 10, -4 }, { -44615, 10, -4 }, { -35407, 10, -4 }, { -33932, 10, -4 }, { 41997, 10, -4 }, { 37783, 10, -4 }, { 36393, 10, -4 }, { -8426, 10, -4 }, { 2414, 10, -4 }, { -15125, 10, -4 } }, z { { -11537, 10, -4 }, { -1124, 10, -4 }, { 3617, 10, -4 }, { 2769, 10, -4 }, { 1783, 10, -4 }, { -9764, 10, -4 }, { -2431, 10, -4 }, { 14445, 10, -4 }, { -4227, 10, -4 }, { 13199, 10, -4 }, { 8462, 10, -4 }, { 3001, 10, -4 }, { -10729, 10, -4 }, { -10253, 10, -4 }, { -9034, 10, -4 }, { -3426, 10, -4 }, { -1795, 10, -4 }, { 168, 10, -4 }, { -2222, 10, -4 }, { -686, 10, -4 }, { 1702, 10, -4 }, { 1274, 10, -4 }, { -3166, 10, -4 }, { 3925, 10, -4 }, { 16046, 10, -4 }, { -12022, 10, -4 }, { 4892, 10, -4 }, { 22573, 10, -4 }, { 17238, 10, -4 }, { -6913, 10, -4 }, { -12542, 10, -4 }, { 6115, 10, -4 }, { 22871, 10, -4 }, { 6639, 10, -4 }, { 16324, 10, -4 }, { 8883, 10, -4 }, { 8378, 10, -4 }, { -15522, 10, -4 }, { -17395, 10, -4 }, { -8558, 10, -4 }, { -12867, 10, -4 }, { 138, 10, -4 }, { 399, 10, -4 }, { -3466, 10, -4 }, { -3314, 10, -4 }, { 514, 10, -3 }, { -12892, 10, -4 }, { 5535, 10, -4 }, { -5662, 10, -4 }, { 12349, 10, -4 }, { 15591, 10, -4 }, { 2226, 10, -3 }, { 20485, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039A6D3100000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 754009, 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 { 40606, 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 { "10 15 18413110558571688952", "10299344 5 18186801388116205410", "10319926 262 18271796956219995360", "10411042 1 18052537970597963487", "106641 1 18334294297340069736", "10835480 77 18130787798298643789", "11315181 36 18260547835993061357", "12516196 113 17894910733371255796", "12596602 18 18409448051386147544", "12616971 3 16950573172558536310", "13073987 5 18337114454049112695", "13403585 85 18343302548413736629", "13668630 136 15357698599677062978", "13782708 43 12829791629364482097", "14251764 18 18259987080773203076", "14394314 77 17895192143301516789", "14461889 52 18202847665028431790", "14844126 61 18339082709160951827", "14849402 71 18115594880408721380", "15021287 119 16877948230425867093", "15348495 7 18272365408400919562", "15461852 350 17703781535998192717", "15716309 27 17967811656895762710", "16989713 51 17202192117797751095", "17093844 174 18334292050840312145", "17780758 139 18408039628641369479", "2026 5 13984654837483795944", "21130935 74 18335422305643877538", "21150785 3 11167931473186253964", "21315763 178 17676201343250584026", "22061861 79 13767929018316815566", "22224240 67 18059851783942038510", "23081809 10 17748835124510390540", "23522609 53 17824005423129935716", "23559900 14 18342454893842180401", "3663271 9 18334290951512963338", "4073 2 18408890637751623978", "5104073 3 18268436732795384139", "5364581 5 18057596762306853945", "559249 180 18113336393351080399", "58260988 114 16443645592216180467", "67856867 119 18263368151647913588", "68570916 9 18335138752387766028", "9953998 17 18272649069057320642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48105, 10, -2 }, { 2524, 10, -2 }, { 256, 10, -2 }, { 114, 10, -2 }, { 3781, 10, -2 }, { 1, 10, -2 }, { 2, 10, -1 }, { 195, 10, -2 }, { 1036, 10, -2 }, { -606, 10, -2 }, { 3, 10, -2 }, { 93, 10, -2 }, { -15, 10, -2 }, { -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 { 983515, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 279, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 9, 39, 66, 31, 100, 87, 81, 79, 53, 41, 84, 93, 88, 51, 46, 90, 5, 56, 92, 43, 21, 29, 49, 3, 63, 91, 50, 64, 54, 60, 77, 24, 34, 72, 95, 11, 58, 85, 42, 83, 45, 99, 86, 61, 67, 98, 75, 62, 65, 14, 59, 44, 1, 101, 52, 17, 57, 74, 40, 70, 80, 30, 97, 28, 69, 4, 32, 22, 71, 78, 38, 89, 16, 10, 73, 96, 48, 55, 36, 23, 6, 47, 94, 20, 25, 12, 13, 8, 76, 27, 33, 82, 18, 26, 19, 2, 7, 37, 35, 15, 68 } } } } }, 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 -0.57", "12 0.27", "13 0.3", "14 0.62", "15 -0.14", "16 -0.18", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.08", "23 0.28", "24 0.28", "25 0.28", "3 -0.36", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.81", "6 -0.73", "7 0.27", "8 0.27" } }, { 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 { 102, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 17 18 19 20 21 22 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 2 } } }