PC-Compounds ::= { { id { id cid 54705022 }, 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 }, element { cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 11, 12, 16, 37, 15, 8, 11, 12, 12, 15, 34, 9, 25, 26, 10, 27, 28, 14, 29, 30, 13, 15, 16, 31, 32, 33, 17, 18, 35, 19, 36, 20, 21, 22, 38, 23, 39, 24, 40, 24, 41 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 15, right 16, rtop 4, rbottom 17, parity any, type planar }, planar { left 17, ltop 16, lbottom 35, right 18, rtop 19, rbottom 36, parity any, 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 }, conformers { { x { { 70458, 10, -4 }, { -6175, 10, -4 }, { -51769, 10, -4 }, { 2448, 10, -4 }, { -22178, 10, -4 }, { -2902, 10, -3 }, { -36608, 10, -4 }, { -31856, 10, -4 }, { -34708, 10, -4 }, { -37957, 10, -4 }, { -15464, 10, -4 }, { -39953, 10, -4 }, { -13074, 10, -4 }, { -41342, 10, -4 }, { -24041, 10, -4 }, { -461, 10, -4 }, { 10946, 10, -4 }, { 23793, 10, -4 }, { 35283, 10, -4 }, { 33913, 10, -4 }, { 47532, 10, -4 }, { 44788, 10, -4 }, { 58408, 10, -4 }, { 57036, 10, -4 }, { -23453, 10, -4 }, { -40547, 10, -4 }, { -26047, 10, -4 }, { -43092, 10, -4 }, { -29408, 10, -4 }, { -46448, 10, -4 }, { -32948, 10, -4 }, { -43607, 10, -4 }, { -50077, 10, -4 }, { -44432, 10, -4 }, { 10333, 10, -4 }, { 2638, 10, -3 }, { -5548, 10, -4 }, { 24718, 10, -4 }, { 48775, 10, -4 }, { 43603, 10, -4 }, { 67891, 10, -4 } }, y { { 23084, 10, -4 }, { 719, 10, -3 }, { -2974, 10, -4 }, { -32572, 10, -4 }, { -3686, 10, -3 }, { 2523, 10, -4 }, { -19511, 10, -4 }, { 16481, 10, -4 }, { 24823, 10, -4 }, { 39406, 10, -4 }, { -818, 10, -4 }, { -6296, 10, -4 }, { -15157, 10, -4 }, { 47327, 10, -4 }, { -25004, 10, -4 }, { -19391, 10, -4 }, { -10489, 10, -4 }, { -14106, 10, -4 }, { -4946, 10, -4 }, { 7175, 10, -4 }, { -8396, 10, -4 }, { 15845, 10, -4 }, { 272, 10, -4 }, { 12393, 10, -4 }, { 20832, 10, -4 }, { 16841, 10, -4 }, { 24448, 10, -4 }, { 204, 10, -2 }, { 44056, 10, -4 }, { 39839, 10, -4 }, { 47322, 10, -4 }, { 57718, 10, -4 }, { 43106, 10, -4 }, { -25935, 10, -4 }, { 124, 10, -4 }, { -24518, 10, -4 }, { -37957, 10, -4 }, { 10202, 10, -4 }, { -17797, 10, -4 }, { 25226, 10, -4 }, { -2546, 10, -4 } }, z { { -2501, 10, -4 }, { -4152, 10, -4 }, { -4825, 10, -4 }, { 4526, 10, -4 }, { 3865, 10, -4 }, { -4894, 10, -4 }, { -578, 10, -4 }, { -8077, 10, -4 }, { 4368, 10, -4 }, { 1053, 10, -4 }, { -3211, 10, -4 }, { -3563, 10, -4 }, { -73, 10, -4 }, { 13586, 10, -4 }, { 1301, 10, -4 }, { 1602, 10, -4 }, { 454, 10, -4 }, { 2014, 10, -4 }, { 902, 10, -4 }, { -5863, 10, -4 }, { 6617, 10, -4 }, { -6915, 10, -4 }, { 5565, 10, -4 }, { -12, 10, -2 }, { -13612, 10, -4 }, { -14757, 10, -4 }, { 11096, 10, -4 }, { 9895, 10, -4 }, { -3989, 10, -4 }, { -5866, 10, -4 }, { 20613, 10, -4 }, { 11004, 10, -4 }, { 18658, 10, -4 }, { 344, 10, -4 }, { -3, 10, -3 }, { 3802, 10, -4 }, { 5197, 10, -4 }, { -10784, 10, -4 }, { 11937, 10, -4 }, { -12279, 10, -4 }, { 10069, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BB7E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 702823, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "10411042 1 17615409594502319355", "10493431 412 18266463101255753305", "10595046 47 18335978757569917674", "10937287 8 18123754158397238345", "11135609 187 18190729861711780717", "12107183 9 18118110382682059578", "12236239 1 17676759972604399770", "12390115 104 18269565952833258993", "12596602 18 17095797823743571522", "12788726 201 18412261770492919587", "13140716 1 18191876836743205747", "13965767 371 17752771229528815108", "14251764 38 18411140229766931284", "14251764 75 18054516798789689513", "14739800 52 18266720528942390808", "14790565 3 18123191208085562593", "15196674 1 18261951946944225166", "155225 5 18411983546543643240", "17844677 252 18408609184402418742", "21033650 10 18191893252160692382", "23559900 14 18267577103755020000", "283562 15 18409725141729028995", "350125 39 18409448119989767569", "4073 2 17677051382399648834", "4214541 1 18261951942432999590", "5104073 3 18113614569792966858", "633830 44 18125997170264659847", "636775 72 18269270335374080344", "7064713 232 18335699408417480476", "7808743 9 18339358574113314817", "9981440 41 18333731308152363803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46234, 10, -2 }, { 1451, 10, -2 }, { 479, 10, -2 }, { 84, 10, -2 }, { 1886, 10, -2 }, { 332, 10, -2 }, { 7, 10, -2 }, { 1204, 10, -2 }, { 8, 10, -2 }, { -759, 10, -2 }, { 156, 10, -2 }, { -17, 10, -2 }, { 42, 10, -2 }, { -175, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 967001, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 6, 5, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.18", "11 0.62", "12 0.69", "13 0.03", "15 0.62", "16 0.08", "17 -0.15", "18 -0.18", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "3 -0.57", "34 0.37", "35 0.15", "36 0.15", "37 0.45", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "6 19 20 21 22 23 24 rings", "6 6 7 11 12 13 15 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 11 } } }