PC-Compounds ::= { { id { id cid 657220 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 21, 23, 22, 24, 23, 24, 6, 7, 9, 8, 10, 11, 29, 30, 12, 31, 32, 13, 15, 14, 16, 33, 34, 35, 36, 37, 38, 17, 39, 18, 40, 19, 41, 20, 42, 21, 43, 22, 44, 21, 45, 22, 46, 25, 26, 27, 47, 48, 28, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 7, lbottom 9, right 6, rtop 8, rbottom 10, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -59285, 10, -4 }, { 59285, 10, -4 }, { -60664, 10, -4 }, { 60665, 10, -4 }, { -3125, 10, -4 }, { 3124, 10, -4 }, { 407, 10, -3 }, { -4069, 10, -4 }, { -17902, 10, -4 }, { 17901, 10, -4 }, { 7346, 10, -4 }, { 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10, -4 }, { -19361, 10, -4 }, { 7168, 10, -4 }, { -7167, 10, -4 }, { 24722, 10, -4 }, { -2472, 10, -3 }, { 7705, 10, -4 }, { -7707, 10, -4 }, { 7708, 10, -4 }, { -7704, 10, -4 }, { 8781, 10, -4 }, { -8784, 10, -4 }, { 8785, 10, -4 }, { -8781, 10, -4 }, { 932, 10, -3 }, { -9321, 10, -4 }, { -1984, 10, -4 }, { 1981, 10, -4 }, { 461, 10, -4 }, { -464, 10, -4 }, { -12506, 10, -4 }, { 12502, 10, -4 }, { 18586, 10, -4 }, { 26766, 10, -4 }, { -26764, 10, -4 }, { -18584, 10, -4 }, { 26658, 10, -4 }, { 17809, 10, -4 }, { 34186, 10, -4 }, { -17806, 10, -4 }, { -34183, 10, -4 }, { -26658, 10, -4 }, { 7307, 10, -4 }, { -731, 10, -3 }, { 7301, 10, -4 }, { -7294, 10, -4 }, { 92, 10, -2 }, { -9205, 10, -4 }, { 9206, 10, -4 }, { -9199, 10, -4 }, { 6143, 10, -4 }, { 6404, 10, -4 }, { -6149, 10, -4 }, { -6404, 10, -4 }, { -18654, 10, -4 }, { -10424, 10, -4 }, { -18397, 10, -4 }, { 18647, 10, -4 }, { 1042, 10, -3 }, { 18394, 10, -4 } }, z { { 897, 10, -4 }, { 9, 10, -2 }, { 914, 10, -4 }, { 911, 10, -4 }, { 898, 10, -4 }, { 9, 10, -2 }, { 1432, 10, -4 }, { 1431, 10, -4 }, { 898, 10, -4 }, { 899, 10, -4 }, { -12445, 10, -4 }, { -12448, 10, -4 }, { -11183, 10, -4 }, { -1118, 10, -3 }, { 12978, 10, -4 }, { 1298, 10, -3 }, { -11183, 10, -4 }, { -1118, 10, -3 }, { 12978, 10, -4 }, { 1298, 10, -3 }, { 897, 10, -4 }, { 9, 10, -2 }, { 899, 10, -4 }, { 899, 10, -4 }, { 899, 10, -4 }, { 899, 10, -4 }, { 1118, 10, -4 }, { 1114, 10, -4 }, { 7233, 10, -4 }, { 6801, 10, -4 }, { 6802, 10, -4 }, { 7227, 10, -4 }, { -18221, 10, -4 }, { -18167, 10, -4 }, { -11588, 10, -4 }, { -18175, 10, -4 }, { -11593, 10, -4 }, { -18219, 10, -4 }, { -20685, 10, -4 }, { -20683, 10, -4 }, { 22472, 10, -4 }, { 22474, 10, -4 }, { -20628, 10, -4 }, { -20626, 10, -4 }, { 22423, 10, -4 }, { 22425, 10, -4 }, { -8102, 10, -4 }, { 9743, 10, -4 }, { -8102, 10, -4 }, { 9744, 10, -4 }, { -765, 10, -3 }, { 1129, 10, -4 }, { 10043, 10, -4 }, { -7655, 10, -4 }, { 1125, 10, -4 }, { 10038, 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 "000A074400000001" }, { 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 { 804372, 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 { 40598, 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 17312823789006531484", "10165383 225 17846497037651140958", "10299344 5 15626222411786350599", "106641 1 18410292527354609737", "10674148 151 10375870762778474518", "10883706 142 18410007737918784738", "10930396 42 17676754471062815912", "11135609 99 18339926047643387719", "11315181 36 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"59755656 215 8502378840682635488", "6081469 158 12685091479690999655" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55275, 10, -2 }, { 2345, 10, -2 }, { 194, 10, -2 }, { 116, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 }, { -222, 10, -2 }, { 0, 10, 0 }, { 47, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -16, 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 { 1152805, 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 { 3113, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 5, 2, 6, 3 } } } } }, 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 { "32", "1 -0.23", "10 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.15", "21 0.08", "22 0.08", "23 0.66", "24 0.66", "25 0.06", "26 0.06", "3 -0.57", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.17", "6 -0.17", "7 0.14", "8 0.14", "9 0.03" } }, { 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 { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye 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