PC-Compounds ::= { { id { id cid 53745560 }, 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 }, element { cl, s, n, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 15, 6, 7, 5, 6, 9, 13, 21, 22, 7, 8, 10, 11, 15, 23, 24, 25, 26, 14, 27, 16, 28, 14, 17, 18, 19, 20, 29, 16, 30, 19, 31, 20, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 6, lbottom 27, right 14, rtop 12, rbottom 29, 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 }, conformers { { x { { -75222, 10, -4 }, { -2086, 10, -3 }, { -23709, 10, -4 }, { 65489, 10, -4 }, { -36549, 10, -4 }, { -14272, 10, -4 }, { -36992, 10, -4 }, { -48326, 10, -4 }, { -20782, 10, -4 }, { -442, 10, -4 }, { -49199, 10, -4 }, { 24148, 10, -4 }, { 51607, 10, -4 }, { 9642, 10, -4 }, { -60526, 10, -4 }, { -60941, 10, -4 }, { 29172, 10, -4 }, { 32854, 10, -4 }, { 429, 10, -2 }, { 46584, 10, -4 }, { 74613, 10, -4 }, { 70809, 10, -4 }, { -48209, 10, -4 }, { -28137, 10, -4 }, { -20778, 10, -4 }, { -11123, 10, -4 }, { 2499, 10, -4 }, { -49606, 10, -4 }, { 6948, 10, -4 }, { -70476, 10, -4 }, { 2276, 10, -3 }, { 29111, 10, -4 }, { 4632, 10, -3 }, { 52939, 10, -4 }, { 85019, 10, -4 }, { 74126, 10, -4 }, { 72491, 10, -4 }, { 81725, 10, -4 }, { 66924, 10, -4 }, { 68487, 10, -4 } }, y { { -12095, 10, -4 }, { 15827, 10, -4 }, { -8153, 10, -4 }, { -2881, 10, -4 }, { -3233, 10, -4 }, { 532, 10, -4 }, { 10158, 10, -4 }, { -10382, 10, -4 }, { -21857, 10, -4 }, { -1979, 10, -4 }, { 16943, 10, -4 }, { 4499, 10, -4 }, { -404, 10, -4 }, { 7088, 10, -4 }, { -3654, 10, -4 }, { 9788, 10, -4 }, { -6478, 10, -4 }, { 13022, 10, -4 }, { -8929, 10, -4 }, { 10572, 10, -4 }, { 5873, 10, -4 }, { -14258, 10, -4 }, { -20873, 10, -4 }, { -25759, 10, -4 }, { -2806, 10, -3 }, { -22763, 10, -4 }, { -12178, 10, -4 }, { 27402, 10, -4 }, { 1728, 10, -3 }, { 14949, 10, -4 }, { -13248, 10, -4 }, { 21616, 10, -4 }, { -1757, 10, -3 }, { 17492, 10, -4 }, { 2619, 10, -4 }, { 16098, 10, -4 }, { 594, 10, -3 }, { -14807, 10, -4 }, { -23679, 10, -4 }, { -13591, 10, -4 } }, z { { -4928, 10, -4 }, { 5708, 10, -4 }, { -1067, 10, -4 }, { -4, 10, -4 }, { -4, 10, -2 }, { 1839, 10, -4 }, { 3273, 10, -4 }, { -3009, 10, -4 }, { -4715, 10, -4 }, { 1879, 10, -4 }, { 4488, 10, -4 }, { -609, 10, -4 }, { -208, 10, -4 }, { -822, 10, -4 }, { -1809, 10, -4 }, { 1882, 10, -4 }, { 6379, 10, -4 }, { -7401, 10, -4 }, { 6581, 10, -4 }, { -72, 10, -2 }, { -709, 10, -3 }, { 7232, 10, -4 }, { -5785, 10, -4 }, { -11798, 10, -4 }, { 43, 10, -2 }, { -9771, 10, -4 }, { 4193, 10, -4 }, { 7354, 10, -4 }, { -3537, 10, -4 }, { 2794, 10, -4 }, { 11947, 10, -4 }, { -12912, 10, -4 }, { 12191, 10, -4 }, { -12637, 10, -4 }, { -5993, 10, -4 }, { -3183, 10, -4 }, { -17839, 10, -4 }, { 6453, 10, -4 }, { 3206, 10, -4 }, { 17919, 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 "0334179800000002" }, { 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 { 767409, 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 { 20368, 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 16702009891120431370", "10299344 5 18335421257697724018", "10411042 1 18053943142268730519", "10595046 47 18409168796411864233", "10730089 173 18342177761045627625", "10968037 39 18335139795495054497", "11315181 36 18411421722124133601", "11524674 6 16486971812768402431", "11719270 70 17988925544625349078", "12091667 2 18408888434543579929", "12107183 9 17615403662692521928", "12166972 35 18409730681271970536", "12236239 1 18407760331070581512", "12516196 113 17561363985201220424", "13073987 5 15984554303487592074", "13288520 33 18343864429489747073", "13533116 47 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9 18411699915160001517", "34797466 226 17346323730593235132", "3545911 37 18413389830420093784", "397830 11 16056016095504856498", "4073 2 17895762932313396178", "4214541 1 18411138043296332993", "4325135 7 18412544315021962591", "4340502 62 15626504987008075004", "5104073 3 18341618164965910072", "542803 24 18113900463573768520", "54446538 1 18407760343575948093", "559249 180 18411697677767097375", "59755656 215 18131357375813728254", "59755656 520 17313103072716835875", "67856867 119 18338518655057836068" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44851, 10, -2 }, { 2158, 10, -2 }, { 168, 10, -2 }, { 82, 10, -2 }, { 1047, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 324, 10, -2 }, { 151, 10, -2 }, { -115, 10, -2 }, { 0, 10, 0 }, { 44, 10, -2 }, { -2, 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 { 94791, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 256, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 3, 1 } } } } }, 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 { "31", "1 -0.18", "10 -0.11", "11 -0.15", "12 0.03", "13 0.1", "14 -0.18", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.37", "22 0.37", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.84", "5 0.33", "6 0.33", "7 0.04", "8 -0.15", "9 0.51" } }, { 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 { 3, 10, 0 } }, { 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 { "4", "1 4 cation", "5 2 3 5 6 7 rings", "6 12 13 17 18 19 20 rings", "6 5 7 8 11 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }