PC-Compounds ::= { { id { id cid 60138204 }, 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 }, element { o, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 7, 7, 11, 12, 36, 13, 14, 17, 13, 15, 22, 9, 10, 13, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 16, 16, 19, 18, 20, 21, 22, 37, 23, 38, 24, 39, 25, 40, 23, 41, 26, 42, 26, 43, 44 }, order { double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 9787, 10, -4 }, { 64183, 10, -4 }, { 57642, 10, -4 }, { -38921, 10, -4 }, { -6085, 10, -4 }, { 1575, 10, -4 }, { 55109, 10, -4 }, { -21896, 10, -4 }, { -25008, 10, -4 }, { -23311, 10, -4 }, { -38429, 10, -4 }, { -36793, 10, -4 }, { -8052, 10, -4 }, { 6925, 10, -4 }, { 14792, 10, -4 }, { 17949, 10, -4 }, { -17039, 10, -4 }, { 31294, 10, -4 }, { 25191, 10, -4 }, { -18837, 10, -4 }, { -25871, 10, -4 }, { 41554, 10, -4 }, { 3851, 10, -3 }, { -29467, 10, -4 }, { -36503, 10, -4 }, { -383, 10, -2 }, { -29562, 10, -4 }, { -17173, 10, -4 }, { -25138, 10, -4 }, { -22259, 10, -4 }, { -15304, 10, -4 }, { -40027, 10, -4 }, { -46644, 10, -4 }, { -44945, 10, -4 }, { -37199, 10, -4 }, { -31626, 10, -4 }, { 33517, 10, -4 }, { 22955, 10, -4 }, { -12109, 10, -4 }, { -24483, 10, -4 }, { 46236, 10, -4 }, { -3088, 10, -3 }, { -43346, 10, -4 }, { -46573, 10, -4 } }, y { { 24598, 10, -4 }, { -6793, 10, -4 }, { 14105, 10, -4 }, { -36026, 10, -4 }, { 7203, 10, -4 }, { -15296, 10, -4 }, { 185, 10, -3 }, { -12294, 10, -4 }, { -20692, 10, -4 }, { -20747, 10, -4 }, { -27853, 10, -4 }, { -27915, 10, -4 }, { -6621, 10, -4 }, { 12648, 10, -4 }, { -10734, 10, -4 }, { 2815, 10, -4 }, { 16493, 10, -4 }, { 7042, 10, -4 }, { -20078, 10, -4 }, { 25674, 10, -4 }, { 16331, 10, -4 }, { -2368, 10, -4 }, { -15921, 10, -4 }, { 34694, 10, -4 }, { 2535, 10, -3 }, { 34533, 10, -4 }, { -4588, 10, -4 }, { -28197, 10, -4 }, { -14368, 10, -4 }, { -1438, 10, -3 }, { -28233, 10, -4 }, { -34312, 10, -4 }, { -20587, 10, -4 }, { -20659, 10, -4 }, { -34418, 10, -4 }, { -43141, 10, -4 }, { 17656, 10, -4 }, { -30694, 10, -4 }, { 25862, 10, -4 }, { 9443, 10, -4 }, { -23545, 10, -4 }, { 41828, 10, -4 }, { 25264, 10, -4 }, { 41561, 10, -4 } }, z { { -812, 10, -4 }, { 63, 10, -3 }, { -928, 10, -4 }, { -1762, 10, -4 }, { -163, 10, -4 }, { 946, 10, -4 }, { -8, 10, -4 }, { -666, 10, -4 }, { 1173, 10, -3 }, { -13331, 10, -4 }, { 10361, 10, -4 }, { -13751, 10, -4 }, { 263, 10, -4 }, { -609, 10, -4 }, { 882, 10, -4 }, { -127, 10, -4 }, { 298, 10, -4 }, { -404, 10, -4 }, { 161, 10, -3 }, { -10048, 10, -4 }, { 11091, 10, -4 }, { 323, 10, -4 }, { 134, 10, -3 }, { -9601, 10, -4 }, { 1154, 10, -3 }, { 1194, 10, -4 }, { -1502, 10, -4 }, { 13429, 10, -4 }, { 20681, 10, -4 }, { -22203, 10, -4 }, { -13967, 10, -4 }, { 19064, 10, -4 }, { 10301, 10, -4 }, { -14838, 10, -4 }, { -22558, 10, -4 }, { -1249, 10, -4 }, { -117, 10, -3 }, { 2357, 10, -4 }, { -18584, 10, -4 }, { 19375, 10, -4 }, { 1919, 10, -4 }, { -17667, 10, -4 }, { 19973, 10, -4 }, { 1547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0395A2DC00000001" }, { 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 { 901971, 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 { 50857, 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 18193839473272319651", "10670039 82 18189631587113298228", "1100329 8 17903066738448092058", "11045515 52 18192986243949167087", "11101153 10 18191592071795367628", "12422481 6 18052572957184500179", "12553582 1 18267297827575010322", "12643181 29 18054516803570018582", "12788726 201 18337377297721788571", "13004483 165 18268423706650237459", "13140716 1 18337952269172418946", "13617811 41 17758677033321945668", "13631057 29 18341045323955947854", "138480 1 16320339365426951619", "140371 6 18116157860030715650", "14508225 48 18266729359168401589", "14790565 3 17907863898837196072", "15131766 46 15192730220218944384", "15927050 60 18194119608098070515", "16087824 20 18410292490156184005", "17138139 8 17624649615870880165", "17980427 23 17894641370307620572", "1813 80 18126303062410198399", "19427546 20 18408605872544608700", "19591789 44 18048879589867475763", "20101258 96 18336836393413205545", "21033648 144 18341036433859526804", "21041028 32 18265059218180416811", "21202864 24 18340778048510383177", "21236236 1 18411982459562456456", "21307412 95 17483975782946732590", "21641784 216 18115882947774609764", "22182313 1 17916602954904080278", "22224240 67 18195818371465605713", "23227448 37 18337392643233560324", "23402539 116 18339078306096533326", "23558518 356 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{ label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1094415, 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 { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 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 { "33", "1 -0.57", "11 0.27", "12 0.27", "13 0.45", "14 0.54", "15 0.18", "16 0.09", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.52", "20 -0.15", "21 -0.15", "22 0.13", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.52", "36 0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.24", "6 -0.63", "7 0.91", "8 0.06" } }, { 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 { 42, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 15 16 18 19 22 23 rings", "6 17 20 21 24 25 26 rings", "6 4 8 9 10 11 12 rings", "6 5 6 13 14 15 16 rings" } } }, count { heavy-atom 26, 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 } } }