PC-Compounds ::= { { id { id cid 56588704 }, 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 }, element { f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 21, 21, 21, 28, 29, 7, 10, 12, 11, 15, 8, 30, 31, 9, 32, 33, 11, 34, 35, 11, 14, 13, 36, 37, 17, 18, 16, 38, 16, 19, 39, 20, 21, 22, 40, 24, 25, 23, 41, 23, 42, 43, 26, 44, 27, 45, 28, 46, 28, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, 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, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 29727, 10, -4 }, { 48041, 10, -4 }, { 48926, 10, -4 }, { -74152, 10, -4 }, { 18401, 10, -4 }, { -18417, 10, -4 }, { 20408, 10, -4 }, { 1061, 10, -3 }, { -3648, 10, -4 }, { 5458, 10, -4 }, { -5554, 10, -4 }, { 29636, 10, -4 }, { 35459, 10, -4 }, { 2454, 10, -4 }, { -20624, 10, -4 }, { -10628, 10, -4 }, { 41316, 10, -4 }, { 34951, 10, -4 }, { -34428, 10, -4 }, { 46663, 10, -4 }, { 41976, 10, -4 }, { 40299, 10, -4 }, { 46155, 10, -4 }, { -40692, 10, -4 }, { -41514, 10, -4 }, { -54039, 10, -4 }, { -54861, 10, -4 }, { -61124, 10, -4 }, { -80801, 10, -4 }, { 19121, 10, -4 }, { 30633, 10, -4 }, { 12179, 10, -4 }, { 12312, 10, -4 }, { -10652, 10, -4 }, { -5973, 10, -4 }, { 37633, 10, -4 }, { 26771, 10, -4 }, { 10172, 10, -4 }, { -12652, 10, -4 }, { 30691, 10, -4 }, { 51275, 10, -4 }, { 39945, 10, -4 }, { 50327, 10, -4 }, { -35367, 10, -4 }, { -36783, 10, -4 }, { -5887, 10, -3 }, { -59769, 10, -4 }, { -9106, 10, -3 }, { -81452, 10, -4 }, { -7622, 10, -3 } }, y { { -22872, 10, -4 }, { -31655, 10, -4 }, { -14275, 10, -4 }, { -1324, 10, -3 }, { 15749, 10, -4 }, { 1522, 10, -3 }, { 30113, 10, -4 }, { 38086, 10, -4 }, { 34355, 10, -4 }, { 10814, 10, -4 }, { 19412, 10, -4 }, { 6882, 10, -4 }, { 1768, 10, -4 }, { -2897, 10, -4 }, { 1934, 10, -4 }, { -7457, 10, -4 }, { -1087, 10, -3 }, { 9869, 10, -4 }, { -1996, 10, -4 }, { -1541, 10, -3 }, { -19722, 10, -4 }, { 5327, 10, -4 }, { -7311, 10, -4 }, { -9441, 10, -4 }, { 1666, 10, -4 }, { -13222, 10, -4 }, { -2113, 10, -4 }, { -9557, 10, -4 }, { -9158, 10, -4 }, { 32597, 10, -4 }, { 32977, 10, -4 }, { 48828, 10, -4 }, { 35974, 10, -4 }, { 39047, 10, -4 }, { 38091, 10, -4 }, { 1245, 10, -3 }, { -886, 10, -4 }, { -10455, 10, -4 }, { -18121, 10, -4 }, { 19836, 10, -4 }, { -25215, 10, -4 }, { 11647, 10, -4 }, { -1084, 10, -3 }, { -1235, 10, -3 }, { 7441, 10, -4 }, { -19008, 10, -4 }, { 1061, 10, -4 }, { -12943, 10, -4 }, { 1752, 10, -4 }, { -13637, 10, -4 } }, z { { -13524, 10, -4 }, { -5765, 10, -4 }, { -18801, 10, -4 }, { 2612, 10, -4 }, { -7334, 10, -4 }, { -3104, 10, -4 }, { -9203, 10, -4 }, { -698, 10, -4 }, { -4481, 10, -4 }, { -6057, 10, -4 }, { -4432, 10, -4 }, { -9976, 10, -4 }, { 2909, 10, -4 }, { -6005, 10, -4 }, { -3186, 10, -4 }, { -4584, 10, -4 }, { 3619, 10, -4 }, { 14253, 10, -4 }, { -1684, 10, -4 }, { 15676, 10, -4 }, { -839, 10, -3 }, { 26311, 10, -4 }, { 27022, 10, -4 }, { -1168, 10, -3 }, { 976, 10, -3 }, { -10234, 10, -4 }, { 11206, 10, -4 }, { 121, 10, -3 }, { 1456, 10, -3 }, { -19814, 10, -4 }, { -647, 10, -3 }, { -2169, 10, -4 }, { 9935, 10, -4 }, { 2522, 10, -4 }, { -14525, 10, -4 }, { -15058, 10, -4 }, { -17102, 10, -4 }, { -6934, 10, -4 }, { -4524, 10, -4 }, { 1417, 10, -3 }, { 16471, 10, -4 }, { 35137, 10, -4 }, { 36408, 10, -4 }, { -20705, 10, -4 }, { 17671, 10, -4 }, { -18061, 10, -4 }, { 20343, 10, -4 }, { 14003, 10, -4 }, { 15276, 10, -4 }, { 23444, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F79A000000001" }, { 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 { 965448, 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 { 35551, 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 { "10165383 225 17846212320085119400", "10554248 39 8645396648257089731", "10721379 63 17313114093771716388", "11796584 16 17458345264679754171", "11991303 11 17317040235241747093", "12107183 9 18198640852089208513", "12166972 35 18202290212379656097", "12342043 65 17916026746724414534", "12422481 6 18202285762862225733", "12553582 1 18410567401499473260", "12616971 3 18342174527409786927", "12623949 98 17845661348204948646", "12778500 126 16630530613448163258", "12788726 201 18188213109195874160", "13150687 139 18043836349791826836", "13533116 47 17917996074443160723", "13673619 4 17845380960197627606", "13692114 37 17838893738362390669", "13785724 45 18341060631182461413", "14251740 57 18272933812820661238", "14528608 73 8502659207800051789", "15183329 4 13551186667726249331", "15250474 111 17912355726486417839", "15420108 30 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"2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 18, 17, 19, 10, 8, 5, 2, 6, 4, 13, 12, 20, 11, 14, 16, 15, 9, 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 { "37", "1 -0.34", "10 0.1", "11 0.17", "12 0.51", "13 -0.14", "14 -0.15", "15 0.31", "16 -0.15", "17 -0.14", "18 -0.15", "2 -0.34", "20 -0.15", "21 1.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.34", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "6 -0.62", "7 0.37", "9 0.14" } }, { 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 { 58, 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 { "7", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "6 13 17 18 20 22 23 rings", "6 19 24 25 26 27 28 rings", "6 5 7 8 9 10 11 rings", "6 6 10 11 14 15 16 rings" } } }, count { heavy-atom 29, 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 1 } } }