PC-Compounds ::= { { id { id cid 54684066 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 25 }, aid2 { 9, 34, 10, 14, 6, 10, 11, 14, 18, 32, 7, 12, 9, 13, 9, 10, 14, 17, 26, 27, 15, 28, 16, 29, 16, 30, 31, 24, 33, 19, 20, 22, 35, 23, 36, 22, 23, 25, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 736, 10, -4 }, { 8548, 10, -4 }, { -12766, 10, -4 }, { 2625, 10, -3 }, { -19057, 10, -4 }, { 31092, 10, -4 }, { 22315, 10, -4 }, { 3801, 10, -4 }, { 83, 10, -2 }, { 13026, 10, -4 }, { 35459, 10, -4 }, { 44454, 10, -4 }, { 27117, 10, -4 }, { -1027, 10, -3 }, { 49048, 10, -4 }, { 40379, 10, -4 }, { 44621, 10, -4 }, { -33202, 10, -4 }, { -39713, 10, -4 }, { -40624, 10, -4 }, { -61065, 10, -4 }, { -53643, 10, -4 }, { -54554, 10, -4 }, { 4571, 10, -3 }, { -75962, 10, -4 }, { 40979, 10, -4 }, { 29786, 10, -4 }, { 517, 10, -2 }, { 20707, 10, -4 }, { 59374, 10, -4 }, { 43888, 10, -4 }, { -15157, 10, -4 }, { 51017, 10, -4 }, { 5702, 10, -4 }, { -34645, 10, -4 }, { -35674, 10, -4 }, { -58612, 10, -4 }, { -60225, 10, -4 }, { 52622, 10, -4 }, { 39775, 10, -4 }, { -79372, 10, -4 }, { -80416, 10, -4 }, { -79744, 10, -4 } }, y { { -21092, 10, -4 }, { 23713, 10, -4 }, { 14195, 10, -4 }, { 8754, 10, -4 }, { -2233, 10, -4 }, { -4494, 10, -4 }, { -14229, 10, -4 }, { 181, 10, -3 }, { -10676, 10, -4 }, { 12376, 10, -4 }, { 18848, 10, -4 }, { -8042, 10, -4 }, { -27279, 10, -4 }, { 5383, 10, -4 }, { -21014, 10, -4 }, { -30638, 10, -4 }, { 23197, 10, -4 }, { -1529, 10, -4 }, { 7619, 10, -4 }, { -9985, 10, -4 }, { -145, 10, -4 }, { 831, 10, -3 }, { -9294, 10, -4 }, { 35842, 10, -4 }, { 603, 10, -4 }, { 14885, 10, -4 }, { 27393, 10, -4 }, { -1101, 10, -4 }, { -35237, 10, -4 }, { -23584, 10, -4 }, { -40766, 10, -4 }, { -9133, 10, -4 }, { 15892, 10, -4 }, { -25331, 10, -4 }, { 1448, 10, -3 }, { -17155, 10, -4 }, { 15489, 10, -4 }, { -15922, 10, -4 }, { 38405, 10, -4 }, { 43812, 10, -4 }, { 79, 10, -2 }, { -9125, 10, -4 }, { 3562, 10, -4 } }, z { { 9929, 10, -4 }, { -4475, 10, -4 }, { 13596, 10, -4 }, { -5174, 10, -4 }, { -2061, 10, -4 }, { -2891, 10, -4 }, { 2129, 10, -4 }, { 2734, 10, -4 }, { 4963, 10, -4 }, { -2603, 10, -4 }, { -10376, 10, -4 }, { -5543, 10, -4 }, { 4376, 10, -4 }, { 5455, 10, -4 }, { -3262, 10, -4 }, { 1701, 10, -4 }, { 575, 10, -4 }, { -2023, 10, -4 }, { 6255, 10, -4 }, { -10269, 10, -4 }, { -1961, 10, -4 }, { 6286, 10, -4 }, { -10237, 10, -4 }, { 4805, 10, -4 }, { -1928, 10, -4 }, { -18966, 10, -4 }, { -14249, 10, -4 }, { -9667, 10, -4 }, { 8079, 10, -4 }, { -5431, 10, -4 }, { 3445, 10, -4 }, { -8451, 10, -4 }, { 5437, 10, -4 }, { 1713, 10, -3 }, { 12896, 10, -4 }, { -16769, 10, -4 }, { 1276, 10, -3 }, { -16719, 10, -4 }, { 1276, 10, -3 }, { 465, 10, -4 }, { -9339, 10, -4 }, { -4276, 10, -4 }, { 7916, 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 "034269A200000001" }, { 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 { 844422, 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 { 40621, 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 18121216473076784682", "10595046 47 18342738555067884701", "11135609 187 18266178516353819104", "12107183 9 17981613658887451617", "12236239 1 18273217465514245089", "12616971 3 18342747273751113043", "12730499 353 18335147539073156514", "12788726 201 17418106411815588857", "13073987 5 18413112775476739105", "13140716 1 18334860576040968770", "13167823 11 18342738503348955127", "13533116 47 18412547604502908240", "13540713 4 18044676397570326906", 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-2 }, { 1, 10, -2 }, { 22, 10, -2 }, { 217, 10, -2 }, { -735, 10, -2 }, { -37, 10, -2 }, { 3, 10, -1 }, { 5, 10, -2 }, { -81, 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 { 1058296, 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 { 2646, 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, 5, 8, 9, 2, 7, 4, 10, 3, 6 } } } } }, 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 { "38", "1 -0.53", "10 0.62", "11 0.44", "12 -0.15", "13 -0.15", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.29", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.3", "25 0.14", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.45", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "5 -0.55", "6 0.12", "7 0.03", "8 0.03", "9 0.05" } }, { 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 { 5, 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 { "8", "1 1 donor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 5 donor", "6 18 19 20 21 22 23 rings", "6 4 6 7 8 9 10 rings", "6 6 7 12 13 15 16 rings" } } }, count { heavy-atom 25, 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 7 } } }