PC-Compounds ::= { { id { id cid 11407796 }, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 13, 20, 15, 27, 17, 51, 22, 30, 28, 31, 29, 61, 10, 16, 23, 9, 10, 13, 14, 11, 15, 32, 12, 33, 16, 17, 22, 15, 19, 34, 18, 35, 20, 21, 36, 37, 38, 39, 18, 40, 41, 42, 21, 24, 43, 44, 25, 45, 46, 26, 47, 48, 28, 49, 29, 50, 52, 53, 54, 55, 56, 57, 29, 58, 59, 60, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 8, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 16, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 19, bottom 15, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 18, bottom 8, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 21, bottom 20, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 9, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 11, bottom 18, below 40, parity clockwise, type tetrahedral } }, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -6966, 10, -4 }, { -6416, 10, -4 }, { -47526, 10, -4 }, { -36696, 10, -4 }, { 54785, 10, 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}, { -38547, 10, -4 }, { -53908, 10, -4 }, { -45449, 10, -4 }, { 62743, 10, -4 }, { 49438, 10, -4 }, { 47754, 10, -4 }, { 63569, 10, -4 } }, y { { -33577, 10, -4 }, { 25711, 10, -4 }, { -7409, 10, -4 }, { 11367, 10, -4 }, { 11096, 10, -4 }, { -12336, 10, -4 }, { -96, 10, -3 }, { -10648, 10, -4 }, { 1694, 10, -4 }, { -4464, 10, -4 }, { 4105, 10, -4 }, { 7738, 10, -4 }, { -2294, 10, -3 }, { -16628, 10, -4 }, { 12458, 10, -4 }, { 8165, 10, -4 }, { -8942, 10, -4 }, { -21531, 10, -4 }, { 2489, 10, -4 }, { -30947, 10, -4 }, { -9427, 10, -4 }, { 15361, 10, -4 }, { 3662, 10, -4 }, { 9347, 10, -4 }, { -14293, 10, -4 }, { 4981, 10, -4 }, { 34887, 10, -4 }, { 434, 10, -3 }, { -7433, 10, -4 }, { 21094, 10, -4 }, { 23041, 10, -4 }, { 129, 10, -4 }, { -1143, 10, -3 }, { 15229, 10, -4 }, { -25269, 10, -4 }, { -17053, 10, -4 }, { 12356, 10, -4 }, { 18483, 10, -4 }, { 817, 10, -3 }, { -11111, 10, -4 }, { -30354, 10, -4 }, { -2154, 10, -3 }, { -38366, 10, -4 }, { -32282, 10, -4 }, { 24924, 10, -4 }, { 17035, 10, -4 }, { -3655, 10, -4 }, { 13234, 10, -4 }, { 18492, 10, -4 }, { -23434, 10, -4 }, { -1754, 10, -4 }, { 1366, 10, -3 }, { -4015, 10, -4 }, { 6366, 10, -4 }, { 34911, 10, -4 }, { 44911, 10, -4 }, { 32962, 10, -4 }, { 30526, 10, -4 }, { 22671, 10, -4 }, { 17328, 10, -4 }, { -6356, 10, -4 }, { 21014, 10, -4 }, { 30684, 10, -4 }, { 27063, 10, -4 } }, z { { 1163, 10, -4 }, { -5773, 10, -4 }, { 4408, 10, -4 }, { -22445, 10, -4 }, { 2753, 10, -4 }, { -12114, 10, -4 }, { 18988, 10, -4 }, { -2978, 10, -4 }, { -9522, 10, -4 }, { 10875, 10, -4 }, { -2246, 10, -4 }, { 5681, 10, -4 }, { -3864, 10, -4 }, { -9238, 10, -4 }, { -7136, 10, -4 }, { 12498, 10, -4 }, { -2796, 10, -4 }, { 2674, 10, -4 }, { 1369, 10, -4 }, { -3445, 10, -4 }, { -6144, 10, -4 }, { -9177, 10, -4 }, { 32368, 10, -4 }, { 4309, 10, -4 }, { -1066, 10, -3 }, { 41164, 10, -4 }, { -3469, 10, -4 }, { -176, 10, -4 }, { -7647, 10, -4 }, { -29851, 10, -4 }, { 10433, 10, -4 }, { -20263, 10, -4 }, { 16704, 10, -4 }, { 1353, 10, -3 }, { -14465, 10, -4 }, { -20155, 10, -4 }, { -15942, 10, -4 }, { 13043, 10, -4 }, { 17812, 10, -4 }, { -13212, 10, -4 }, { 491, 10, -4 }, { 13608, 10, -4 }, { -1106, 10, -3 }, { 5111, 10, -4 }, { -9027, 10, -4 }, { -4108, 10, -4 }, { 37094, 10, -4 }, { 32166, 10, -4 }, { 10051, 10, -4 }, { -16529, 10, -4 }, { -872, 10, -4 }, { 38511, 10, -4 }, { 40766, 10, -4 }, { 5159, 10, -3 }, { 7012, 10, -4 }, { -5715, 10, -4 }, { -10044, 10, -4 }, { -30308, 10, -4 }, { -2532, 10, -3 }, { -40021, 10, -4 }, { -914, 10, -3 }, { 20408, 10, -4 }, { 5073, 10, -4 }, { 11861, 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 "00AE11B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1451708, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype 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-2 }, { -262, 10, -2 }, { 263, 10, -2 }, { 12, 10, -2 }, { 84, 10, -2 }, { -35, 10, -1 }, { -141, 10, -2 }, { 205, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1325781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 0.27", "12 0.14", "13 0.28", "14 0.14", "15 0.28", "16 0.27", "17 0.28", "19 -0.14", "2 -0.56", "20 0.28", "21 -0.14", "22 0.28", "23 0.27", "24 -0.15", "25 -0.15", "27 0.28", "28 0.08", "29 0.08", "3 -0.68", "30 0.28", "31 0.28", "4 -0.56", "49 0.15", "5 -0.36", "50 0.15", "51 0.4", "6 -0.53", "61 0.45", "7 -0.81" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "5 1 8 13 14 20 rings", "6 19 21 24 25 28 29 rings", "6 8 9 11 13 17 18 rings", "8 7 8 9 10 11 12 15 16 rings", "8 8 9 10 12 14 15 19 21 rings" } } }, count { heavy-atom 31, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }