PC-Compounds ::= { { id { id cid 54649362 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { s, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 38 }, aid2 { 2, 5, 14, 18, 70, 23, 9, 11, 15, 17, 23, 24, 25, 26, 27, 35, 10, 13, 39, 12, 15, 12, 40, 41, 16, 18, 42, 43, 20, 21, 22, 19, 17, 44, 23, 45, 46, 28, 30, 47, 48, 49, 50, 51, 52, 53, 54, 55, 26, 56, 57, 27, 58, 59, 60, 61, 62, 63, 29, 64, 31, 36, 37, 65, 32, 38, 33, 66, 67, 34, 68, 69, 38, 71, 72, 73, 74, 75, 37, 76, 77, 78 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 14, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 10, bottom 13, below 39, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 47335, 10, -4 }, { 48209, 10, -4 }, { 15152, 10, -4 }, { -10925, 10, -4 }, { 3778, 10, -3 }, { -728, 10, -3 }, { -23807, 10, -4 }, { -49939, 10, -4 }, { 26649, 10, -4 }, { 1504, 10, -3 }, { 33932, 10, -4 }, { 19254, 10, -4 }, { 24235, 10, -4 }, { 62609, 10, -4 }, { 1802, 10, -4 }, { 10403, 10, -4 }, { -2753, 10, -4 }, { 17226, 10, -4 }, { -3537, 10, -4 }, { 65293, 10, -4 }, { 74071, 10, -4 }, { 6088, 10, -3 }, { -12898, 10, -4 }, { -34045, 10, -4 }, { -25763, 10, -4 }, { -48085, 10, -4 }, { -4002, 10, -3 }, { -13607, 10, -4 }, { -18767, 10, -4 }, { 1372, 10, -4 }, { -29406, 10, -4 }, { -31044, 10, -4 }, { -40834, 10, -4 }, { -48341, 10, -4 }, { -63507, 10, -4 }, { -13858, 10, -4 }, { -3791, 10, -4 }, { -39036, 10, -4 }, { 29401, 10, -4 }, { 35667, 10, -4 }, { 39001, 10, -4 }, { 16868, 10, -4 }, { 32037, 10, -4 }, { 13617, 10, -4 }, { 22827, 10, -4 }, { 7323, 10, -4 }, { 75032, 10, -4 }, { 57918, 10, -4 }, { 65523, 10, -4 }, { 83651, 10, -4 }, { 72704, 10, -4 }, { 75007, 10, -4 }, { 70807, 10, -4 }, { 56889, 10, -4 }, { 55331, 10, -4 }, { -32663, 10, -4 }, { -32651, 10, -4 }, { -18563, 10, -4 }, { -23987, 10, -4 }, { -55367, 10, -4 }, { -49716, 10, -4 }, { -41377, 10, -4 }, { -41301, 10, -4 }, { -17395, 10, -4 }, { 9145, 10, -4 }, { -21617, 10, -4 }, { -35307, 10, -4 }, { -35274, 10, -4 }, { -47586, 10, -4 }, { 10556, 10, -4 }, { -50179, 10, -4 }, { -57898, 10, -4 }, { -65016, 10, -4 }, { -70886, 10, -4 }, { -65676, 10, -4 }, { -17599, 10, -4 }, { 35, 10, -4 }, { -4038, 10, -3 } }, y { { 2472, 10, -4 }, { 17409, 10, -4 }, { 24874, 10, -4 }, { -44412, 10, -4 }, { -3038, 10, -4 }, { -122, 10, -2 }, { -34384, 10, -4 }, { -29258, 10, -4 }, { 5117, 10, -4 }, { -4318, 10, -4 }, { -17294, 10, -4 }, { -17257, 10, -4 }, { 17204, 10, -4 }, { -3572, 10, -4 }, { -2172, 10, -4 }, { -27834, 10, -4 }, { -24715, 10, -4 }, { 13198, 10, -4 }, { 10712, 10, -4 }, { -17887, 10, -4 }, { 5669, 10, -4 }, { -324, 10, -3 }, { -35331, 10, -4 }, { -44809, 10, -4 }, { -23982, 10, -4 }, { -38801, 10, -4 }, { -18442, 10, -4 }, { 16548, 10, -4 }, { 29009, 10, -4 }, { 17337, 10, -4 }, { 35182, 10, -4 }, { 32376, 10, -4 }, { 43196, 10, -4 }, { 47528, 10, -4 }, { -23807, 10, -4 }, { 35634, 10, -4 }, { 29796, 10, -4 }, { 4349, 10, -3 }, { 8388, 10, -4 }, { -22444, 10, -4 }, { -22633, 10, -4 }, { 23514, 10, -4 }, { 24743, 10, -4 }, { -37954, 10, -4 }, { 6159, 10, -4 }, { 8919, 10, -4 }, { -21357, 10, -4 }, { -25121, 10, -4 }, { -18494, 10, -4 }, { 2064, 10, -4 }, { 15881, 10, -4 }, { 6216, 10, -4 }, { -4153, 10, -4 }, { 6282, 10, -4 }, { -11565, 10, -4 }, { -50789, 10, -4 }, { -51506, 10, -4 }, { -15839, 10, -4 }, { -28797, 10, -4 }, { -46958, 10, -4 }, { -33879, 10, -4 }, { -12664, 10, -4 }, { -1153, 10, -3 }, { 11283, 10, -4 }, { 12931, 10, -4 }, { 33148, 10, -4 }, { 22405, 10, -4 }, { 51719, 10, -4 }, { 3964, 10, -3 }, { 2212, 10, -3 }, { 58311, 10, -4 }, { 42287, 10, -4 }, { -17019, 10, -4 }, { -31836, 10, -4 }, { -18328, 10, -4 }, { 45398, 10, -4 }, { 34954, 10, -4 }, { 4678, 10, -3 } }, z { { 12414, 10, -4 }, { 13234, 10, -4 }, { 2417, 10, -3 }, { -15192, 10, -4 }, { -76, 10, -4 }, { -9534, 10, -4 }, { 1541, 10, -4 }, { 12088, 10, -4 }, { -5554, 10, -4 }, { -6214, 10, -4 }, { -712, 10, -4 }, { -341, 10, -3 }, { 3503, 10, -4 }, { 4821, 10, -4 }, { -9271, 10, -4 }, { -3608, 10, -4 }, { -67, 10, -2 }, { 16345, 10, -4 }, { -12946, 10, -4 }, { 9562, 10, -4 }, { 9044, 10, -4 }, { -10395, 10, -4 }, { -7132, 10, -4 }, { 1438, 10, -4 }, { 11701, 10, -4 }, { 1057, 10, -4 }, { 11243, 10, -4 }, { -5257, 10, -4 }, { -8818, 10, -4 }, { -24199, 10, -4 }, { -701, 10, -4 }, { 13971, 10, -4 }, { 18502, 10, -4 }, { 5966, 10, -4 }, { 11936, 10, -4 }, { -2007, 10, -3 }, { -27761, 10, -4 }, { -4986, 10, -4 }, { -15646, 10, -4 }, { 8805, 10, -4 }, { -879, 10, -3 }, { -1678, 10, -4 }, { 421, 10, -3 }, { -1462, 10, -4 }, { 22518, 10, -4 }, { 14714, 10, -4 }, { 5905, 10, -4 }, { 603, 10, -3 }, { 20507, 10, -4 }, { 5117, 10, -4 }, { 53, 10, -2 }, { 19954, 10, -4 }, { -15037, 10, -4 }, { -14113, 10, -4 }, { -14745, 10, -4 }, { 10531, 10, -4 }, { -7112, 10, -4 }, { 11011, 10, -4 }, { 21406, 10, -4 }, { 1886, 10, -4 }, { -8623, 10, -4 }, { 2002, 10, -4 }, { 19661, 10, -4 }, { 3479, 10, -4 }, { -30395, 10, -4 }, { 19485, 10, -4 }, { 15553, 10, -4 }, { 22626, 10, -4 }, { 26351, 10, -4 }, { 32286, 10, -4 }, { 5989, 10, -4 }, { 495, 10, -3 }, { 20403, 10, -4 }, { 12998, 10, -4 }, { 2694, 10, -4 }, { -23038, 10, -4 }, { -3652, 10, -3 }, { -15197, 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 "0341E21200000001" }, { 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 { 1377667, 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 { 55903, 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 18194684765991678148", "10764073 3 17774169031459432966", "11115154 58 17697276902760281759", "11331351 85 18267020742181366655", "11399939 17 18266469878646354329", "11991303 11 18190186698207642934", "12160290 23 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TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4197, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 20, 25, 35, 39, 22, 44, 10, 7, 45, 36, 33, 41, 24, 3, 26, 40, 21, 13, 27, 17, 19, 38, 16, 37, 6, 18, 4, 28, 15, 42, 46, 43, 48, 32, 2, 9, 31, 23, 29, 47, 34, 12, 5, 14, 11, 8 } } } } }, 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 { "39", "1 0.37", "10 -0.14", "11 0.41", "12 -0.14", "14 0.19", "15 0.31", "16 -0.15", "17 0.4", "18 0.28", "2 -0.5", "23 0.54", "24 0.3", "25 0.3", "26 0.27", "27 0.27", "28 -0.15", "29 0.03", "3 -0.68", "30 -0.15", "31 -0.17", "32 0.14", "34 0.14", "35 0.27", "36 -0.15", "37 -0.15", "38 -0.29", "4 -0.57", "44 0.15", "5 -0.6", "6 -0.62", "64 0.15", "65 0.15", "7 -0.66", "70 0.4", "76 0.15", "77 0.15", "78 0.15", "8 -0.81", "9 0.41" } }, { 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 { 104, 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 { "11", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 8 cation", "4 14 20 21 22 hydrophobe", "5 31 32 33 34 38 rings", "5 5 9 10 11 12 rings", "6 19 28 29 30 36 37 rings", "6 6 10 12 15 16 17 rings", "6 7 8 24 25 26 27 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }