PC-Compounds ::= { { id { id cid 60194056 }, 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 }, element { o, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 19, 60, 20, 23, 27, 33, 10, 14, 20, 15, 16, 23, 13, 18, 22, 9, 10, 11, 12, 13, 17, 37, 38, 15, 39, 40, 16, 41, 42, 14, 19, 43, 44, 45, 46, 47, 18, 21, 24, 48, 49, 25, 26, 50, 51, 52, 53, 28, 27, 54, 29, 55, 56, 27, 57, 30, 58, 59, 31, 32, 61, 62, 63, 34, 64, 35, 65, 66, 67, 68, 36, 69, 36, 70, 71 }, order { single, single, double, double, single, single, single, 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, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 19, below 43, 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 }, conformers { { x { { -22524, 10, -4 }, { -32636, 10, -4 }, { 21603, 10, -4 }, { 61797, 10, -4 }, { -13913, 10, -4 }, { 8234, 10, -4 }, { 1557, 10, -3 }, { 7154, 10, -4 }, { 13914, 10, -4 }, { -6257, 10, -4 }, { 4325, 10, -4 }, { 1595, 10, -3 }, { 7081, 10, -4 }, { -7255, 10, -4 }, { -65, 10, -3 }, { 10407, 10, -4 }, { 27062, 10, -4 }, { 27803, 10, -4 }, { -8734, 10, -4 }, { -26941, 10, -4 }, { 38423, 10, -4 }, { 12138, 10, -4 }, { 14152, 10, -4 }, { 39305, 10, -4 }, { -34199, 10, -4 }, { 49992, 10, -4 }, { 50422, 10, -4 }, { 11089, 10, -4 }, { -478, 10, -2 }, { 17936, 10, -4 }, { -58732, 10, -4 }, { -49544, 10, -4 }, { 61606, 10, -4 }, { -71408, 10, -4 }, { -62218, 10, -4 }, { -73151, 10, -4 }, { -12546, 10, -4 }, { -4153, 10, -4 }, { 13563, 10, -4 }, { -2907, 10, -4 }, { 17138, 10, -4 }, { 26047, 10, -4 }, { -12022, 10, -4 }, { -1536, 10, -4 }, { -10655, 10, -4 }, { 831, 10, -4 }, { 17357, 10, -4 }, { -4202, 10, -4 }, { -416, 10, -3 }, { 38356, 10, -4 }, { 15593, 10, -4 }, { 1382, 10, -4 }, { 17025, 10, -4 }, { 39103, 10, -4 }, { -35196, 10, -4 }, { -28481, 10, -4 }, { 58682, 10, -4 }, { 14677, 10, -4 }, { 27, 10, -3 }, { -23277, 10, -4 }, { 14568, 10, -4 }, { 15693, 10, -4 }, { 28821, 10, -4 }, { -575, 10, -2 }, { -41106, 10, -4 }, { 60208, 10, -4 }, { 54264, 10, -4 }, { 71453, 10, -4 }, { -79919, 10, -4 }, { -63575, 10, -4 }, { -83019, 10, -4 } }, y { { -27299, 10, -4 }, { 7573, 10, -4 }, { 56161, 10, -4 }, { -27155, 10, -4 }, { -5669, 10, -4 }, { 37731, 10, -4 }, { -27065, 10, -4 }, { 8442, 10, -4 }, { -4895, 10, -4 }, { 5512, 10, -4 }, { 15849, 10, -4 }, { 17467, 10, -4 }, { -16887, 10, -4 }, { -18948, 10, -4 }, { 30195, 10, -4 }, { 3164, 10, -3 }, { -8052, 10, -4 }, { -21983, 10, -4 }, { -25823, 10, -4 }, { -3357, 10, -4 }, { -539, 10, -4 }, { -41137, 10, -4 }, { 49998, 10, -4 }, { -2869, 10, -3 }, { -15115, 10, -4 }, { -7107, 10, -4 }, { -20987, 10, -4 }, { 55838, 10, -4 }, { -11044, 10, -4 }, { 69204, 10, -4 }, { -11886, 10, -4 }, { -6407, 10, -4 }, { -41402, 10, -4 }, { -8092, 10, -4 }, { -2613, 10, -4 }, { -3456, 10, -4 }, { 14433, 10, -4 }, { 2662, 10, -4 }, { 16274, 10, -4 }, { 10258, 10, -4 }, { 12941, 10, -4 }, { 18344, 10, -4 }, { -25145, 10, -4 }, { 349, 10, -2 }, { 30381, 10, -4 }, { 31667, 10, -4 }, { 37652, 10, -4 }, { -19944, 10, -4 }, { -35751, 10, -4 }, { 10311, 10, -4 }, { -45728, 10, -4 }, { -42484, 10, -4 }, { -45803, 10, -4 }, { -39499, 10, -4 }, { -23275, 10, -4 }, { -18895, 10, -4 }, { -1214, 10, -4 }, { 49013, 10, -4 }, { 57169, 10, -4 }, { -31636, 10, -4 }, { 76342, 10, -4 }, { 73492, 10, -4 }, { 68272, 10, -4 }, { -15464, 10, -4 }, { -5679, 10, -4 }, { -45835, 10, -4 }, { -45043, 10, -4 }, { -44614, 10, -4 }, { -8742, 10, -4 }, { 1004, 10, -4 }, { -498, 10, -4 } }, z { { 25321, 10, -4 }, { 5037, 10, -4 }, { 929, 10, -3 }, { -1371, 10, -3 }, { 8983, 10, -4 }, { 4639, 10, -4 }, { 2033, 10, -4 }, { 7228, 10, -4 }, { 4288, 10, -4 }, { 1486, 10, -3 }, { -6135, 10, -4 }, { 16308, 10, -4 }, { 5322, 10, -4 }, { 8987, 10, -4 }, { -4267, 10, -4 }, { 17762, 10, -4 }, { -531, 10, -4 }, { -1641, 10, -4 }, { 22558, 10, -4 }, { 4464, 10, -4 }, { -4277, 10, -4 }, { 1623, 10, -4 }, { 1627, 10, -4 }, { -5978, 10, -4 }, { -1588, 10, -4 }, { -8645, 10, -4 }, { -9434, 10, -4 }, { -11933, 10, -4 }, { -6324, 10, -4 }, { -13453, 10, -4 }, { 2298, 10, -4 }, { -19362, 10, -4 }, { -14296, 10, -4 }, { -2118, 10, -4 }, { -2378, 10, -3 }, { -15157, 10, -4 }, { 15444, 10, -4 }, { 2525, 10, -3 }, { -12063, 10, -4 }, { -12205, 10, -4 }, { 26234, 10, -4 }, { 12185, 10, -4 }, { 1365, 10, -4 }, { -14076, 10, -4 }, { 181, 10, -4 }, { 23078, 10, -4 }, { 23714, 10, -4 }, { 30613, 10, -4 }, { 22693, 10, -4 }, { -3941, 10, -4 }, { 10918, 10, -4 }, { 441, 10, -4 }, { -6969, 10, -4 }, { -6465, 10, -4 }, { 5591, 10, -4 }, { -10143, 10, -4 }, { -11469, 10, -4 }, { -19706, 10, -4 }, { -1296, 10, -3 }, { 33991, 10, -4 }, { -5856, 10, -4 }, { -23275, 10, -4 }, { -1264, 10, -3 }, { 12487, 10, -4 }, { -26174, 10, -4 }, { -4377, 10, -4 }, { -21564, 10, -4 }, { -1785, 10, -3 }, { 4597, 10, -4 }, { -3393, 10, -3 }, { -18595, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967D0800000001" }, { 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 { 1010094, 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 { 61073, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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"OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70244, 10, -2 }, { 1348, 10, -2 }, { 799, 10, -2 }, { 186, 10, -2 }, { 1917, 10, -2 }, { 1783, 10, -2 }, { -23, 10, -2 }, { -1418, 10, -2 }, { 1025, 10, -2 }, { -1255, 10, -2 }, { 158, 10, -2 }, { 107, 10, -2 }, { -25, 10, -2 }, { 22, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1521395, 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 { 3822, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 49, 23, 70, 20, 35, 21, 61, 62, 54, 66, 8, 60, 31, 47, 48, 5, 15, 13, 67, 16, 57, 12, 46, 68, 36, 50, 9, 24, 63, 17, 59, 32, 64, 7, 30, 14, 39, 19, 55, 29, 18, 34, 51, 11, 56, 52, 2, 4, 37, 43, 45, 40, 25, 3, 26, 28, 58, 65, 6, 42, 33, 69, 53, 10, 27, 38, 22, 44 } } } } }, 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 { "41", "1 -0.68", "10 0.3", "13 -0.33", "14 0.48", "15 0.3", "16 0.3", "18 -0.15", "19 0.28", "2 -0.57", "20 0.57", "21 -0.15", "22 0.26", "23 0.57", "24 -0.15", "25 0.2", "26 -0.15", "27 0.08", "28 0.06", "29 -0.14", "3 -0.57", "31 -0.15", "32 -0.15", "33 0.28", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.36", "5 -0.66", "50 0.15", "54 0.15", "57 0.15", "6 -0.66", "60 0.4", "64 0.15", "65 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "8 0.18", "9 -0.18" } }, { 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 { 86, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 7 cation", "5 7 9 13 17 18 rings", "6 17 18 21 24 26 27 rings", "6 29 31 32 34 35 36 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }