PC-Compounds ::= { { id { id cid 60193798 }, 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 }, element { o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 18, 21, 23, 64, 32, 33, 31, 34, 10, 11, 21, 12, 14, 18, 15, 22, 26, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 15, 17, 15, 23, 41, 18, 19, 20, 42, 22, 25, 20, 43, 44, 45, 46, 24, 29, 47, 48, 27, 28, 49, 30, 50, 51, 52, 53, 32, 54, 55, 33, 56, 57, 31, 58, 31, 59, 60, 61, 62, 63, 65, 66, 67 }, order { double, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 23, below 41, 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 }, conformers { { x { { -15529, 10, -4 }, { 36584, 10, -4 }, { -44522, 10, -4 }, { 69654, 10, -4 }, { -7258, 10, -4 }, { 20317, 10, -4 }, { -20315, 10, -4 }, { -27573, 10, -4 }, { 504, 10, -4 }, { 14106, 10, -4 }, { 8257, 10, -4 }, { -7447, 10, -4 }, { -8424, 10, -4 }, { -29858, 10, -4 }, { -22085, 10, -4 }, { -36128, 10, -4 }, { -5281, 10, -4 }, { -23083, 10, -4 }, { -37326, 10, -4 }, { -3718, 10, -3 }, { 33116, 10, -4 }, { -17576, 10, -4 }, { -37553, 10, -4 }, { 4293, 10, -3 }, { 6525, 10, -4 }, { -41739, 10, -4 }, { 48739, 10, -4 }, { 53904, 10, -4 }, { -18562, 10, -4 }, { 5664, 10, -4 }, { -6699, 10, -4 }, { 59555, 10, -4 }, { 64497, 10, -4 }, { -20215, 10, -4 }, { 17095, 10, -4 }, { 15672, 10, -4 }, { 6124, 10, -4 }, { 84, 10, -2 }, { -1787, 10, -4 }, { -9613, 10, -4 }, { -36971, 10, -4 }, { -44963, 10, -4 }, { -28668, 10, -4 }, { -46737, 10, -4 }, { -46476, 10, -4 }, { -2835, 10, -3 }, { -30854, 10, -4 }, { -44853, 10, -4 }, { 37685, 10, -4 }, { 16309, 10, -4 }, { -43431, 10, -4 }, { -4734, 10, -3 }, { -45001, 10, -4 }, { 53278, 10, -4 }, { 40961, 10, -4 }, { 49724, 10, -4 }, { 58838, 10, -4 }, { -28412, 10, -4 }, { 14815, 10, -4 }, { 55396, 10, -4 }, { 64348, 10, -4 }, { 72876, 10, -4 }, { 6081, 10, -3 }, { -49319, 10, -4 }, { -18784, 10, -4 }, { -26032, 10, -4 }, { -25541, 10, -4 } }, y { { -42772, 10, -4 }, { -8248, 10, -4 }, { -22374, 10, -4 }, { -11644, 10, -4 }, { 59106, 10, -4 }, { -7817, 10, -4 }, { -21119, 10, -4 }, { 15313, 10, -4 }, { -8257, 10, -4 }, { -61, 10, -2 }, { -11937, 10, -4 }, { -19807, 10, -4 }, { 4413, 10, -4 }, { -9703, 10, -4 }, { 2933, 10, -4 }, { -34073, 10, -4 }, { 18012, 10, -4 }, { -33097, 10, -4 }, { -43447, 10, -4 }, { -28616, 10, -4 }, { -6286, 10, -4 }, { 24684, 10, -4 }, { -10088, 10, -4 }, { -1849, 10, -4 }, { 25544, 10, -4 }, { 18231, 10, -4 }, { -13991, 10, -4 }, { 6844, 10, -4 }, { 38461, 10, -4 }, { 39325, 10, -4 }, { 45673, 10, -4 }, { -20923, 10, -4 }, { -1413, 10, -4 }, { 65025, 10, -4 }, { -13884, 10, -4 }, { 368, 10, -3 }, { -5935, 10, -4 }, { -22542, 10, -4 }, { -29175, 10, -4 }, { -17774, 10, -4 }, { -1058, 10, -3 }, { -33499, 10, -4 }, { -49061, 10, -4 }, { -48646, 10, -4 }, { -23843, 10, -4 }, { -24302, 10, -4 }, { -9379, 10, -4 }, { -1984, 10, -4 }, { 442, 10, -3 }, { 20865, 10, -4 }, { 25812, 10, -4 }, { 9303, 10, -4 }, { 21899, 10, -4 }, { -1047, 10, -3 }, { -21219, 10, -4 }, { 1436, 10, -3 }, { 12268, 10, -4 }, { 42916, 10, -4 }, { 45065, 10, -4 }, { -25797, 10, -4 }, { -28699, 10, -4 }, { 508, 10, -3 }, { -5885, 10, -4 }, { -22454, 10, -4 }, { 75726, 10, -4 }, { 61115, 10, -4 }, { 64118, 10, -4 } }, z { { 2511, 10, -4 }, { 16682, 10, -4 }, { -196, 10, -2 }, { -534, 10, -4 }, { 5471, 10, -4 }, { 481, 10, -4 }, { -4728, 10, -4 }, { -2226, 10, -4 }, { -5494, 10, -4 }, { -12503, 10, -4 }, { 7397, 10, -4 }, { -11862, 10, -4 }, { -3873, 10, -4 }, { -5662, 10, -4 }, { -4082, 10, -4 }, { 927, 10, -3 }, { -1478, 10, -4 }, { 2031, 10, -4 }, { 20928, 10, -4 }, { 23208, 10, -4 }, { 5045, 10, -4 }, { -589, 10, -4 }, { -18853, 10, -4 }, { -5409, 10, -4 }, { 184, 10, -4 }, { -1416, 10, -4 }, { -12652, 10, -4 }, { 724, 10, -4 }, { 1708, 10, -4 }, { 2488, 10, -4 }, { 3213, 10, -4 }, { -4443, 10, -4 }, { 7954, 10, -4 }, { 6106, 10, -4 }, { -196, 10, -2 }, { -17107, 10, -4 }, { 1629, 10, -3 }, { 1009, 10, -3 }, { -11458, 10, -4 }, { -22413, 10, -4 }, { 2587, 10, -4 }, { 3004, 10, -4 }, { 24211, 10, -4 }, { 22273, 10, -4 }, { 26057, 10, -4 }, { 27764, 10, -4 }, { -27492, 10, -4 }, { -19605, 10, -4 }, { -12706, 10, -4 }, { -267, 10, -4 }, { 6272, 10, -4 }, { 1401, 10, -4 }, { -11179, 10, -4 }, { -22006, 10, -4 }, { -15346, 10, -4 }, { 752, 10, -3 }, { -7448, 10, -4 }, { 2194, 10, -4 }, { 3732, 10, -4 }, { 445, 10, -3 }, { -10478, 10, -4 }, { 10709, 10, -4 }, { 17236, 10, -4 }, { -28057, 10, -4 }, { 7936, 10, -4 }, { 14524, 10, -4 }, { -3423, 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 "03967C0600000001" }, { 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 { 931812, 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 { 61084, 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 { "10074138 170 18337944576532499424", "10411042 1 18341606074986288927", "1100329 8 18410856564468059093", "11297750 10 17898565639034844343", "11488393 25 17832425671631063369", "11578080 2 17389073927580126063", "12293681 160 18191843675310867037", "12422481 6 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datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1426625, 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 { 3572, 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, 24, 19, 16, 6, 23, 2, 29, 13, 5, 12, 11, 25, 15, 31, 4, 9, 22, 27, 17, 8, 20, 14, 21, 10, 26, 18, 30, 28, 3, 7 } } } } }, 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 { "40", "1 -0.57", "10 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 0.48", "15 -0.33", "16 -0.1", "18 0.63", "19 -0.2", "2 -0.57", "20 -0.2", "21 0.57", "22 -0.15", "23 0.28", "24 0.06", "25 -0.15", "26 0.26", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "34 0.28", "4 -0.56", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "5 -0.36", "50 0.15", "58 0.15", "59 0.15", "6 -0.51", "64 0.4", "7 -0.66", "8 0.05", "9 0.16" } }, { 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 { 9, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "4 6 9 10 11 rings", "5 8 13 15 17 22 rings", "6 17 22 25 29 30 31 rings", "6 4 24 27 28 32 33 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 34, 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 } } }