PC-Compounds ::= { { id { id cid 68863377 }, 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 }, element { br, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 30, 22, 29, 23, 31, 11, 12, 14, 13, 15, 16, 15, 20, 18, 20, 9, 10, 13, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 17, 46, 47, 48, 18, 19, 21, 22, 49, 24, 23, 50, 23, 25, 26, 27, 51, 28, 52, 30, 53, 30, 54, 55, 56, 57, 58, 59, 60 }, order { 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, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -4514, 10, -3 }, { 51401, 10, -4 }, { 56765, 10, -4 }, { -4486, 10, -3 }, { 19, 10, -2 }, { -4738, 10, -4 }, { 11207, 10, -4 }, { -17337, 10, -4 }, { -25848, 10, -4 }, { -22277, 10, -4 }, { -40771, 10, -4 }, { -37318, 10, -4 }, { -2548, 10, -4 }, { -59237, 10, -4 }, { 5233, 10, -4 }, { 2868, 10, -4 }, { 18355, 10, -4 }, { 20932, 10, -4 }, { 28601, 10, -4 }, { -1097, 10, -4 }, { 3395, 10, -3 }, { 41519, 10, -4 }, { 44194, 10, -4 }, { -11459, 10, -4 }, { -8287, 10, -4 }, { -24672, 10, -4 }, { -18325, 10, -4 }, { -34712, 10, -4 }, { 47791, 10, -4 }, { -31538, 10, -4 }, { 65447, 10, -4 }, { -18755, 10, -4 }, { -23405, 10, -4 }, { -23921, 10, -4 }, { -20085, 10, -4 }, { -16923, 10, -4 }, { -46367, 10, -4 }, { -43013, 10, -4 }, { -39386, 10, -4 }, { -40376, 10, -4 }, { 3322, 10, -4 }, { -857, 10, -4 }, { -62388, 10, -4 }, { -62122, 10, -4 }, { -6489, 10, -3 }, { -82, 10, -3 }, { -3009, 10, -4 }, { 13281, 10, -4 }, { 26109, 10, -4 }, { 36227, 10, -4 }, { 1896, 10, -4 }, { -27455, 10, -4 }, { -15692, 10, -4 }, { -44954, 10, -4 }, { 56864, 10, -4 }, { 40556, 10, -4 }, { 44383, 10, -4 }, { 75087, 10, -4 }, { 67025, 10, -4 }, { 61335, 10, -4 } }, y { { -58667, 10, -4 }, { 17765, 10, -4 }, { -8217, 10, -4 }, { 36137, 10, -4 }, { 18036, 10, -4 }, { -3973, 10, -4 }, { -20194, 10, -4 }, { 26039, 10, -4 }, { 26876, 10, -4 }, { 36332, 10, -4 }, { 25824, 10, -4 }, { 34962, 10, -4 }, { 28097, 10, -4 }, { 35326, 10, -4 }, { 5072, 10, -4 }, { 21496, 10, -4 }, { 2257, 10, -4 }, { -10914, 10, -4 }, { 11877, 10, -4 }, { -1622, 10, -3 }, { -14111, 10, -4 }, { 8407, 10, -4 }, { -4602, 10, -4 }, { -26206, 10, -4 }, { -39635, 10, -4 }, { -22455, 10, -4 }, { -49311, 10, -4 }, { -3213, 10, -3 }, { 30865, 10, -4 }, { -45557, 10, -4 }, { -13172, 10, -4 }, { 16078, 10, -4 }, { 18747, 10, -4 }, { 36325, 10, -4 }, { 46492, 10, -4 }, { 35049, 10, -4 }, { 27058, 10, -4 }, { 15779, 10, -4 }, { 25369, 10, -4 }, { 42901, 10, -4 }, { 27577, 10, -4 }, { 38163, 10, -4 }, { 43323, 10, -4 }, { 25714, 10, -4 }, { 367, 10, -2 }, { 31604, 10, -4 }, { 14502, 10, -4 }, { 21026, 10, -4 }, { 21911, 10, -4 }, { -24249, 10, -4 }, { -42871, 10, -4 }, { -12085, 10, -4 }, { -59729, 10, -4 }, { -29044, 10, -4 }, { 36985, 10, -4 }, { 35523, 10, -4 }, { 30871, 10, -4 }, { -15549, 10, -4 }, { -5601, 10, -4 }, { -22293, 10, -4 } }, z { { 635, 10, -4 }, { 1495, 10, -4 }, { 9749, 10, -4 }, { 2916, 10, -4 }, { -9639, 10, -4 }, { -5181, 10, -4 }, { 2771, 10, -4 }, { 2793, 10, -4 }, { -9924, 10, -4 }, { 13014, 10, -4 }, { -6713, 10, -4 }, { 15467, 10, -4 }, { -36, 10, -3 }, { 5487, 10, -4 }, { -5396, 10, -4 }, { -23852, 10, -4 }, { -17, 10, -2 }, { 2437, 10, -4 }, { -2008, 10, -4 }, { -1055, 10, -4 }, { 6214, 10, -4 }, { 1819, 10, -4 }, { 5934, 10, -4 }, { -657, 10, -4 }, { -2705, 10, -4 }, { 1779, 10, -4 }, { -2319, 10, -4 }, { 2163, 10, -4 }, { -2854, 10, -4 }, { 114, 10, -4 }, { -425, 10, -4 }, { 7201, 10, -4 }, { -16839, 10, -4 }, { -15168, 10, -4 }, { 9476, 10, -4 }, { 22498, 10, -4 }, { -16067, 10, -4 }, { -288, 10, -3 }, { 20395, 10, -4 }, { 2239, 10, -3 }, { 8902, 10, -4 }, { -4389, 10, -4 }, { 12283, 10, -4 }, { 9895, 10, -4 }, { -3798, 10, -4 }, { -25872, 10, -4 }, { -29895, 10, -4 }, { -27203, 10, -4 }, { -5243, 10, -4 }, { 9476, 10, -4 }, { -4724, 10, -4 }, { 3508, 10, -4 }, { -3957, 10, -4 }, { 4091, 10, -4 }, { -2491, 10, -4 }, { 3925, 10, -4 }, { -13264, 10, -4 }, { 4155, 10, -4 }, { -8171, 10, -4 }, { -4865, 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 "041AC59100000001" }, { 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 { 121741, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50926, 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 { "10050765 1 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10, -2 }, { -231, 10, -2 }, { -1794, 10, -2 }, { -9, 10, -1 }, { -18, 10, -2 }, { -107, 10, -2 }, { -164, 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 { 130289, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3513, 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, 28, 11, 35, 37, 4, 21, 24, 15, 29, 23, 39, 14, 19, 3, 13, 16, 41, 12, 6, 31, 18, 30, 10, 22, 5, 26, 38, 34, 9, 8, 36, 27, 2, 40, 25, 32, 17, 33, 7, 20 } } } } }, 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 { "32", "1 -0.11", "11 0.27", "12 0.27", "13 0.37", "14 0.27", "15 0.41", "16 0.37", "18 0.31", "19 -0.15", "2 -0.36", "20 0.62", "21 -0.15", "22 0.08", "23 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.11", "31 0.28", "4 -0.81", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.62" } }, { 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 { 72, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "3 5 6 15 cation", "3 6 7 20 cation", "6 17 18 19 21 22 23 rings", "6 24 25 26 27 28 30 rings", "6 4 8 9 10 11 12 rings", "6 6 7 15 17 18 20 rings" } } }, count { heavy-atom 31, 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 1 } } }