PC-Compounds ::= { { id { id cid 60193867 }, 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 }, 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, 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, 2, 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, 13, 13, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 19, 24, 60, 26, 30, 33, 9, 13, 19, 15, 16, 26, 14, 22, 50, 9, 10, 11, 12, 34, 35, 14, 18, 15, 36, 37, 16, 38, 39, 14, 24, 40, 41, 42, 43, 44, 19, 20, 21, 45, 22, 25, 23, 46, 47, 23, 48, 49, 27, 51, 52, 53, 54, 28, 55, 29, 30, 56, 30, 57, 31, 58, 59, 32, 61, 62, 63, 64, 65, 66, 67, 68 }, order { double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 13, above 5, top 24, bottom 14, below 40, parity counterclockwise, 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 }, conformers { { x { { 9659, 10, -4 }, { -22693, 10, -4 }, { 31993, 10, -4 }, { -60935, 10, -4 }, { 6034, 10, -4 }, { 24511, 10, -4 }, { -29731, 10, -4 }, { 361, 10, -3 }, { 11049, 10, -4 }, { -11289, 10, -4 }, { 6471, 10, -4 }, { 8833, 10, -4 }, { -8269, 10, -4 }, { -16121, 10, -4 }, { 2093, 10, -3 }, { 23087, 10, -4 }, { 29267, 10, -4 }, { -22633, 10, -4 }, { 14222, 10, -4 }, { 38494, 10, -4 }, { 37257, 10, -4 }, { -33987, 10, -4 }, { 4901, 10, -3 }, { -1041, 10, -3 }, { -24485, 10, -4 }, { 29042, 10, -4 }, { -46959, 10, -4 }, { -37396, 10, -4 }, { 3029, 10, -3 }, { -48466, 10, -4 }, { 35311, 10, -4 }, { 36174, 10, -4 }, { -7187, 10, -3 }, { 21744, 10, -4 }, { 9586, 10, -4 }, { 402, 10, -3 }, { 36, 10, -4 }, { 2288, 10, -4 }, { 8279, 10, -4 }, { -11494, 10, -4 }, { 27917, 10, -4 }, { 221, 10, -2 }, { 25603, 10, -4 }, { 30406, 10, -4 }, { 31117, 10, -4 }, { 41397, 10, -4 }, { 35012, 10, -4 }, { 33277, 10, -4 }, { 39422, 10, -4 }, { -35784, 10, -4 }, { 55681, 10, -4 }, { 54998, 10, -4 }, { -10638, 10, -4 }, { -249, 10, -3 }, { -16039, 10, -4 }, { -55146, 10, -4 }, { -38695, 10, -4 }, { 37299, 10, -4 }, { 20454, 10, -4 }, { -23847, 10, -4 }, { 45235, 10, -4 }, { 28682, 10, -4 }, { 26344, 10, -4 }, { 39845, 10, -4 }, { 43025, 10, -4 }, { -71316, 10, -4 }, { -72788, 10, -4 }, { -81008, 10, -4 } }, y { { 4465, 10, -3 }, { 42572, 10, -4 }, { -36592, 10, -4 }, { -21617, 10, -4 }, { 25154, 10, -4 }, { -20586, 10, -4 }, { 15416, 10, -4 }, { -206, 10, -4 }, { 12822, 10, -4 }, { 2828, 10, -4 }, { -1139, 10, -3 }, { -4668, 10, -4 }, { 28417, 10, -4 }, { 15781, 10, -4 }, { -16348, 10, -4 }, { -10213, 10, -4 }, { 31405, 10, -4 }, { -5751, 10, -4 }, { 34409, 10, -4 }, { 42478, 10, -4 }, { 3235, 10, -3 }, { 2425, 10, -4 }, { 37744, 10, -4 }, { 35572, 10, -4 }, { -19643, 10, -4 }, { -3328, 10, -3 }, { -2582, 10, -4 }, { -24794, 10, -4 }, { -4339, 10, -3 }, { -16371, 10, -4 }, { -56657, 10, -4 }, { -67471, 10, -4 }, { -12464, 10, -4 }, { 11672, 10, -4 }, { 14337, 10, -4 }, { -7914, 10, -4 }, { -20052, 10, -4 }, { -12543, 10, -4 }, { 3625, 10, -4 }, { 35013, 10, -4 }, { -8442, 10, -4 }, { -24414, 10, -4 }, { -14147, 10, -4 }, { -2385, 10, -4 }, { 21988, 10, -4 }, { 41481, 10, -4 }, { 52722, 10, -4 }, { 39601, 10, -4 }, { 23004, 10, -4 }, { 23511, 10, -4 }, { 29922, 10, -4 }, { 45603, 10, -4 }, { 28616, 10, -4 }, { 42925, 10, -4 }, { -26462, 10, -4 }, { 4506, 10, -4 }, { -35507, 10, -4 }, { -39618, 10, -4 }, { -44811, 10, -4 }, { 47083, 10, -4 }, { -5536, 10, -3 }, { -60232, 10, -4 }, { -69393, 10, -4 }, { -76821, 10, -4 }, { -6451, 10, -3 }, { -5447, 10, -4 }, { -7354, 10, -4 }, { -18341, 10, -4 } }, z { { 11142, 10, -4 }, { -15694, 10, -4 }, { 15906, 10, -4 }, { 5334, 10, -4 }, { -919, 10, -4 }, { 82, 10, -3 }, { -979, 10, -4 }, { -2675, 10, -4 }, { -7396, 10, -4 }, { -1767, 10, -4 }, { -131, 10, -2 }, { 11272, 10, -4 }, { -2958, 10, -4 }, { -2046, 10, -4 }, { -12749, 10, -4 }, { 11017, 10, -4 }, { 6469, 10, -4 }, { 209, 10, -4 }, { 5826, 10, -4 }, { 1197, 10, -3 }, { -6697, 10, -4 }, { 465, 10, -4 }, { 1721, 10, -4 }, { -1629, 10, -3 }, { 1996, 10, -4 }, { 4394, 10, -4 }, { 2117, 10, -4 }, { 3669, 10, -4 }, { -6723, 10, -4 }, { 3681, 10, -4 }, { -1295, 10, -4 }, { -11974, 10, -4 }, { 5254, 10, -4 }, { -592, 10, -3 }, { -18173, 10, -4 }, { -23217, 10, -4 }, { -11278, 10, -4 }, { 15245, 10, -4 }, { 18436, 10, -4 }, { 5202, 10, -4 }, { -15696, 10, -4 }, { -20006, 10, -4 }, { 20921, 10, -4 }, { 8793, 10, -4 }, { 11853, 10, -4 }, { 22462, 10, -4 }, { 10203, 10, -4 }, { -13894, 10, -4 }, { -11928, 10, -4 }, { -948, 10, -4 }, { 5525, 10, -4 }, { -2945, 10, -4 }, { -24751, 10, -4 }, { -18081, 10, -4 }, { 2199, 10, -4 }, { 2165, 10, -4 }, { 5004, 10, -4 }, { -14248, 10, -4 }, { -11337, 10, -4 }, { -2423, 10, -3 }, { 3202, 10, -4 }, { 6685, 10, -4 }, { -16392, 10, -4 }, { -7628, 10, -4 }, { -19981, 10, -4 }, { 13646, 10, -4 }, { -4391, 10, -4 }, { 6621, 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 "03967C4B00000001" }, { 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 { 830529, 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 { 66148, 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 { "102385 1 18337387128448696589", "10906281 52 17825681207646624929", "1100329 8 17978510836815813713", "11135926 11 18265605675443350751", "11534866 41 17751647787182562835", "11578080 2 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double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1372671, 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 { 3521, 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, 26, 27, 8, 3, 28, 11, 14, 20, 6, 18, 10, 33, 32, 2, 34, 31, 24, 13, 23, 9, 29, 25, 4, 22, 5, 19, 12, 30, 21, 15, 7, 16, 17 } } } } }, 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 { "30", "1 -0.57", "10 -0.18", "13 0.48", "14 -0.33", "15 0.3", "16 0.3", "17 0.05", "19 0.58", "2 -0.68", "22 -0.15", "24 0.28", "25 -0.15", "26 0.57", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.57", "30 0.08", "33 0.28", "4 -0.36", "5 -0.66", "50 0.27", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "60 0.4", "7 0.03", "8 0.18", "9 0.3" } }, { 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 { 94, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "4 17 20 21 23 rings", "5 7 10 14 18 22 rings", "6 18 22 25 27 28 30 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 33, 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 } } }