PC-Compounds ::= { { id { id cid 67197526 }, 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 }, element { f, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36 }, aid2 { 37, 38, 38, 38, 14, 49, 21, 10, 13, 15, 15, 20, 19, 21, 26, 11, 14, 39, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 16, 17, 48, 19, 23, 21, 22, 24, 25, 20, 50, 28, 29, 27, 30, 51, 52, 53, 54, 55, 56, 57, 58, 59, 33, 34, 31, 60, 32, 61, 36, 62, 35, 38, 35, 63, 37, 64, 66, 67, 68, 65, 37, 69 }, order { single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 39, parity any, 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 }, conformers { { x { { -19773, 10, -4 }, { -72268, 10, -4 }, { -72857, 10, -4 }, { -6435, 10, -3 }, { 58777, 10, -4 }, { 1379, 10, -4 }, { 53369, 10, -4 }, { 36371, 10, -4 }, { -721, 10, -4 }, { 64384, 10, -4 }, { 76122, 10, -4 }, { 73441, 10, -4 }, { 58256, 10, -4 }, { 67343, 10, -4 }, { 39931, 10, -4 }, { 30899, 10, -4 }, { 17343, 10, -4 }, { -20758, 10, -4 }, { 1329, 10, -3 }, { 23108, 10, -4 }, { -575, 10, -3 }, { -30365, 10, -4 }, { 7698, 10, -4 }, { -23634, 10, -4 }, { -22883, 10, -4 }, { -888, 10, -3 }, { 2627, 10, -4 }, { -42871, 10, -4 }, { -2659, 10, -3 }, { 3488, 10, -4 }, { -51603, 10, -4 }, { -35322, 10, -4 }, { -6651, 10, -4 }, { 6903, 10, -4 }, { -47828, 10, -4 }, { -5787, 10, -4 }, { -10857, 10, -4 }, { -64979, 10, -4 }, { 62179, 10, -4 }, { 85946, 10, -4 }, { 75693, 10, -4 }, { 786, 10, -2 }, { 76675, 10, -4 }, { 5549, 10, -3 }, { 54574, 10, -4 }, { 77625, 10, -4 }, { 65793, 10, -4 }, { 33878, 10, -4 }, { 60866, 10, -4 }, { 20627, 10, -4 }, { -17374, 10, -4 }, { -34106, 10, -4 }, { -21626, 10, -4 }, { -13798, 10, -4 }, { -26048, 10, -4 }, { -30794, 10, -4 }, { -14744, 10, -4 }, { -2384, 10, -4 }, { -15491, 10, -4 }, { -46093, 10, -4 }, { -1712, 10, -3 }, { 7434, 10, -4 }, { -32507, 10, -4 }, { -10686, 10, -4 }, { -54497, 10, -4 }, { 731, 10, -4 }, { 6005, 10, -4 }, { 17275, 10, -4 }, { -9044, 10, -4 } }, y { { -47189, 10, -4 }, { -8849, 10, -4 }, { 12846, 10, -4 }, { 3304, 10, -4 }, { 2787, 10, -3 }, { 2537, 10, -3 }, { -1521, 10, -4 }, { 1447, 10, -3 }, { 11068, 10, -4 }, { 7758, 10, -4 }, { -164, 10, -3 }, { -13735, 10, -4 }, { -15148, 10, -4 }, { 16599, 10, -4 }, { 1599, 10, -4 }, { -8812, 10, -4 }, { -5821, 10, -4 }, { 24613, 10, -4 }, { 7304, 10, -4 }, { 16995, 10, -4 }, { 20381, 10, -4 }, { 12779, 10, -4 }, { -16549, 10, -4 }, { 34127, 10, -4 }, { 33192, 10, -4 }, { 4962, 10, -4 }, { -20012, 10, -4 }, { 12961, 10, -4 }, { 184, 10, -3 }, { -23438, 10, -4 }, { 2203, 10, -4 }, { -8916, 10, -4 }, { -30365, 10, -4 }, { -12857, 10, -4 }, { -8736, 10, -4 }, { -33793, 10, -4 }, { -37255, 10, -4 }, { 2396, 10, -4 }, { 13875, 10, -4 }, { 282, 10, -3 }, { -4669, 10, -4 }, { -22738, 10, -4 }, { -11701, 10, -4 }, { -21645, 10, -4 }, { -19448, 10, -4 }, { 20344, 10, -4 }, { 11343, 10, -4 }, { -19109, 10, -4 }, { 33365, 10, -4 }, { 27411, 10, -4 }, { 43122, 10, -4 }, { 37392, 10, -4 }, { 29246, 10, -4 }, { 38732, 10, -4 }, { 27543, 10, -4 }, { 40647, 10, -4 }, { 12388, 10, -4 }, { 567, 10, -4 }, { -2659, 10, -4 }, { 2144, 10, -3 }, { 1654, 10, -4 }, { -21006, 10, -4 }, { -17344, 10, -4 }, { -33218, 10, -4 }, { -17194, 10, -4 }, { -15681, 10, -4 }, { -2009, 10, -4 }, { -15381, 10, -4 }, { -39178, 10, -4 } }, z { { 2089, 10, -4 }, { -4038, 10, -4 }, { -2717, 10, -4 }, { -20236, 10, -4 }, { 6182, 10, -4 }, { 12278, 10, -4 }, { -2615, 10, -4 }, { -5522, 10, -4 }, { -5854, 10, -4 }, { -5493, 10, -4 }, { -8618, 10, -4 }, { 184, 10, -4 }, { -361, 10, -4 }, { 6613, 10, -4 }, { -3417, 10, -4 }, { -1993, 10, -4 }, { -2779, 10, -4 }, { 2763, 10, -4 }, { -4935, 10, -4 }, { -6228, 10, -4 }, { 3455, 10, -4 }, { 4537, 10, -4 }, { -1319, 10, -4 }, { 14731, 10, -4 }, { -9943, 10, -4 }, { -16432, 10, -4 }, { 11207, 10, -4 }, { -1638, 10, -4 }, { 12327, 10, -4 }, { -12695, 10, -4 }, { -26, 10, -4 }, { 13942, 10, -4 }, { 12355, 10, -4 }, { 2362, 10, -3 }, { 7764, 10, -4 }, { -11546, 10, -4 }, { 98, 10, -3 }, { -6623, 10, -4 }, { -1433, 10, -3 }, { -6815, 10, -4 }, { -19157, 10, -4 }, { -3272, 10, -4 }, { 10462, 10, -4 }, { -8751, 10, -4 }, { 9018, 10, -4 }, { 6284, 10, -4 }, { 16095, 10, -4 }, { -325, 10, -4 }, { 13927, 10, -4 }, { -803, 10, -3 }, { 14277, 10, -4 }, { 14887, 10, -4 }, { 2435, 10, -3 }, { -1258, 10, -3 }, { -18725, 10, -4 }, { -8407, 10, -4 }, { -21693, 10, -4 }, { -24061, 10, -4 }, { -12313, 10, -4 }, { -7613, 10, -4 }, { 17583, 10, -4 }, { -22533, 10, -4 }, { 20177, 10, -4 }, { 22033, 10, -4 }, { 9186, 10, -4 }, { 32223, 10, -4 }, { 22572, 10, -4 }, { 26059, 10, -4 }, { -20396, 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 "04015A5600000001" }, { 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 { 1510951, 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 { 45671, 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 { "10930396 42 18191844886608410360", "1100329 8 18338238283401741629", "11007060 377 18261406542022145400", "11135926 11 18334856079152038021", 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"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, 101, 24, 79, 117, 90, 146, 138, 70, 179, 103, 150, 126, 58, 149, 93, 154, 115, 147, 156, 171, 2, 65, 123, 131, 105, 169, 83, 143, 60, 75, 128, 159, 180, 106, 178, 130, 59, 144, 162, 8, 108, 94, 170, 118, 36, 112, 50, 116, 119, 124, 73, 137, 142, 31, 85, 157, 39, 43, 63, 136, 177, 102, 164, 174, 74, 49, 175, 76, 139, 95, 41, 37, 99, 161, 57, 98, 7, 110, 92, 51, 133, 132, 135, 32, 35, 160, 46, 172, 91, 71, 82, 64, 86, 111, 55, 158, 72, 29, 114, 121, 122, 129, 166, 67, 167, 56, 87, 127, 100, 125, 25, 15, 54, 145, 40, 120, 19, 134, 104, 165, 182, 148, 84, 151, 80, 34, 181, 97, 10, 38, 173, 48, 16, 44, 88, 153, 168, 176, 107, 141, 18, 152, 81, 3, 22, 6, 62, 26, 53, 47, 33, 77, 13, 78, 42, 4, 9, 140, 109, 27, 17, 66, 52, 21, 12, 96, 5, 113, 45, 11, 20, 89, 69, 155, 30, 23, 14, 61, 28, 68, 163 } } } } }, 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 { "42", "1 -0.19", "10 0.37", "13 0.37", "14 0.28", "15 0.41", "16 -0.15", "18 0.2", "19 0.12", "2 -0.34", "20 0.16", "21 0.57", "22 -0.14", "26 0.3", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 0.14", "35 -0.15", "36 -0.15", "37 0.19", "38 1.16", "4 -0.34", "48 0.15", "49 0.4", "5 -0.68", "50 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.84", "8 -0.62", "9 -0.48" } }, { 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 { "9", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "3 18 24 25 hydrophobe", "3 7 8 15 cation", "5 7 10 11 12 13 rings", "6 22 28 29 31 32 35 rings", "6 23 27 30 33 36 37 rings", "6 8 15 16 17 19 20 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }