PC-Compounds ::= { { id { id cid 46111871 }, 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, 72 }, element { o, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 16, 17, 9, 23, 27, 35, 29, 36, 32, 37, 11, 12, 16, 17, 19, 53, 18, 11, 14, 15, 38, 39, 40, 13, 41, 42, 17, 43, 44, 45, 46, 47, 48, 49, 50, 18, 22, 20, 51, 52, 21, 54, 55, 24, 25, 23, 56, 26, 27, 57, 28, 58, 30, 31, 29, 29, 59, 32, 60, 33, 61, 34, 34, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { double, double, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 43402, 10, -4 }, { 22306, 10, -4 }, { 2055, 10, -4 }, { -4905, 10, -3 }, { -39428, 10, -4 }, { -308, 10, -2 }, { 41723, 10, -4 }, { 8129, 10, -4 }, { 15182, 10, -4 }, { 63168, 10, -4 }, { 56109, 10, -4 }, { 33174, 10, -4 }, { 28408, 10, -4 }, { 78017, 10, -4 }, { 6157, 10, -3 }, { 36594, 10, -4 }, { 19556, 10, -4 }, { 22089, 10, -4 }, { -203, 10, -3 }, { -12888, 10, -4 }, { -19986, 10, -4 }, { 13932, 10, -4 }, { 1438, 10, -4 }, { -31374, 10, -4 }, { -15159, 10, -4 }, { -11574, 10, -4 }, { -37935, 10, -4 }, { -21722, 10, -4 }, { -3311, 10, -3 }, { -14894, 10, -4 }, { -20918, 10, -4 }, { -27559, 10, -4 }, { -33583, 10, -4 }, { -36903, 10, -4 }, { -53321, 10, -4 }, { -33852, 10, -4 }, { -20768, 10, -4 }, { 58529, 10, -4 }, { 57491, 10, -4 }, { 60518, 10, -4 }, { 38865, 10, -4 }, { 24854, 10, -4 }, { 36982, 10, -4 }, { 22772, 10, -4 }, { 82873, 10, -4 }, { 79285, 10, -4 }, { 83252, 10, -4 }, { 51198, 10, -4 }, { 6742, 10, -3 }, { 65138, 10, -4 }, { -6338, 10, -4 }, { 2691, 10, -4 }, { 6446, 10, -4 }, { -20188, 10, -4 }, { -8524, 10, -4 }, { 1672, 10, -3 }, { -34643, 10, -4 }, { -6304, 10, -4 }, { -17401, 10, -4 }, { -735, 10, -3 }, { -18587, 10, -4 }, { -40863, 10, -4 }, { -4679, 10, -3 }, { -62132, 10, -4 }, { -45781, 10, -4 }, { -5648, 10, -3 }, { -40114, 10, -4 }, { -34219, 10, -4 }, { -2376, 10, -3 }, { -25051, 10, -4 }, { -11993, 10, -4 }, { -18161, 10, -4 } }, y { { 20304, 10, -4 }, { -4212, 10, -3 }, { 17482, 10, -4 }, { -4304, 10, -4 }, { 3941, 10, -4 }, { 13178, 10, -4 }, { 573, 10, -4 }, { -24291, 10, -4 }, { 15071, 10, -4 }, { 3863, 10, -4 }, { -2402, 10, -4 }, { -8797, 10, -4 }, { -19953, 10, -4 }, { 183, 10, -4 }, { 19067, 10, -4 }, { 11957, 10, -4 }, { -30172, 10, -4 }, { 14419, 10, -4 }, { -31792, 10, -4 }, { -37095, 10, -4 }, { -26152, 10, -4 }, { 16326, 10, -4 }, { 18209, 10, -4 }, { -20172, 10, -4 }, { -22018, 10, -4 }, { 20681, 10, -4 }, { -10061, 10, -4 }, { -11908, 10, -4 }, { -5929, 10, -4 }, { 15678, 10, -4 }, { 28073, 10, -4 }, { 18068, 10, -4 }, { 3046, 10, -3 }, { 2546, 10, -3 }, { -9106, 10, -4 }, { 7573, 10, -4 }, { 5706, 10, -4 }, { 15, 10, -3 }, { -13275, 10, -4 }, { 1497, 10, -4 }, { -13257, 10, -4 }, { -3913, 10, -4 }, { -25303, 10, -4 }, { -1585, 10, -3 }, { 4477, 10, -4 }, { -10685, 10, -4 }, { 3856, 10, -4 }, { 22122, 10, -4 }, { 23647, 10, -4 }, { 23338, 10, -4 }, { -25058, 10, -4 }, { -40142, 10, -4 }, { -14384, 10, -4 }, { -42874, 10, -4 }, { -44173, 10, -4 }, { 16576, 10, -4 }, { -23793, 10, -4 }, { -26603, 10, -4 }, { -9203, 10, -4 }, { 9906, 10, -4 }, { 32137, 10, -4 }, { 36206, 10, -4 }, { 27336, 10, -4 }, { -3264, 10, -4 }, { -746, 10, -3 }, { -19581, 10, -4 }, { 1556, 10, -3 }, { -743, 10, -4 }, { 11692, 10, -4 }, { 2614, 10, -4 }, { 11858, 10, -4 }, { -3449, 10, -4 } }, z { { -15092, 10, -4 }, { 2592, 10, -4 }, { -1637, 10, -3 }, { 971, 10, -4 }, { -23768, 10, -4 }, { 3288, 10, -3 }, { -2648, 10, -4 }, { 7125, 10, -4 }, { -2024, 10, -3 }, { 966, 10, -3 }, { -2418, 10, -4 }, { 4133, 10, -4 }, { -5066, 10, -4 }, { 10057, 10, -4 }, { 9361, 10, -4 }, { -9143, 10, -4 }, { 1895, 10, -4 }, { -8823, 10, -4 }, { 14139, 10, -4 }, { 4807, 10, -4 }, { -2781, 10, -4 }, { 2466, 10, -4 }, { -2826, 10, -4 }, { 2617, 10, -4 }, { -15199, 10, -4 }, { 2672, 10, -4 }, { -4402, 10, -4 }, { -2222, 10, -3 }, { -16822, 10, -4 }, { 15263, 10, -4 }, { -4583, 10, -4 }, { 206, 10, -2 }, { 752, 10, -4 }, { 13345, 10, -4 }, { 13706, 10, -4 }, { -36384, 10, -4 }, { 39747, 10, -4 }, { 18884, 10, -4 }, { -2556, 10, -4 }, { -11676, 10, -4 }, { 12402, 10, -4 }, { 9108, 10, -4 }, { -9323, 10, -4 }, { -13533, 10, -4 }, { 18882, 10, -4 }, { 1049, 10, -3 }, { 1165, 10, -4 }, { 11004, 10, -4 }, { 17421, 10, -4 }, { -68, 10, -4 }, { 21631, 10, -4 }, { 19427, 10, -4 }, { 5666, 10, -4 }, { 10612, 10, -4 }, { -2363, 10, -4 }, { 12904, 10, -4 }, { 12306, 10, -4 }, { -19523, 10, -4 }, { -31792, 10, -4 }, { 20511, 10, -4 }, { -14395, 10, -4 }, { -4899, 10, -4 }, { 17441, 10, -4 }, { 16558, 10, -4 }, { 21462, 10, -4 }, { 13173, 10, -4 }, { -40493, 10, -4 }, { -43503, 10, -4 }, { -35301, 10, -4 }, { 49338, 10, -4 }, { 42007, 10, -4 }, { 34327, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02BF9C7F00000002" }, { 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 { 1059092, 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 { 55831, 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 { "11513181 2 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}, { -388, 10, -2 }, { -112, 10, -2 }, { -132, 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 { 1493081, 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 { 4032, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 177, 42, 137, 30, 146, 158, 7, 179, 60, 148, 74, 124, 170, 100, 92, 104, 65, 155, 162, 138, 43, 44, 106, 166, 77, 3, 176, 120, 153, 10, 139, 113, 111, 24, 145, 132, 156, 81, 123, 168, 9, 133, 152, 17, 25, 183, 103, 116, 63, 180, 4, 186, 159, 50, 6, 98, 55, 188, 171, 164, 165, 134, 126, 1, 114, 20, 83, 184, 23, 147, 67, 16, 68, 182, 154, 122, 22, 95, 163, 88, 151, 174, 141, 189, 5, 54, 109, 86, 175, 84, 28, 172, 143, 117, 52, 89, 110, 82, 150, 66, 26, 91, 12, 160, 118, 149, 53, 49, 71, 128, 131, 76, 70, 178, 94, 121, 127, 64, 80, 112, 14, 61, 115, 119, 135, 107, 73, 13, 37, 140, 142, 161, 72, 90, 56, 144, 11, 8, 125, 58, 32, 75, 129, 157, 31, 33, 19, 41, 48, 173, 18, 105, 62, 29, 99, 46, 101, 169, 130, 21, 27, 93, 40, 87, 34, 45, 47, 108, 187, 96, 69, 185, 51, 85, 38, 59, 15, 181, 78, 97, 102, 36, 167, 136, 39, 35, 79, 57 } } } } }, 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 { "43", "1 -0.57", "11 0.3", "12 0.3", "13 0.06", "16 0.72", "17 0.57", "18 0.2", "19 0.3", "2 -0.57", "20 0.14", "21 -0.14", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 0.05", "27 0.08", "28 -0.15", "29 0.08", "3 -0.02", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "36 0.28", "37 0.28", "4 -0.36", "5 -0.36", "53 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.66", "8 -0.73", "9 -0.41" } }, { 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 { 15, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "3 10 14 15 hydrophobe", "5 3 9 18 22 23 rings", "6 21 24 25 27 28 29 rings", "6 26 30 31 32 33 34 rings" } } }, count { heavy-atom 37, 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 2 } } }