PC-Compounds ::= { { id { id cid 59200620 }, 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 }, element { f, f, o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 35, 36, 36, 37, 38, 39, 39, 40, 41, 41 }, aid2 { 25, 26, 14, 52, 19, 37, 41, 38, 41, 13, 19, 48, 16, 18, 49, 10, 11, 23, 33, 12, 33, 14, 15, 42, 16, 43, 17, 44, 45, 46, 47, 20, 21, 22, 50, 51, 23, 26, 53, 25, 54, 24, 27, 55, 56, 28, 57, 29, 29, 31, 58, 30, 32, 59, 35, 60, 61, 32, 62, 63, 34, 36, 39, 64, 65, 66, 37, 67, 38, 40, 40, 68, 69, 70, 71 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 15, bottom 14, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 16, below 43, 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, 68, 69, 70, 71 }, conformers { { x { { -22489, 10, -4 }, { -33594, 10, -4 }, { 44586, 10, -4 }, { 13526, 10, -4 }, { -34192, 10, -4 }, { -55838, 10, -4 }, { 19059, 10, -4 }, { 3908, 10, -3 }, { -426, 10, -4 }, { -5549, 10, -4 }, { -8592, 10, -4 }, { -19926, 10, -4 }, { 21254, 10, -4 }, { 35841, 10, -4 }, { 11253, 10, -4 }, { 40223, 10, -4 }, { -2641, 10, -4 }, { 4313, 10, -3 }, { 1535, 10, -3 }, { -11888, 10, -4 }, { -6222, 10, -4 }, { 41927, 10, -4 }, { 13676, 10, -4 }, { 29391, 10, -4 }, { -1905, 10, -3 }, { -24713, 10, -4 }, { 53354, 10, -4 }, { 28279, 10, -4 }, { -28295, 10, -4 }, { 14877, 10, -4 }, { 52241, 10, -4 }, { 39705, 10, -4 }, { -17784, 10, -4 }, { -27865, 10, -4 }, { 8244, 10, -4 }, { -25065, 10, -4 }, { -35085, 10, -4 }, { -47445, 10, -4 }, { -40492, 10, -4 }, { -50466, 10, -4 }, { -47379, 10, -4 }, { 19663, 10, -4 }, { 37313, 10, -4 }, { 10723, 10, -4 }, { 1472, 10, -3 }, { 50703, 10, -4 }, { 34268, 10, -4 }, { 20081, 10, -4 }, { 44913, 10, -4 }, { 36898, 10, -4 }, { 53463, 10, -4 }, { 42072, 10, -4 }, { -9259, 10, -4 }, { 897, 10, -4 }, { 19923, 10, -4 }, { 16243, 10, -4 }, { 20483, 10, -4 }, { 63182, 10, -4 }, { -38281, 10, -4 }, { 15742, 10, -4 }, { 8335, 10, -4 }, { 61136, 10, -4 }, { 3897, 10, -3 }, { 7559, 10, -4 }, { -1848, 10, -4 }, { 1399, 10, -3 }, { -15445, 10, -4 }, { -42802, 10, -4 }, { -60216, 10, -4 }, { -52161, 10, -4 }, { -46404, 10, -4 } }, y { { 6357, 10, -3 }, { 18481, 10, -4 }, { 30332, 10, -4 }, { 28878, 10, -4 }, { -26507, 10, -4 }, { -31551, 10, -4 }, { 17359, 10, -4 }, { 4716, 10, -4 }, { -559, 10, -4 }, { -5579, 10, -4 }, { -455, 10, -4 }, { -5733, 10, -4 }, { 28904, 10, -4 }, { 29374, 10, -4 }, { 28941, 10, -4 }, { 17361, 10, -4 }, { 33214, 10, -4 }, { -6427, 10, -4 }, { 18359, 10, -4 }, { 23685, 10, -4 }, { 46687, 10, -4 }, { -19623, 10, -4 }, { 467, 10, -3 }, { -2547, 10, -3 }, { 50632, 10, -4 }, { 27631, 10, -4 }, { -25998, 10, -4 }, { -37694, 10, -4 }, { 41103, 10, -4 }, { -43948, 10, -4 }, { -38221, 10, -4 }, { -4407, 10, -3 }, { -8684, 10, -4 }, { -14603, 10, -4 }, { -39589, 10, -4 }, { -17396, 10, -4 }, { -23096, 10, -4 }, { -25977, 10, -4 }, { -17547, 10, -4 }, { -23317, 10, -4 }, { -31854, 10, -4 }, { 37904, 10, -4 }, { 38485, 10, -4 }, { 19048, 10, -4 }, { 35809, 10, -4 }, { 18868, 10, -4 }, { 17084, 10, -4 }, { 8162, 10, -4 }, { 5026, 10, -4 }, { -6844, 10, -4 }, { -5051, 10, -4 }, { 38284, 10, -4 }, { 13165, 10, -4 }, { 54209, 10, -4 }, { -2937, 10, -4 }, { 5156, 10, -4 }, { -20476, 10, -4 }, { -21548, 10, -4 }, { 44173, 10, -4 }, { -54883, 10, -4 }, { -4135, 10, -3 }, { -4318, 10, -3 }, { -53586, 10, -4 }, { -28713, 10, -4 }, { -43758, 10, -4 }, { -43044, 10, -4 }, { -15278, 10, -4 }, { -15422, 10, -4 }, { -25604, 10, -4 }, { -26018, 10, -4 }, { -42241, 10, -4 } }, z { { 7926, 10, -4 }, { -1382, 10, -4 }, { -3019, 10, -4 }, { -24659, 10, -4 }, { 25221, 10, -4 }, { 15902, 10, -4 }, { -5265, 10, -4 }, { 962, 10, -3 }, { -24157, 10, -4 }, { -12833, 10, -4 }, { -34784, 10, -4 }, { -30327, 10, -4 }, { 319, 10, -3 }, { 8256, 10, -4 }, { 14928, 10, -4 }, { 16758, 10, -4 }, { 10808, 10, -4 }, { 18084, 10, -4 }, { -18584, 10, -4 }, { 6528, 10, -4 }, { 11277, 10, -4 }, { 10936, 10, -4 }, { -249, 10, -2 }, { 9144, 10, -4 }, { 7473, 10, -4 }, { 2721, 10, -4 }, { 6099, 10, -4 }, { 2516, 10, -4 }, { 3193, 10, -4 }, { 6, 10, -2 }, { -532, 10, -4 }, { -2321, 10, -4 }, { -17192, 10, -4 }, { -8904, 10, -4 }, { -12441, 10, -4 }, { 4494, 10, -4 }, { 12076, 10, -4 }, { 6755, 10, -4 }, { -1434, 10, -3 }, { -6442, 10, -4 }, { 27579, 10, -4 }, { -289, 10, -3 }, { 14183, 10, -4 }, { 19664, 10, -4 }, { 22765, 10, -4 }, { 1965, 10, -3 }, { 25955, 10, -4 }, { -1074, 10, -4 }, { 1259, 10, -4 }, { 27113, 10, -4 }, { 21524, 10, -4 }, { -8018, 10, -4 }, { 6328, 10, -4 }, { 14568, 10, -4 }, { -20104, 10, -4 }, { -35531, 10, -4 }, { 12889, 10, -4 }, { 7401, 10, -4 }, { 229, 10, -4 }, { 79, 10, -3 }, { 9019, 10, -4 }, { -4308, 10, -4 }, { -7519, 10, -4 }, { -13055, 10, -4 }, { -13164, 10, -4 }, { -21103, 10, -4 }, { 9049, 10, -4 }, { -24754, 10, -4 }, { -10593, 10, -4 }, { 35529, 10, -4 }, { 30938, 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 "0387546C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 807778, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76285, 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 { "10190108 129 18267876145607037528", "10581848 31 18191028894055302879", "11421498 54 18193009312092166740", "12128747 34 18263626464303340181", "12156800 1 17983040876567229318", "12422481 6 17703242801007023609", "13636023 51 17171210070422783926", "14020679 6 17906168456217216363", "150020 26 18043239352403605695", "15264996 142 17478345140613419930", "15781502 409 16607178425320218221", "17974551 9 18056460778143737200", "22889206 1 17907575088456997809", "44426695 316 16535158159101419866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77585, 10, -2 }, { 1061, 10, -2 }, { 889, 10, -2 }, { 261, 10, -2 }, { 393, 10, -2 }, { 587, 10, -2 }, { -148, 10, -2 }, { -11, 10, 0 }, { 492, 10, -2 }, { -32, 10, -1 }, { 34, 10, -1 }, { -153, 10, -2 }, { -74, 10, -2 }, { 118, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1672594, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 38, 188, 198, 13, 192, 52, 60, 182, 149, 35, 68, 97, 165, 166, 194, 33, 3, 125, 181, 39, 98, 109, 44, 54, 89, 132, 170, 76, 153, 152, 110, 134, 131, 77, 145, 123, 26, 87, 168, 148, 51, 161, 42, 94, 157, 55, 17, 100, 193, 197, 163, 133, 128, 103, 190, 141, 102, 179, 173, 138, 113, 24, 95, 18, 122, 96, 164, 176, 175, 120, 81, 14, 169, 150, 171, 199, 124, 154, 6, 114, 30, 156, 82, 203, 91, 58, 180, 127, 84, 108, 67, 146, 172, 63, 143, 9, 57, 71, 151, 200, 104, 85, 135, 27, 47, 167, 50, 34, 20, 178, 158, 119, 155, 78, 29, 105, 137, 142, 121, 79, 136, 37, 186, 107, 116, 53, 10, 147, 140, 118, 11, 202, 74, 106, 62, 73, 177, 61, 28, 31, 111, 32, 72, 36, 80, 86, 185, 90, 5, 69, 65, 41, 195, 49, 43, 189, 160, 184, 196, 126, 129, 40, 159, 70, 183, 112, 144, 201, 46, 75, 187, 139, 88, 22, 162, 59, 92, 2, 83, 16, 48, 12, 191, 66, 15, 45, 7, 174, 21, 101, 117, 56, 115, 93, 19, 4, 25, 130, 64, 8, 23, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 -0.71", "11 -0.42", "12 -0.23", "13 0.3", "14 0.28", "15 0.14", "16 0.27", "17 -0.14", "18 0.41", "19 0.57", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.32", "24 -0.15", "25 0.19", "26 0.19", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.68", "30 0.14", "31 -0.15", "32 -0.15", "33 0.46", "34 0.05", "36 -0.15", "37 0.08", "38 0.08", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.56", "48 0.37", "49 0.36", "5 -0.36", "52 0.4", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "62 0.15", "63 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.73", "8 -0.9", "9 0.58" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 136, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 3 acceptor", "1 3 donor", "1 35 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "3 10 12 33 cation", "5 5 6 37 38 41 rings", "5 9 10 11 12 33 rings", "6 17 20 21 25 26 29 rings", "6 22 24 27 28 31 32 rings", "6 34 36 37 38 39 40 rings" } } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }