PC-Compounds ::= { { id { id cid 70202278 }, 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, 73, 74, 75, 76, 77, 78 }, element { br, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 37, 17, 19, 18, 20, 18, 23, 32, 13, 14, 16, 28, 33, 30, 34, 70, 30, 33, 11, 12, 15, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 17, 49, 50, 18, 51, 52, 53, 54, 23, 24, 21, 55, 56, 22, 57, 58, 25, 59, 60, 27, 26, 61, 29, 62, 63, 28, 30, 28, 64, 31, 65, 66, 67, 68, 69, 71, 72, 73, 74, 35, 36, 37, 75, 38, 76, 39, 39, 77, 78 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 31489, 10, -4 }, { -41911, 10, -4 }, { 41609, 10, -4 }, { 3434, 10, -3 }, { -63811, 10, -4 }, { 9263, 10, -4 }, { -41464, 10, -4 }, { -8212, 10, -4 }, { -19297, 10, -4 }, { -1912, 10, -3 }, { -13236, 10, -4 }, { -8147, 10, -4 }, { -934, 10, -4 }, { 3983, 10, -4 }, { -30765, 10, -4 }, { 21156, 10, -4 }, { -36981, 10, -4 }, { 3288, 10, -3 }, { -41829, 10, -4 }, { 53365, 10, -4 }, { 50558, 10, -4 }, { 62805, 10, -4 }, { -52778, 10, -4 }, { -30667, 10, -4 }, { 60364, 10, -4 }, { -3051, 10, -3 }, { -52545, 10, -4 }, { -41508, 10, -4 }, { 72694, 10, -4 }, { -19673, 10, -4 }, { 69558, 10, -4 }, { -74042, 10, -4 }, { -30363, 10, -4 }, { 5414, 10, -4 }, { 1074, 10, -3 }, { 13629, 10, -4 }, { 24281, 10, -4 }, { 27169, 10, -4 }, { 32497, 10, -4 }, { -22754, 10, -4 }, { -10452, 10, -4 }, { -20784, 10, -4 }, { -11649, 10, -4 }, { -4968, 10, -4 }, { 3141, 10, -4 }, { -3925, 10, -4 }, { 1157, 10, -4 }, { 11593, 10, -4 }, { -27472, 10, -4 }, { -38382, 10, -4 }, { 23881, 10, -4 }, { 19615, 10, -4 }, { -45516, 10, -4 }, { -30015, 10, -4 }, { 61307, 10, -4 }, { 56746, 10, -4 }, { 4743, 10, -3 }, { 42081, 10, -4 }, { 65966, 10, -4 }, { 71123, 10, -4 }, { -2228, 10, -3 }, { 52143, 10, -4 }, { 57065, 10, -4 }, { -61208, 10, -4 }, { 76327, 10, -4 }, { 80759, 10, -4 }, { 66228, 10, -4 }, { 61699, 10, -4 }, { 78481, 10, -4 }, { -10521, 10, -4 }, { -78054, 10, -4 }, { -70187, 10, -4 }, { -82116, 10, -4 }, { -30389, 10, -4 }, { 4438, 10, -4 }, { 9613, 10, -4 }, { 33569, 10, -4 }, { 43065, 10, -4 } }, y { { -43895, 10, -4 }, { 17339, 10, -4 }, { 26401, 10, -4 }, { 3601, 10, -3 }, { 2613, 10, -4 }, { 38705, 10, -4 }, { -38019, 10, -4 }, { -17427, 10, -4 }, { -37773, 10, -4 }, { 35092, 10, -4 }, { 48691, 10, -4 }, { 26235, 10, -4 }, { 47066, 10, -4 }, { 25352, 10, -4 }, { 36745, 10, -4 }, { 3767, 10, -3 }, { 23368, 10, -4 }, { 33489, 10, -4 }, { 3639, 10, -4 }, { 21673, 10, -4 }, { 7842, 10, -4 }, { 2134, 10, -4 }, { -3694, 10, -4 }, { -3017, 10, -4 }, { -11648, 10, -4 }, { -17065, 10, -4 }, { -17661, 10, -4 }, { -24581, 10, -4 }, { -17467, 10, -4 }, { -24328, 10, -4 }, { -30801, 10, -4 }, { 5989, 10, -4 }, { -43885, 10, -4 }, { -20795, 10, -4 }, { -29178, 10, -4 }, { -15749, 10, -4 }, { -32515, 10, -4 }, { -19088, 10, -4 }, { -27469, 10, -4 }, { 30324, 10, -4 }, { 54311, 10, -4 }, { 54661, 10, -4 }, { 16062, 10, -4 }, { 30296, 10, -4 }, { 57057, 10, -4 }, { 42795, 10, -4 }, { 20016, 10, -4 }, { 19271, 10, -4 }, { 41804, 10, -4 }, { 43108, 10, -4 }, { 4741, 10, -3 }, { 3064, 10, -3 }, { 25084, 10, -4 }, { 1686, 10, -3 }, { 21104, 10, -4 }, { 28704, 10, -4 }, { 1128, 10, -4 }, { 8328, 10, -4 }, { 9077, 10, -4 }, { 1431, 10, -4 }, { 2899, 10, -4 }, { -10887, 10, -4 }, { -18572, 10, -4 }, { -23238, 10, -4 }, { -10456, 10, -4 }, { -18822, 10, -4 }, { -38153, 10, -4 }, { -29699, 10, -4 }, { -34765, 10, -4 }, { -9558, 10, -4 }, { -3035, 10, -4 }, { 12828, 10, -4 }, { 1099, 10, -3 }, { -54712, 10, -4 }, { -33042, 10, -4 }, { -9201, 10, -4 }, { -15151, 10, -4 }, { -29977, 10, -4 } }, z { { -10452, 10, -4 }, { -3454, 10, -4 }, { 12075, 10, -4 }, { -7588, 10, -4 }, { -12327, 10, -4 }, { 436, 10, -3 }, { -1497, 10, -4 }, { 12033, 10, -4 }, { 7946, 10, -4 }, { -2029, 10, -4 }, { 1882, 10, -4 }, { -8027, 10, -4 }, { 10833, 10, -4 }, { 1257, 10, -4 }, { -11755, 10, -4 }, { 12815, 10, -4 }, { -15339, 10, -4 }, { 4295, 10, -4 }, { -2977, 10, -4 }, { 5417, 10, -4 }, { -304, 10, -4 }, { -7435, 10, -4 }, { -7413, 10, -4 }, { 1993, 10, -4 }, { -13647, 10, -4 }, { 2506, 10, -4 }, { -6869, 10, -4 }, { -1943, 10, -4 }, { -20571, 10, -4 }, { 7359, 10, -4 }, { -27188, 10, -4 }, { -298, 10, -3 }, { 3421, 10, -4 }, { 12314, 10, -4 }, { 2519, 10, -4 }, { 22396, 10, -4 }, { 2804, 10, -4 }, { 22683, 10, -4 }, { 12887, 10, -4 }, { 7174, 10, -4 }, { -7131, 10, -4 }, { 714, 10, -3 }, { -9903, 10, -4 }, { -17725, 10, -4 }, { 12807, 10, -4 }, { 20497, 10, -4 }, { 10433, 10, -4 }, { -3779, 10, -4 }, { -20908, 10, -4 }, { -7075, 10, -4 }, { 17062, 10, -4 }, { 21088, 10, -4 }, { -22005, 10, -4 }, { -20739, 10, -4 }, { 1294, 10, -3 }, { -2286, 10, -4 }, { 778, 10, -3 }, { -7247, 10, -4 }, { -1532, 10, -3 }, { -316, 10, -4 }, { 5526, 10, -4 }, { -20873, 10, -4 }, { -5813, 10, -4 }, { -10396, 10, -4 }, { -28173, 10, -4 }, { -13275, 10, -4 }, { -19792, 10, -4 }, { -34727, 10, -4 }, { -32133, 10, -4 }, { 18037, 10, -4 }, { 1741, 10, -4 }, { 4648, 10, -4 }, { -8397, 10, -4 }, { 3752, 10, -4 }, { -5458, 10, -4 }, { 30088, 10, -4 }, { 30526, 10, -4 }, { 13263, 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 "042F33A600000001" }, { 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 { 1094461, 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 { 71222, 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 { "10864689 126 18337105670730320341", "11170278 133 17536866685635287124", "11513181 2 18341878676486855927", "117089 54 18272941492591484572", "13383661 66 18269844271156726744", "13627167 48 18192719946732642102", "14143925 63 18265894846706109228", "15001296 14 18116421716909355064", "15274700 259 17316443329887897781", "15320467 1 18336816537869209849", "15351339 4 18262791861710349352", "15968369 153 18129362861899984934", "15975801 100 17313664816443381972", "16112460 7 18340488842788128121", "17852330 28 13533507367208050534", "20764821 26 18118134781663384244", "21792965 11 17975979761064342772", "437795 70 18409177606207043476" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76514, 10, -2 }, { 16, 10, 0 }, { 829, 10, -2 }, { 176, 10, -2 }, { 768, 10, -2 }, { 424, 10, -2 }, { -8, 10, -2 }, { -623, 10, -2 }, { -1052, 10, -2 }, { 77, 10, -2 }, { 9, 10, -1 }, { 27, 10, -1 }, { -85, 10, -2 }, { 317, 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 { 158715, 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 { 4434, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 65, 90, 3, 20, 68, 89, 49, 76, 19, 115, 124, 70, 14, 36, 126, 7, 123, 119, 29, 91, 30, 110, 58, 44, 64, 60, 12, 101, 107, 81, 27, 127, 32, 56, 95, 6, 33, 57, 37, 62, 67, 85, 93, 35, 54, 92, 116, 74, 71, 104, 50, 108, 125, 31, 102, 103, 99, 43, 28, 120, 66, 24, 4, 18, 86, 121, 94, 98, 10, 42, 72, 51, 80, 106, 87, 22, 9, 45, 113, 25, 111, 52, 61, 73, 13, 83, 41, 78, 38, 79, 17, 88, 5, 48, 69, 84, 97, 114, 15, 109, 75, 34, 59, 118, 46, 16, 96, 117, 105, 112, 26, 21, 11, 53, 47, 77, 2, 122, 55, 82, 128, 40, 63, 39, 100, 23 } } } } }, 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 { "37", "1 -0.11", "13 0.27", "14 0.27", "16 0.33", "17 0.28", "18 0.66", "19 0.08", "2 -0.36", "20 0.28", "23 0.08", "24 -0.15", "27 -0.15", "28 0.31", "3 -0.43", "30 0.41", "32 0.28", "33 0.47", "34 0.1", "35 -0.15", "36 -0.15", "37 0.11", "38 -0.15", "39 -0.15", "4 -0.57", "5 -0.36", "6 -0.81", "61 0.15", "64 0.15", "7 -0.62", "70 0.4", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.6", "9 -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 { 162, 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 { "14", "1 1 hydrophobe", "1 2 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "3 7 9 33 cation", "3 8 9 30 cation", "4 21 22 25 29 hydrophobe", "6 19 23 24 26 27 28 rings", "6 34 35 36 37 38 39 rings", "6 6 10 11 12 13 14 rings", "6 7 9 26 28 30 33 rings" } } }, count { heavy-atom 39, 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 3 } } }