PC-Compounds ::= { { id { id cid 51865779 }, 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 }, element { s, 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, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 24, 17, 28, 31, 30, 32, 8, 9, 10, 33, 11, 17, 47, 22, 24, 11, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 16, 41, 42, 43, 44, 45, 46, 18, 48, 19, 49, 21, 20, 50, 20, 51, 52, 22, 53, 54, 23, 55, 25, 26, 27, 28, 56, 29, 57, 30, 30, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, 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, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 11, below 34, 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 }, conformers { { x { { -25111, 10, -4 }, { 24676, 10, -4 }, { -38054, 10, -4 }, { -61731, 10, -4 }, { 20814, 10, -4 }, { 19289, 10, -4 }, { -1494, 10, -3 }, { 29534, 10, -4 }, { 28547, 10, -4 }, { 13196, 10, -4 }, { 31166, 10, -4 }, { 4283, 10, -3 }, { 19054, 10, -4 }, { 501, 10, -3 }, { 44047, 10, -4 }, { 53877, 10, -4 }, { 17004, 10, -4 }, { 5631, 10, -3 }, { 66139, 10, -4 }, { 67356, 10, -4 }, { 3773, 10, -4 }, { -7677, 10, -4 }, { -11699, 10, -4 }, { -24385, 10, -4 }, { -33998, 10, -4 }, { -31406, 10, -4 }, { -45881, 10, -4 }, { -40695, 10, -4 }, { -55171, 10, -4 }, { -52578, 10, -4 }, { -25682, 10, -4 }, { -73615, 10, -4 }, { 13752, 10, -4 }, { 24496, 10, -4 }, { 3327, 10, -3 }, { 36035, 10, -4 }, { 6183, 10, -4 }, { 20112, 10, -4 }, { 3355, 10, -3 }, { 39281, 10, -4 }, { 24104, 10, -4 }, { 10117, 10, -4 }, { 1601, 10, -3 }, { -3138, 10, -4 }, { 452, 10, -4 }, { 10784, 10, -4 }, { 12302, 10, -4 }, { 35569, 10, -4 }, { 53345, 10, -4 }, { 57263, 10, -4 }, { 74736, 10, -4 }, { 76903, 10, -4 }, { 1404, 10, -4 }, { 5013, 10, -4 }, { -7555, 10, -4 }, { -22013, 10, -4 }, { -48624, 10, -4 }, { -64206, 10, -4 }, { -25193, 10, -4 }, { -1711, 10, -3 }, { -25241, 10, -4 }, { -79739, 10, -4 }, { -79525, 10, -4 }, { -7143, 10, -3 } }, y { { 30788, 10, -4 }, { 34478, 10, -4 }, { -25964, 10, -4 }, { -22946, 10, -4 }, { -12092, 10, -4 }, { 16751, 10, -4 }, { 20047, 10, -4 }, { -742, 10, -4 }, { -22349, 10, -4 }, { -18249, 10, -4 }, { 8967, 10, -4 }, { -5457, 10, -4 }, { -33029, 10, -4 }, { -7547, 10, -4 }, { -8812, 10, -4 }, { -6455, 10, -4 }, { 29032, 10, -4 }, { -13165, 10, -4 }, { -1081, 10, -3 }, { -14165, 10, -4 }, { 35058, 10, -4 }, { 31457, 10, -4 }, { 38591, 10, -4 }, { 18698, 10, -4 }, { 7932, 10, -4 }, { -398, 10, -3 }, { 9446, 10, -4 }, { -1438, 10, -3 }, { -952, 10, -4 }, { -12866, 10, -4 }, { -26702, 10, -4 }, { -20585, 10, -4 }, { -8155, 10, -4 }, { 4932, 10, -4 }, { -17433, 10, -4 }, { -27062, 10, -4 }, { -2552, 10, -3 }, { -23334, 10, -4 }, { 4035, 10, -4 }, { 16072, 10, -4 }, { -39134, 10, -4 }, { -28755, 10, -4 }, { -39929, 10, -4 }, { -12282, 10, -4 }, { -573, 10, -4 }, { -1936, 10, -4 }, { 12924, 10, -4 }, { -8014, 10, -4 }, { -4061, 10, -4 }, { -15761, 10, -4 }, { -11616, 10, -4 }, { -17558, 10, -4 }, { 31983, 10, -4 }, { 45953, 10, -4 }, { 47709, 10, -4 }, { -471, 10, -3 }, { 18542, 10, -4 }, { 943, 10, -4 }, { -19331, 10, -4 }, { -26041, 10, -4 }, { -36586, 10, -4 }, { -29634, 10, -4 }, { -12401, 10, -4 }, { -19076, 10, -4 } }, z { { 14154, 10, -4 }, { -1122, 10, -4 }, { -10698, 10, -4 }, { 3546, 10, -4 }, { -5571, 10, -4 }, { -15119, 10, -4 }, { -7045, 10, -4 }, { -1013, 10, -4 }, { -13356, 10, -4 }, { 5817, 10, -4 }, { -12754, 10, -4 }, { 444, 10, -3 }, { -18329, 10, -4 }, { 127, 10, -2 }, { 17923, 10, -4 }, { -402, 10, -3 }, { -9017, 10, -4 }, { 22948, 10, -4 }, { 1004, 10, -4 }, { 14488, 10, -4 }, { -13339, 10, -4 }, { -4246, 10, -4 }, { 685, 10, -3 }, { 1996, 10, -4 }, { 2374, 10, -4 }, { -4405, 10, -4 }, { 9521, 10, -4 }, { -4036, 10, -4 }, { 9887, 10, -4 }, { 3109, 10, -4 }, { -17759, 10, -4 }, { 11073, 10, -4 }, { -11948, 10, -4 }, { 6845, 10, -4 }, { -21895, 10, -4 }, { -6925, 10, -4 }, { 1655, 10, -4 }, { 12591, 10, -4 }, { -22226, 10, -4 }, { -10723, 10, -4 }, { -25899, 10, -4 }, { -22995, 10, -4 }, { -10399, 10, -4 }, { 18301, 10, -4 }, { 5619, 10, -4 }, { 20105, 10, -4 }, { -21422, 10, -4 }, { 24667, 10, -4 }, { -14592, 10, -4 }, { 3345, 10, -3 }, { -5585, 10, -4 }, { 184, 10, -2 }, { -23596, 10, -4 }, { -13634, 10, -4 }, { 10912, 10, -4 }, { -9787, 10, -4 }, { 14777, 10, -4 }, { 15581, 10, -4 }, { -25846, 10, -4 }, { -10973, 10, -4 }, { -22453, 10, -4 }, { 10345, 10, -4 }, { 6823, 10, -4 }, { 217, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031768B300000001" }, { 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 { 995618, 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 { 50752, 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 { "10622 236 18260547831176270437", "10815517 723 18272640277850389318", "10939801 23 18340206418691969468", "12107698 1 18334295379260384987", "12166972 35 17313105267244358366", "12422481 6 18201996608352049758", "128238 76 18335981987728118276", "13560911 43 18040996284247903048", "14068700 675 18408041809952382824", "14117953 113 18340202999581212085", "14395042 24 18341626897932258833", "14429380 30 18260270754277154442", "14705955 166 16558480682063999401", "15001296 14 18195250146690210885", "15927050 60 17477209791461845621", "17349148 13 17604152532399632090", "17686467 74 18335693967347901712", "19841028 212 18189899889182621267", "20028762 73 18409732854804802258", "20764821 26 16394927622825547645", "20775530 9 18337096951841272553", "208703 8 18261109681665342011", "21796203 349 18047507583454537105", "25019877 29 17060620027492848111", "339767 52 18338229375945862853", "439807 62 17894634777469569083", "4461854 278 18201730590610015302", "463206 1 18267311017883150397", "469060 322 18262529078130786592", "613672 6 18340480058989001845", "9896288 288 18125724487006992889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62984, 10, -2 }, { 1583, 10, -2 }, { 476, 10, -2 }, { 176, 10, -2 }, { 31, 10, -2 }, { 357, 10, -2 }, { -15, 10, -2 }, { -1338, 10, -2 }, { -766, 10, -2 }, { 288, 10, -2 }, { 148, 10, -2 }, { -147, 10, -2 }, { -57, 10, -2 }, { -138, 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 { 1310072, 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 { 3624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 159, 60, 84, 23, 10, 130, 137, 4, 135, 161, 6, 129, 115, 151, 74, 94, 117, 27, 118, 52, 15, 116, 160, 104, 127, 70, 156, 55, 121, 8, 155, 77, 122, 105, 21, 5, 26, 132, 120, 71, 7, 41, 76, 66, 97, 11, 75, 149, 22, 112, 154, 63, 95, 110, 72, 158, 51, 67, 109, 123, 108, 14, 111, 35, 141, 128, 140, 102, 82, 64, 146, 47, 134, 98, 100, 20, 34, 32, 17, 44, 96, 69, 89, 3, 114, 48, 107, 68, 88, 113, 73, 18, 81, 78, 126, 83, 125, 101, 45, 59, 43, 31, 53, 54, 42, 16, 91, 49, 124, 131, 144, 61, 150, 148, 58, 119, 86, 30, 90, 62, 87, 56, 142, 143, 138, 28, 145, 50, 57, 12, 103, 133, 29, 25, 92, 39, 33, 99, 13, 79, 2, 153, 37, 147, 36, 38, 157, 85, 93, 24, 80, 19, 106, 46, 152, 65, 9, 136, 139 } } } } }, 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 { "41", "1 -0.08", "10 0.5", "11 0.3", "12 -0.14", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.24", "22 0.05", "23 -0.11", "24 0.33", "25 0.05", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "32 0.28", "33 0.45", "4 -0.36", "47 0.37", "48 0.15", "49 0.15", "5 -0.96", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.73", "7 -0.57", "8 0.65", "9 0.5" } }, { 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 { 12, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 1 7 22 23 24 rings", "6 12 15 16 18 19 20 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 32, 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 2 } } }