PC-Compound ::= { id { id cid 54693371 }, 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 }, element { s, s, s, s, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 17, 18, 18, 20, 20, 20, 21, 21, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 14, 16, 16, 20, 22, 27, 26, 27, 17, 40, 19, 23, 13, 19, 28, 23, 26, 39, 11, 26, 27, 25, 14, 15, 17, 16, 25, 18, 19, 29, 23, 30, 31, 22, 24, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, triple, double, single, single, double, single, double, single, single, 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 }, conformers { { x { { -28293, 10, -4 }, { -29944, 10, -4 }, { 49652, 10, -4 }, { 23839, 10, -4 }, { -2648, 10, -3 }, { -24743, 10, -4 }, { -541, 10, -4 }, { -2632, 10, -3 }, { 4745, 10, -4 }, { 23365, 10, -4 }, { 34747, 10, -4 }, { -28363, 10, -4 }, { -27161, 10, -4 }, { -27185, 10, -4 }, { -2805, 10, -3 }, { -28738, 10, -4 }, { -26377, 10, -4 }, { -25562, 10, -4 }, { -255, 10, -2 }, { -1495, 10, -3 }, { 71466, 10, -4 }, { 59079, 10, -4 }, { -2826, 10, -4 }, { 79419, 10, -4 }, { -28222, 10, -4 }, { 16765, 10, -4 }, { 36177, 10, -4 }, { -26317, 10, -4 }, { -24919, 10, -4 }, { -15377, 10, -4 }, { -144, 10, -2 }, { 77942, 10, -4 }, { 68601, 10, -4 }, { 5263, 10, -3 }, { 62001, 10, -4 }, { 7339, 10, -3 }, { 82766, 10, -4 }, { 8827, 10, -3 }, { 1608, 10, -4 }, { -25869, 10, -4 } }, y { { 5084, 10, -4 }, { 3083, 10, -3 }, { -8358, 10, -4 }, { 5698, 10, -4 }, { -22779, 10, -4 }, { -43235, 10, -4 }, { 34037, 10, -4 }, { -20246, 10, -4 }, { 2222, 10, -3 }, { 15929, 10, -4 }, { 8071, 10, -4 }, { 12044, 10, -4 }, { -8886, 10, -4 }, { -10152, 10, -4 }, { 4579, 10, -4 }, { 13272, 10, -4 }, { -22691, 10, -4 }, { -33728, 10, -4 }, { -32917, 10, -4 }, { 36062, 10, -4 }, { -16954, 10, -4 }, { -8133, 10, -4 }, { 30688, 10, -4 }, { -16895, 10, -4 }, { 8702, 10, -4 }, { 15578, 10, -4 }, { 2181, 10, -4 }, { -19123, 10, -4 }, { -43631, 10, -4 }, { 32845, 10, -4 }, { 46994, 10, -4 }, { -13429, 10, -4 }, { -27282, 10, -4 }, { -11717, 10, -4 }, { 2183, 10, -4 }, { -20683, 10, -4 }, { -6777, 10, -4 }, { -23262, 10, -4 }, { 20315, 10, -4 }, { -32032, 10, -4 } }, z { { 16443, 10, -4 }, { 807, 10, -4 }, { 11143, 10, -4 }, { 19074, 10, -4 }, { 29113, 10, -4 }, { -13896, 10, -4 }, { -9207, 10, -4 }, { -12845, 10, -4 }, { 10397, 10, -4 }, { -4412, 10, -4 }, { -3991, 10, -4 }, { -34119, 10, -4 }, { -4921, 10, -4 }, { 8818, 10, -4 }, { -9293, 10, -4 }, { 1381, 10, -4 }, { 15381, 10, -4 }, { 7763, 10, -4 }, { -7247, 10, -4 }, { 9688, 10, -4 }, { -3342, 10, -4 }, { -4458, 10, -4 }, { 239, 10, -3 }, { -16316, 10, -4 }, { -23006, 10, -4 }, { 6967, 10, -4 }, { 7689, 10, -4 }, { -22934, 10, -4 }, { 12145, 10, -4 }, { 20128, 10, -4 }, { 9629, 10, -4 }, { 4777, 10, -4 }, { -1017, 10, -4 }, { -12554, 10, -4 }, { -6696, 10, -4 }, { -24632, 10, -4 }, { -18821, 10, -4 }, { -15362, 10, -4 }, { 1988, 10, -3 }, { 32057, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03428DFB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 379295, 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 { 55892, 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 { "10764073 3 18115326539847294115", "10928967 22 18266746955565575674", "11315621 246 18335990758072390580", "12655364 131 13541064439438200764", "12717326 25 16770444443604178790", "14114206 34 17749095708391717786", "14251757 5 18337954481080452848", "14279260 333 17968098561260405754", "14659021 117 18269249362030058304", "15119646 57 14056991689999936254", "17809404 112 17981012478907765568", "18927931 339 18342182129127516524", "20775530 9 18188483708935479530", "23466295 7 18410018757660245161", "3383291 50 18343579616980692491", "395649 100 18408608029652432118", "404807 14 18197777915523372695", "445580 160 18270412577498887678", "484985 159 18412543184944514095", "508706 21 18130223762145602526", "56633871 153 18128262375072708803", "58260988 521 18188507774602980065", "58260988 647 17984120824999033967", "70251023 43 17905881827527963027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52853, 10, -2 }, { 1294, 10, -2 }, { 494, 10, -2 }, { 231, 10, -2 }, { 4001, 10, -2 }, { 154, 10, -2 }, { 73, 10, -2 }, { 809, 10, -2 }, { 438, 10, -2 }, { -604, 10, -2 }, { 1, 10, -1 }, { -18, 10, -1 }, { 51, 10, -2 }, { 147, 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 { 1068198, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 122, 127, 6, 43, 34, 27, 76, 69, 113, 48, 46, 31, 81, 125, 65, 111, 91, 90, 14, 40, 80, 24, 97, 61, 101, 109, 121, 11, 88, 95, 12, 77, 118, 120, 22, 44, 107, 115, 98, 112, 26, 102, 4, 126, 47, 70, 15, 99, 74, 23, 58, 114, 84, 123, 54, 110, 51, 1, 86, 8, 42, 71, 36, 78, 52, 64, 92, 117, 94, 2, 32, 116, 60, 21, 16, 75, 73, 63, 57, 85, 19, 25, 105, 96, 20, 10, 35, 49, 104, 119, 66, 33, 17, 79, 62, 103, 59, 28, 5, 93, 124, 7, 38, 37, 53, 108, 67, 82, 55, 18, 45, 87, 30, 100, 13, 72, 50, 29, 68, 9, 56, 39, 89, 83, 41, 106 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.08", "10 -0.34", "11 -0.34", "12 -0.56", "13 0.06", "14 -0.01", "15 0.02", "16 0.1", "17 0.12", "18 -0.14", "19 0.62", "2 -0.29", "20 0.29", "22 0.23", "23 0.57", "25 0.54", "26 0.44", "27 0.43", "28 0.37", "29 0.15", "3 -0.29", "39 0.37", "4 -0.08", "40 0.45", "5 -0.53", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 11 acceptor", "1 12 acceptor", "1 24 hydrophobe", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 13 14 15 16 rings", "5 4 10 11 26 27 rings", "6 8 13 14 17 18 19 rings" } } }, count { heavy-atom 27, 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 45 } }