PC-Compounds ::= { { id { id cid 60515838 }, 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 }, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 27, 23, 31, 34, 32, 35, 11, 12, 15, 22, 23, 58, 25, 26, 10, 11, 13, 36, 10, 12, 14, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 16, 50, 51, 17, 18, 19, 52, 20, 53, 21, 54, 21, 55, 22, 56, 57, 24, 25, 59, 60, 27, 28, 61, 29, 30, 31, 62, 33, 63, 32, 33, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, single, single, 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 10, top 11, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 12, bottom 14, below 37, parity any, 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 }, conformers { { x { { -3456, 10, -4 }, { 46232, 10, -4 }, { -32759, 10, -4 }, { -55206, 10, -4 }, { 7462, 10, -4 }, { 35221, 10, -4 }, { 4408, 10, -4 }, { -8196, 10, -4 }, { -14001, 10, -4 }, { -15847, 10, -4 }, { 6436, 10, -4 }, { 915, 10, -4 }, { -15034, 10, -4 }, { -20536, 10, -4 }, { 21478, 10, -4 }, { 27151, 10, -4 }, { 21303, 10, -4 }, { 38263, 10, -4 }, { 26567, 10, -4 }, { 43526, 10, -4 }, { 37678, 10, -4 }, { 43303, 10, -4 }, { 37514, 10, -4 }, { 27684, 10, -4 }, { 14862, 10, -4 }, { -5767, 10, -4 }, { 12484, 10, -4 }, { -18507, 10, -4 }, { -19552, 10, -4 }, { -29771, 10, -4 }, { -31862, 10, -4 }, { -43127, 10, -4 }, { -42081, 10, -4 }, { -30572, 10, -4 }, { -66215, 10, -4 }, { -8252, 10, -4 }, { -19027, 10, -4 }, { -26507, 10, -4 }, { -12153, 10, -4 }, { 11498, 10, -4 }, { 11408, 10, -4 }, { 1695, 10, -4 }, { 5952, 10, -4 }, { -9801, 10, -4 }, { -25372, 10, -4 }, { -15223, 10, -4 }, { -19538, 10, -4 }, { -31219, 10, -4 }, { -1594, 10, -3 }, { 27565, 10, -4 }, { 22428, 10, -4 }, { 1267, 10, -3 }, { 42913, 10, -4 }, { 21924, 10, -4 }, { 52174, 10, -4 }, { 43697, 10, -4 }, { 53575, 10, -4 }, { 2757, 10, -3 }, { 32635, 10, -4 }, { 25431, 10, -4 }, { 19108, 10, -4 }, { -10858, 10, -4 }, { -29692, 10, -4 }, { -50412, 10, -4 }, { -31678, 10, -4 }, { -20447, 10, -4 }, { -37944, 10, -4 }, { -74995, 10, -4 }, { -64707, 10, -4 }, { -68462, 10, -4 } }, y { { 28983, 10, -4 }, { 26024, 10, -4 }, { 11128, 10, -4 }, { 114, 10, -2 }, { -3781, 10, -3 }, { 2408, 10, -3 }, { 32431, 10, -4 }, { -30845, 10, -4 }, { -50084, 10, -4 }, { -44055, 10, -4 }, { -32603, 10, -4 }, { -50927, 10, -4 }, { -19379, 10, -4 }, { -63878, 10, -4 }, { -3872, 10, -3 }, { -2525, 10, -3 }, { -17721, 10, -4 }, { -20305, 10, -4 }, { -5246, 10, -4 }, { -7828, 10, -4 }, { -3, 10, -2 }, { 13036, 10, -4 }, { 29564, 10, -4 }, { 40755, 10, -4 }, { 35976, 10, -4 }, { 28587, 10, -4 }, { 34774, 10, -4 }, { 24145, 10, -4 }, { 1972, 10, -3 }, { 2428, 10, -3 }, { 1543, 10, -3 }, { 15564, 10, -4 }, { 19988, 10, -4 }, { -2769, 10, -4 }, { 11855, 10, -4 }, { -28198, 10, -4 }, { -4363, 10, -3 }, { -42562, 10, -4 }, { -51161, 10, -4 }, { -39347, 10, -4 }, { -22862, 10, -4 }, { -54521, 10, -4 }, { -58316, 10, -4 }, { -9933, 10, -4 }, { -1815, 10, -3 }, { -20988, 10, -4 }, { -68061, 10, -4 }, { -63248, 10, -4 }, { -7089, 10, -3 }, { -43723, 10, -4 }, { -44897, 10, -4 }, { -2146, 10, -3 }, { -26054, 10, -4 }, { 528, 10, -4 }, { -4092, 10, -4 }, { 14165, 10, -4 }, { 1412, 10, -3 }, { 27472, 10, -4 }, { 47935, 10, -4 }, { 46223, 10, -4 }, { 36938, 10, -4 }, { 1952, 10, -3 }, { 27849, 10, -4 }, { 20418, 10, -4 }, { -4643, 10, -4 }, { -5624, 10, -4 }, { -8802, 10, -4 }, { 8183, 10, -4 }, { 5145, 10, -4 }, { 22115, 10, -4 } }, z { { -26345, 10, -4 }, { -9025, 10, -4 }, { 26838, 10, -4 }, { 10445, 10, -4 }, { -1517, 10, -4 }, { 11294, 10, -4 }, { -1963, 10, -4 }, { -19636, 10, -4 }, { -4024, 10, -4 }, { -18017, 10, -4 }, { -15226, 10, -4 }, { -376, 10, -4 }, { -12116, 10, -4 }, { -3219, 10, -4 }, { 2573, 10, -4 }, { 6184, 10, -4 }, { 16366, 10, -4 }, { -645, 10, -4 }, { 1972, 10, -3 }, { 2708, 10, -4 }, { 12891, 10, -4 }, { 16489, 10, -4 }, { -113, 10, -3 }, { -3981, 10, -4 }, { -10266, 10, -4 }, { -9346, 10, -4 }, { -23798, 10, -4 }, { -4205, 10, -4 }, { 8981, 10, -4 }, { -12431, 10, -4 }, { 13943, 10, -4 }, { 5718, 10, -4 }, { -7469, 10, -4 }, { 29197, 10, -4 }, { 1387, 10, -4 }, { -3029, 10, -3 }, { 3299, 10, -4 }, { -20123, 10, -4 }, { -25534, 10, -4 }, { -22271, 10, -4 }, { -16059, 10, -4 }, { 9965, 10, -4 }, { -6757, 10, -4 }, { -13966, 10, -4 }, { -15516, 10, -4 }, { -1294, 10, -4 }, { 6852, 10, -4 }, { -5543, 10, -4 }, { -10267, 10, -4 }, { -5078, 10, -4 }, { 11615, 10, -4 }, { 21808, 10, -4 }, { -8607, 10, -4 }, { 27672, 10, -4 }, { -2709, 10, -4 }, { 27384, 10, -4 }, { 12811, 10, -4 }, { 17052, 10, -4 }, { -10635, 10, -4 }, { 5258, 10, -4 }, { -3206, 10, -3 }, { 15519, 10, -4 }, { -22685, 10, -4 }, { -144, 10, -2 }, { 39912, 10, -4 }, { 26167, 10, -4 }, { 23805, 10, -4 }, { 6803, 10, -4 }, { -7139, 10, -4 }, { -1722, 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 "039B65FE00000001" }, { 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 { 913821, 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 { "10190206 1 16602117352572381252", "10439779 11 15025259468524542336", "10581848 31 17765119025036508047", "10838868 158 16967455885772435682", "12156800 1 16982128224131030875", "12202916 173 16674105152905405424", "12786520 15 16833494722201651051", "12788726 201 17403458967045093436", "13383661 66 17197708005101822214", "1361 2 18267005207500570869", "14114206 34 16243252162474344493", "14725015 67 15312929364249925900", "15264996 142 18334861670503957466", "15264996 163 17686906433166479285", "15264996 74 18055910137197022030", "15351339 4 17110136765023890171", "15399243 27 17613718116232288691", "161222 10 18192440886023632684", "19315092 285 15179719360120628244", "20501277 246 17760406247574443187", "20737093 15 18121747705049602095", "20764821 26 18195221361946006878", "4015057 19 16537897562193376949", "404807 14 17115228063044972929", "463206 1 16750708660445702606", "469060 322 17906979960513026103", "50150288 127 17559676337599385853", "508180 173 15668733221205255408", "5309563 4 18050285864880913116", "54324442 115 15745569623437173359", "66674814 147 17760316232895148157", "86090 222 18199478662109931878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69158, 10, -2 }, { 951, 10, -2 }, { 923, 10, -2 }, { 239, 10, -2 }, { 1002, 10, -2 }, { 998, 10, -2 }, { 39, 10, -2 }, { -282, 10, -2 }, { 474, 10, -2 }, { -607, 10, -2 }, { -507, 10, -2 }, { 114, 10, -2 }, { -5, 10, -1 }, { 99, 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 { 1451607, 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 { 3943, 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, 85, 101, 29, 87, 25, 125, 19, 52, 47, 3, 76, 98, 129, 112, 10, 96, 123, 82, 15, 39, 18, 35, 23, 138, 9, 93, 17, 72, 67, 116, 54, 32, 133, 103, 22, 5, 91, 89, 114, 44, 4, 134, 68, 59, 51, 45, 108, 83, 117, 2, 16, 30, 14, 7, 119, 75, 102, 65, 136, 28, 53, 130, 78, 33, 79, 48, 69, 24, 137, 38, 77, 55, 128, 6, 121, 63, 94, 132, 42, 73, 66, 109, 110, 34, 86, 122, 105, 36, 43, 84, 27, 113, 118, 8, 90, 97, 50, 56, 104, 81, 95, 41, 62, 26, 70, 126, 20, 37, 40, 111, 88, 11, 80, 92, 120, 60, 74, 31, 100, 127, 49, 61, 64, 12, 99, 131, 135, 115, 107, 57, 58, 46, 124, 106, 21, 71, 13 } } } } }, 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 { "39", "1 -0.08", "11 0.27", "12 0.27", "15 0.41", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 0.44", "23 0.57", "24 0.24", "25 0.05", "26 0.33", "27 -0.11", "28 0.05", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.08", "33 -0.15", "34 0.28", "35 0.28", "4 -0.36", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "58 0.37", "6 -0.73", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.57" } }, { 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 { 112, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 25 26 27 rings", "6 16 17 18 19 20 21 rings", "6 28 29 30 31 32 33 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }