PC-Compounds ::= { { id { id cid 67014797 }, 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 }, element { f, f, f, 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, 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, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 36, 36, 37, 37, 38 }, aid2 { 35, 35, 35, 23, 63, 6, 13, 17, 14, 14, 15, 20, 25, 46, 21, 25, 25, 34, 14, 16, 17, 15, 16, 21, 18, 39, 40, 19, 41, 42, 23, 43, 44, 24, 26, 22, 27, 45, 28, 31, 32, 47, 48, 29, 49, 30, 53, 50, 51, 52, 34, 54, 33, 35, 33, 55, 36, 56, 37, 57, 58, 59, 38, 60, 38, 61, 62 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 20, above 8, top 27, bottom 22, below 45, 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 }, conformers { { x { { 35453, 10, -4 }, { 33965, 10, -4 }, { 21513, 10, -4 }, { -84945, 10, -4 }, { -46687, 10, -4 }, { -42709, 10, -4 }, { -22553, 10, -4 }, { 37945, 10, -4 }, { 15184, 10, -4 }, { 28627, 10, -4 }, { -27572, 10, -4 }, { -7802, 10, -4 }, { -59303, 10, -4 }, { -30898, 10, -4 }, { -11261, 10, -4 }, { -16224, 10, -4 }, { -37948, 10, -4 }, { -71263, 10, -4 }, { -2382, 10, -4 }, { 37428, 10, -4 }, { 4639, 10, -4 }, { 31288, 10, -4 }, { -73821, 10, -4 }, { 7445, 10, -4 }, { 26699, 10, -4 }, { -3682, 10, -4 }, { 51414, 10, -4 }, { 5296, 10, -4 }, { 15974, 10, -4 }, { 4848, 10, -4 }, { 23648, 10, -4 }, { 3327, 10, -3 }, { 14674, 10, -4 }, { 1767, 10, -3 }, { 26495, 10, -4 }, { 1799, 10, -3 }, { 27611, 10, -4 }, { 19974, 10, -4 }, { -60765, 10, -4 }, { -58338, 10, -4 }, { -14128, 10, -4 }, { -39897, 10, -4 }, { -80246, 10, -4 }, { -69975, 10, -4 }, { 3124, 10, -3 }, { 46516, 10, -4 }, { -65202, 10, -4 }, { -76111, 10, -4 }, { 8518, 10, -4 }, { 55455, 10, -4 }, { 5126, 10, -3 }, { 58392, 10, -4 }, { -11295, 10, -4 }, { -3247, 10, -4 }, { 3837, 10, -4 }, { 22039, 10, -4 }, { 39322, 10, -4 }, { 21215, 10, -4 }, { 19161, 10, -4 }, { 12043, 10, -4 }, { 29188, 10, -4 }, { 15577, 10, -4 }, { -86385, 10, -4 } }, y { { -27043, 10, -4 }, { -48587, 10, -4 }, { -38415, 10, -4 }, { -2071, 10, -4 }, { 10271, 10, -4 }, { -2357, 10, -4 }, { -14043, 10, -4 }, { 11984, 10, -4 }, { 6293, 10, -4 }, { 466, 10, -3 }, { 8973, 10, -4 }, { 714, 10, -4 }, { 14968, 10, -4 }, { -328, 10, -3 }, { -11356, 10, -4 }, { 11876, 10, -4 }, { 17523, 10, -4 }, { 6356, 10, -4 }, { -22841, 10, -4 }, { 15296, 10, -4 }, { 1933, 10, -4 }, { 29002, 10, -4 }, { 6353, 10, -4 }, { -24518, 10, -4 }, { 741, 10, -3 }, { -3219, 10, -3 }, { 14151, 10, -4 }, { -1219, 10, -4 }, { -35544, 10, -4 }, { -43216, 10, -4 }, { 31721, 10, -4 }, { 38913, 10, -4 }, { -44894, 10, -4 }, { 351, 10, -4 }, { -37337, 10, -4 }, { 44352, 10, -4 }, { 51545, 10, -4 }, { 54265, 10, -4 }, { 25318, 10, -4 }, { 15064, 10, -4 }, { 21346, 10, -4 }, { 27778, 10, -4 }, { 10036, 10, -4 }, { -3978, 10, -4 }, { 7896, 10, -4 }, { 13191, 10, -4 }, { 2491, 10, -4 }, { 16447, 10, -4 }, { -17255, 10, -4 }, { 4061, 10, -4 }, { 16293, 10, -4 }, { 21191, 10, -4 }, { -31032, 10, -4 }, { -4708, 10, -4 }, { -50492, 10, -4 }, { 24088, 10, -4 }, { 37191, 10, -4 }, { -53549, 10, -4 }, { -1881, 10, -4 }, { 4647, 10, -3 }, { 59279, 10, -4 }, { 64103, 10, -4 }, { -1862, 10, -4 } }, z { { 17181, 10, -4 }, { 14656, 10, -4 }, { 29294, 10, -4 }, { -7743, 10, -4 }, { 8913, 10, -4 }, { 11534, 10, -4 }, { 4796, 10, -4 }, { -894, 10, -3 }, { -9253, 10, -4 }, { -29187, 10, -4 }, { -122, 10, -3 }, { -9057, 10, -4 }, { 14132, 10, -4 }, { 5318, 10, -4 }, { -2512, 10, -4 }, { -8643, 10, -4 }, { 1279, 10, -4 }, { 10015, 10, -4 }, { -3041, 10, -4 }, { 4956, 10, -4 }, { -16453, 10, -4 }, { 684, 10, -3 }, { -5012, 10, -4 }, { 6716, 10, -4 }, { -16145, 10, -4 }, { -13311, 10, -4 }, { 10981, 10, -4 }, { -29873, 10, -4 }, { 6203, 10, -4 }, { -13826, 10, -4 }, { 1819, 10, -3 }, { -2773, 10, -4 }, { -4068, 10, -4 }, { -35777, 10, -4 }, { 16623, 10, -4 }, { 19927, 10, -4 }, { -1036, 10, -4 }, { 10316, 10, -4 }, { 10842, 10, -4 }, { 2505, 10, -3 }, { -13421, 10, -4 }, { -1565, 10, -4 }, { 15133, 10, -4 }, { 13476, 10, -4 }, { 10218, 10, -4 }, { -14217, 10, -4 }, { -10536, 10, -4 }, { -8573, 10, -4 }, { 14748, 10, -4 }, { 9585, 10, -4 }, { 21724, 10, -4 }, { 6296, 10, -4 }, { -2099, 10, -3 }, { -3554, 10, -3 }, { -21825, 10, -4 }, { 25755, 10, -4 }, { -1163, 10, -3 }, { -4653, 10, -4 }, { -46287, 10, -4 }, { 28765, 10, -4 }, { -8497, 10, -4 }, { 11674, 10, -4 }, { -17357, 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 "03FE908D00000001" }, { 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 { 1057908, 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 { 61048, 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 { "10305334 12 18198610233045198592", "11331351 85 17401491442774968755", "11505856 67 17038114372849664029", "11578080 2 15830356847547388234", "12741549 16 17978773624267922907", "12788726 201 17331384880205940458", "131258 43 17624995828283625054", "14020679 6 18268710683638387800", "140371 6 17185879389614880549", "14725015 67 18273210906709918224", "14955137 171 18196097646812437926", "19304152 47 16401673096746090832", "20554085 129 18337121136743971197", "21049683 118 18198613535189519840", "376196 1 17915470608087880269", "5109719 28 18200051654425177609", "6036956 94 16972232748921409581" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72445, 10, -2 }, { 1211, 10, -2 }, { 752, 10, -2 }, { 253, 10, -2 }, { 3221, 10, -2 }, { 178, 10, -2 }, { -129, 10, -2 }, { -1038, 10, -2 }, { 303, 10, -2 }, { -1099, 10, -2 }, { 423, 10, -2 }, { -241, 10, -2 }, { 117, 10, -2 }, { -127, 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 { 1596241, 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 { 3915, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 18, 114, 17, 72, 50, 68, 60, 124, 20, 62, 116, 22, 35, 52, 73, 54, 55, 30, 56, 14, 29, 64, 92, 9, 44, 46, 8, 34, 40, 83, 94, 57, 88, 113, 53, 63, 91, 84, 87, 12, 33, 99, 74, 110, 38, 103, 67, 43, 41, 123, 7, 71, 26, 27, 86, 119, 31, 81, 120, 15, 45, 75, 107, 37, 85, 93, 97, 48, 101, 115, 80, 5, 90, 23, 111, 117, 16, 100, 96, 49, 11, 112, 104, 65, 3, 106, 126, 21, 76, 24, 78, 28, 36, 77, 25, 61, 105, 69, 95, 6, 13, 118, 58, 19, 122, 79, 70, 98, 10, 59, 102, 66, 121, 39, 125, 42, 51, 47, 4, 108, 109, 2, 82, 89 } } } } }, 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 { "48", "1 -0.34", "10 -0.62", "13 0.26", "14 0.54", "15 0.31", "16 -0.15", "17 -0.3", "2 -0.34", "20 0.51", "21 0.31", "22 -0.14", "23 0.28", "24 -0.15", "25 0.72", "26 -0.15", "28 -0.15", "29 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.16", "35 1.16", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.68", "41 0.15", "42 0.15", "46 0.4", "49 0.15", "5 0.31", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.71", "60 0.15", "61 0.15", "62 0.15", "63 0.4", "7 -0.57", "8 -0.87", "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 { 9, 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 { "12", "1 4 acceptor", "1 4 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "3 6 7 14 cation", "4 8 9 10 25 cation", "5 5 6 11 14 17 rings", "6 19 24 26 29 30 33 rings", "6 22 31 32 36 37 38 rings", "6 7 11 12 14 15 16 rings", "6 9 10 21 25 28 34 rings" } } }, count { heavy-atom 38, 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 3 } } }