PC-Compounds ::= { { id { id cid 56377198 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 15, 16, 8, 11, 13, 12, 16, 41, 15, 18, 43, 8, 9, 12, 26, 27, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 15, 37, 38, 39, 40, 17, 19, 20, 42, 21, 22, 44, 45, 46, 47, 48, 49, 23, 24, 50, 25, 51, 25, 52, 53 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 14, bottom 15, 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 }, conformers { { x { { 33597, 10, -4 }, { 5444, 10, -4 }, { -29407, 10, -4 }, { -17303, 10, -4 }, { -17888, 10, -4 }, { 1568, 10, -3 }, { -29704, 10, -4 }, { -16515, 10, -4 }, { -41445, 10, -4 }, { -41628, 10, -4 }, { -28101, 10, -4 }, { -28857, 10, -4 }, { -4506, 10, -4 }, { -5342, 10, -4 }, { 6031, 10, -4 }, { -19012, 10, -4 }, { -5852, 10, -4 }, { 26938, 10, -4 }, { 4889, 10, -4 }, { -7631, 10, -4 }, { 35826, 10, -4 }, { 29038, 10, -4 }, { 46812, 10, -4 }, { 40024, 10, -4 }, { 48912, 10, -4 }, { -31413, 10, -4 }, { -87, 10, -2 }, { -14006, 10, -4 }, { -50927, 10, -4 }, { -40614, 10, -4 }, { -49455, 10, -4 }, { -44192, 10, -4 }, { -26215, 10, -4 }, { -29159, 10, -4 }, { -27292, 10, -4 }, { -38164, 10, -4 }, { -2063, 10, -4 }, { -10101, 10, -4 }, { 4741, 10, -4 }, { -10665, 10, -4 }, { -9036, 10, -4 }, { -2743, 10, -4 }, { 14776, 10, -4 }, { 7479, 10, -4 }, { 14094, 10, -4 }, { 1543, 10, -4 }, { -1526, 10, -3 }, { 1724, 10, -4 }, { -10763, 10, -4 }, { 22701, 10, -4 }, { 5383, 10, -3 }, { 41667, 10, -4 }, { 57463, 10, -4 } }, y { { 15425, 10, -4 }, { 1186, 10, -3 }, { -3335, 10, -3 }, { 20486, 10, -4 }, { -19682, 10, -4 }, { 15566, 10, -4 }, { 841, 10, -4 }, { 8753, 10, -4 }, { 9899, 10, -4 }, { 22424, 10, -4 }, { 29541, 10, -4 }, { -11194, 10, -4 }, { 2757, 10, -3 }, { 39366, 10, -4 }, { 17428, 10, -4 }, { -30256, 10, -4 }, { -37735, 10, -4 }, { 7002, 10, -4 }, { -28161, 10, -4 }, { -49423, 10, -4 }, { 6118, 10, -4 }, { -674, 10, -4 }, { -2444, 10, -4 }, { -9236, 10, -4 }, { -10122, 10, -4 }, { -282, 10, -3 }, { 1893, 10, -4 }, { 11786, 10, -4 }, { 4508, 10, -4 }, { 12828, 10, -4 }, { 29236, 10, -4 }, { 19677, 10, -4 }, { 3359, 10, -3 }, { 38019, 10, -4 }, { -7994, 10, -4 }, { -16967, 10, -4 }, { 31489, 10, -4 }, { 36621, 10, -4 }, { 42896, 10, -4 }, { 4791, 10, -3 }, { -18093, 10, -4 }, { -41724, 10, -4 }, { 20855, 10, -4 }, { -20595, 10, -4 }, { -33575, 10, -4 }, { -22899, 10, -4 }, { -56383, 10, -4 }, { -55, 10, -1 }, { -45969, 10, -4 }, { -635, 10, -4 }, { -3256, 10, -4 }, { -15228, 10, -4 }, { -16793, 10, -4 } }, z { { -25841, 10, -4 }, { 19616, 10, -4 }, { 4261, 10, -4 }, { 4046, 10, -4 }, { -10545, 10, -4 }, { -1181, 10, -4 }, { -4709, 10, -4 }, { -4784, 10, -4 }, { -8584, 10, -4 }, { 113, 10, -4 }, { -1, 10, -2 }, { -14078, 10, -4 }, { 43, 10, -2 }, { 13918, 10, -4 }, { 8688, 10, -4 }, { -1523, 10, -4 }, { 545, 10, -4 }, { -744, 10, -4 }, { 5671, 10, -4 }, { 10207, 10, -4 }, { -11458, 10, -4 }, { 10711, 10, -4 }, { -10717, 10, -4 }, { 11452, 10, -4 }, { 738, 10, -4 }, { 552, 10, -3 }, { -1406, 10, -4 }, { -15044, 10, -4 }, { -7493, 10, -4 }, { -19128, 10, -4 }, { -3416, 10, -4 }, { 10425, 10, -4 }, { -10131, 10, -4 }, { 6737, 10, -4 }, { -24439, 10, -4 }, { -13718, 10, -4 }, { -566, 10, -3 }, { 23408, 10, -4 }, { 16397, 10, -4 }, { 9619, 10, -4 }, { -15255, 10, -4 }, { -9191, 10, -4 }, { -9825, 10, -4 }, { -1797, 10, -4 }, { 8104, 10, -4 }, { 14682, 10, -4 }, { 6551, 10, -4 }, { 11346, 10, -4 }, { 20123, 10, -4 }, { 1945, 10, -3 }, { -18979, 10, -4 }, { 20362, 10, -4 }, { 1315, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035C3F6E00000001" }, { 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 { 506845, 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 { 40595, 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 { "12156800 1 15260237811771277997", "12363563 72 17917704764170444020", "12553582 1 18342741857296394004", "12712778 12 18265872788102548122", "12788726 201 18264502856190064542", "13726171 33 17983328033543683332", "13941206 138 18263653861467535470", "14117953 113 15315191059250893388", "14251740 79 18129107732004903966", "14251757 5 18265626540162703782", "14289585 56 17315925360625807166", "14363568 33 16749332063140043514", "14932701 244 17471331759782813940", "15322534 239 18267591191343151438", "16719943 64 18338510838143478418", "16752209 62 18340481166953303040", "167882 2 17472693629530115229", "17859628 97 18338793408441733833", "18785283 64 16540756287904715609", "19591789 44 18411694388122653771", "20600515 1 18271509953779312168", "20775438 99 16760242457030690903", "21792965 302 17473574785014898188", "3298306 158 18267294340620183269", "338550 245 18193557757777024774", "3737641 26 17616268304075666567", "5282940 2 17906733596619906371", "5309563 4 17186155916668453311", "57091435 65 17834956365262412267", "574716 61 17676774253138473012", "6287921 2 17548689686665490139", "9709674 26 18128242579156672837" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48968, 10, -2 }, { 832, 10, -2 }, { 568, 10, -2 }, { 159, 10, -2 }, { 536, 10, -2 }, { 603, 10, -2 }, { 45, 10, -2 }, { -193, 10, -2 }, { 261, 10, -2 }, { -469, 10, -2 }, { -204, 10, -2 }, { 119, 10, -2 }, { -69, 10, -2 }, { -122, 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 { 992827, 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 { 2845, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 115, 128, 48, 14, 33, 38, 19, 15, 73, 79, 82, 41, 66, 17, 13, 51, 89, 107, 88, 123, 49, 113, 133, 121, 122, 32, 75, 5, 114, 108, 81, 36, 112, 21, 64, 42, 58, 130, 46, 109, 85, 59, 98, 16, 65, 90, 72, 71, 110, 96, 117, 39, 80, 118, 23, 52, 55, 103, 20, 91, 26, 7, 93, 70, 134, 94, 74, 10, 50, 97, 132, 100, 35, 127, 95, 135, 77, 24, 131, 126, 31, 120, 25, 22, 83, 92, 102, 78, 53, 86, 56, 84, 60, 61, 105, 47, 69, 99, 45, 63, 12, 37, 125, 106, 11, 28, 119, 101, 4, 111, 34, 44, 43, 9, 124, 62, 104, 87, 29, 3, 57, 116, 68, 67, 129, 54, 76, 6, 18, 27, 8, 30, 2 } } } } }, 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 { "25", "1 -0.18", "11 0.27", "12 0.3", "13 0.33", "15 0.57", "16 0.57", "17 0.06", "18 0.12", "2 -0.57", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "4 -0.81", "41 0.37", "43 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.55", "8 0.27" } }, { 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 { 92, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "3 17 19 20 hydrophobe", "6 18 21 22 23 24 25 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 6 } } }