PC-Compounds ::= { { id { id cid 54664395 }, 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 { o, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 14, 52, 16, 18, 27, 34, 9, 11, 15, 12, 13, 18, 16, 22, 23, 9, 10, 12, 36, 13, 37, 11, 14, 38, 16, 39, 40, 41, 17, 42, 43, 19, 44, 45, 21, 46, 20, 27, 28, 21, 29, 47, 24, 48, 49, 25, 50, 51, 26, 53, 54, 26, 55, 56, 57, 58, 30, 31, 59, 33, 60, 32, 61, 32, 62, 63, 35, 64, 65, 66, 67, 68, 69, 70 }, order { single, 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, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 14, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 16, bottom 10, below 39, parity counterclockwise, type tetrahedral }, planar { left 29, ltop 20, lbottom 60, right 33, rtop 35, rbottom 64, parity same, type planar } }, 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 { { 248, 10, -3 }, { -14638, 10, -4 }, { 48314, 10, -4 }, { -63, 10, -4 }, { -2238, 10, -4 }, { 29816, 10, -4 }, { -31586, 10, -4 }, { 9407, 10, -4 }, { 1007, 10, -3 }, { -1088, 10, -4 }, { -10939, 10, -4 }, { 23487, 10, -4 }, { 22537, 10, -4 }, { -743, 10, -3 }, { -8819, 10, -4 }, { -1915, 10, -3 }, { 26686, 10, -4 }, { 41779, 10, -4 }, { -18274, 10, -4 }, { 46481, 10, -4 }, { 38997, 10, -4 }, { -37027, 10, -4 }, { -40155, 10, -4 }, { -50861, 10, -4 }, { -54034, 10, -4 }, { -60252, 10, -4 }, { -13443, 10, -4 }, { -32004, 10, -4 }, { 58757, 10, -4 }, { -2234, 10, -3 }, { -40903, 10, -4 }, { -36072, 10, -4 }, { 69198, 10, -4 }, { 399, 10, -3 }, { 69314, 10, -4 }, { 607, 10, -3 }, { 11271, 10, -4 }, { 3495, 10, -4 }, { -16931, 10, -4 }, { 29194, 10, -4 }, { 24007, 10, -4 }, { -15198, 10, -4 }, { -11581, 10, -4 }, { -1362, 10, -4 }, { -13901, 10, -4 }, { 21307, 10, -4 }, { 41822, 10, -4 }, { -37844, 10, -4 }, { -3079, 10, -3 }, { -35682, 10, -4 }, { -40821, 10, -4 }, { -1794, 10, -4 }, { -49976, 10, -4 }, { -55136, 10, -4 }, { -60523, 10, -4 }, { -53405, 10, -4 }, { -69808, 10, -4 }, { -62396, 10, -4 }, { -35906, 10, -4 }, { 59494, 10, -4 }, { -19329, 10, -4 }, { -51601, 10, -4 }, { -43014, 10, -4 }, { 78136, 10, -4 }, { 14924, 10, -4 }, { 29, 10, -3 }, { 126, 10, -3 }, { 62558, 10, -4 }, { 79379, 10, -4 }, { 67024, 10, -4 } }, y { { -45332, 10, -4 }, { 1932, 10, -4 }, { -22218, 10, -4 }, { 31822, 10, -4 }, { 308, 10, -4 }, { -12527, 10, -4 }, { -12741, 10, -4 }, { -20431, 10, -4 }, { -5197, 10, -4 }, { -22014, 10, -4 }, { -10938, 10, -4 }, { -2473, 10, -3 }, { -1339, 10, -4 }, { -3586, 10, -3 }, { 9832, 10, -4 }, { -6626, 10, -4 }, { 10856, 10, -4 }, { -12215, 10, -4 }, { 18853, 10, -4 }, { 1576, 10, -4 }, { 12201, 10, -4 }, { -23261, 10, -4 }, { -907, 10, -3 }, { -1939, 10, -3 }, { -4918, 10, -4 }, { -15677, 10, -4 }, { 29423, 10, -4 }, { 16546, 10, -4 }, { 3069, 10, -4 }, { 37687, 10, -4 }, { 24811, 10, -4 }, { 35382, 10, -4 }, { 10119, 10, -4 }, { 42839, 10, -4 }, { 17226, 10, -4 }, { -25598, 10, -4 }, { -314, 10, -3 }, { -20121, 10, -4 }, { -13665, 10, -4 }, { -28067, 10, -4 }, { -32532, 10, -4 }, { -36474, 10, -4 }, { -38644, 10, -4 }, { 16335, 10, -4 }, { 4821, 10, -4 }, { 19825, 10, -4 }, { 22332, 10, -4 }, { -32333, 10, -4 }, { -25703, 10, -4 }, { -939, 10, -4 }, { -17817, 10, -4 }, { -54065, 10, -4 }, { -10869, 10, -4 }, { -27693, 10, -4 }, { -3045, 10, -4 }, { 4429, 10, -4 }, { -12126, 10, -4 }, { -246, 10, -2 }, { 8414, 10, -4 }, { -2207, 10, -4 }, { 4608, 10, -3 }, { 23124, 10, -4 }, { 41829, 10, -4 }, { 10777, 10, -4 }, { 4328, 10, -3 }, { 52352, 10, -4 }, { 41343, 10, -4 }, { 12994, 10, -4 }, { 16559, 10, -4 }, { 27835, 10, -4 } }, z { { -2053, 10, -4 }, { -14177, 10, -4 }, { -5955, 10, -4 }, { 1841, 10, -4 }, { 9092, 10, -4 }, { 3984, 10, -4 }, { -8076, 10, -4 }, { 12739, 10, -4 }, { 14964, 10, -4 }, { 1727, 10, -4 }, { 5368, 10, -4 }, { 8849, 10, -4 }, { 7443, 10, -4 }, { 152, 10, -3 }, { 17967, 10, -4 }, { -6522, 10, -4 }, { 3855, 10, -4 }, { -3038, 10, -4 }, { 10489, 10, -4 }, { -7038, 10, -4 }, { -3551, 10, -4 }, { 604, 10, -4 }, { -1937, 10, -3 }, { 5787, 10, -4 }, { -14566, 10, -4 }, { -5679, 10, -4 }, { 2778, 10, -4 }, { 11339, 10, -4 }, { -14433, 10, -4 }, { -4084, 10, -4 }, { 4478, 10, -4 }, { -3234, 10, -4 }, { -996, 10, -3 }, { -6261, 10, -4 }, { 3173, 10, -4 }, { 2183, 10, -3 }, { 25679, 10, -4 }, { -8094, 10, -4 }, { 1408, 10, -3 }, { 17592, 10, -4 }, { 1214, 10, -4 }, { -6117, 10, -4 }, { 11255, 10, -4 }, { 22758, 10, -4 }, { 26317, 10, -4 }, { 6559, 10, -4 }, { -6276, 10, -4 }, { -5504, 10, -4 }, { 9144, 10, -4 }, { -25175, 10, -4 }, { -25947, 10, -4 }, { -215, 10, -3 }, { 12625, 10, -4 }, { 11517, 10, -4 }, { -23194, 10, -4 }, { -8962, 10, -4 }, { -1665, 10, -4 }, { -11688, 10, -4 }, { 1739, 10, -3 }, { -23897, 10, -4 }, { -10257, 10, -4 }, { 5261, 10, -4 }, { -8546, 10, -4 }, { -16099, 10, -4 }, { -5863, 10, -4 }, { -2289, 10, -4 }, { -16762, 10, -4 }, { 10652, 10, -4 }, { 7456, 10, -4 }, { 1779, 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 "03421CCB00000001" }, { 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 { 1059476, 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 { 61367, 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 { "10190108 129 18339938086373032091", "10190206 1 18408609175485144540", "10670039 82 18410012130889586996", "10871710 139 18410576158727000685", "1100329 8 18049156971360564883", "11513181 2 18268158565323345430", "11578080 2 15287050425402329317", "12107698 1 18131069380944838772", "12788726 201 18411695487085843803", "13140716 1 18268976601536216531", "13911987 19 18336254730683427935", "14955137 171 18265341792901318715", "15219462 58 16663478454463741185", "15276724 80 18343023302224008583", "15297060 5 18271813380301717577", "17980427 26 16880474762175617577", "19958102 18 18341906190506582326", "20642791 35 18266733765261365737", "20775438 99 16978110664789234951", "21049683 271 18188770682345899039", "21641784 216 18409167697253677645", "22122407 14 15140968391549594494", "22393880 68 18270688571970305878", "23227448 37 18267024951306870897", "23559900 14 18054504974865347704", "255183 451 17912075364154325495", "4098825 35 18272378516884070574", "469060 322 18334580161246271953", "508706 21 18339363067503850216", "563151 74 14924209552622094600", "6036956 94 17683259314854748940", "7237137 82 18202283580459468745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68186, 10, -2 }, { 1311, 10, -2 }, { 5, 10, 0 }, { 139, 10, -2 }, { 1372, 10, -2 }, { 183, 10, -2 }, { -8, 10, -2 }, { 46, 10, -2 }, { -535, 10, -2 }, { -322, 10, -2 }, { 0, 10, 0 }, { -43, 10, -2 }, { -5, 10, -2 }, { -94, 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 { 1472634, 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 { 3752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 33, 8, 21, 51, 34, 52, 32, 42, 12, 36, 17, 38, 50, 16, 31, 15, 20, 28, 30, 18, 6, 48, 13, 29, 41, 37, 2, 40, 44, 3, 43, 11, 7, 27, 35, 47, 39, 22, 49, 10, 19, 26, 45, 25, 23, 24, 9, 5, 4, 14 } } } } }, 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 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.28", "15 0.41", "16 0.57", "17 -0.15", "18 0.62", "19 -0.14", "2 -0.57", "20 0.01", "21 -0.15", "22 0.3", "23 0.3", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.29", "34 0.28", "35 0.14", "4 -0.36", "46 0.15", "47 0.15", "5 -0.81", "52 0.4", "59 0.15", "6 -0.47", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.66", "9 0.41" } }, { 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 5 cation", "5 5 8 9 10 11 rings", "5 6 8 9 12 13 rings", "6 19 27 28 30 31 32 rings", "6 6 13 17 18 20 21 rings", "6 7 22 23 24 25 26 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }