PC-Compounds ::= { { id { id cid 70552703 }, 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 }, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 14, 17, 23, 58, 24, 59, 12, 21, 22, 10, 13, 35, 11, 20, 38, 9, 10, 14, 11, 17, 18, 19, 13, 31, 32, 33, 34, 15, 16, 23, 17, 24, 19, 36, 37, 25, 26, 39, 27, 40, 41, 28, 42, 43, 29, 30, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 30, 56, 57 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -5696, 10, -4 }, { 38683, 10, -4 }, { 774, 10, -3 }, { 53551, 10, -4 }, { -58004, 10, -4 }, { -2117, 10, -3 }, { 25477, 10, -4 }, { 3558, 10, -4 }, { 15157, 10, -4 }, { -8977, 10, -4 }, { 14222, 10, -4 }, { -44921, 10, -4 }, { -33893, 10, -4 }, { 4401, 10, -4 }, { 17689, 10, -4 }, { 29288, 10, -4 }, { 28446, 10, -4 }, { -9863, 10, -4 }, { 1711, 10, -4 }, { 24384, 10, -4 }, { -61983, 10, -4 }, { -6805, 10, -3 }, { 18624, 10, -4 }, { 41822, 10, -4 }, { 37093, 10, -4 }, { 219, 10, -2 }, { -75304, 10, -4 }, { -69728, 10, -4 }, { 31135, 10, -4 }, { 42709, 10, -4 }, { -43236, 10, -4 }, { -43924, 10, -4 }, { -3456, 10, -3 }, { -35173, 10, -4 }, { -20757, 10, -4 }, { -19279, 10, -4 }, { 132, 10, -4 }, { 34659, 10, -4 }, { 16383, 10, -4 }, { -62171, 10, -4 }, { -54736, 10, -4 }, { -7768, 10, -3 }, { -64942, 10, -4 }, { 36441, 10, -4 }, { 38796, 10, -4 }, { 459, 10, -2 }, { 21118, 10, -4 }, { 12749, 10, -4 }, { 3017, 10, -3 }, { -75559, 10, -4 }, { -83786, 10, -4 }, { -76898, 10, -4 }, { -60483, 10, -4 }, { -74148, 10, -4 }, { -76703, 10, -4 }, { 31944, 10, -4 }, { 52403, 10, -4 }, { -451, 10, -4 }, { 51922, 10, -4 } }, y { { -21761, 10, -4 }, { 7899, 10, -4 }, { -43453, 10, -4 }, { -12831, 10, -4 }, { 1395, 10, -4 }, { -103, 10, -3 }, { 30141, 10, -4 }, { -116, 10, -4 }, { 7636, 10, -4 }, { 6102, 10, -4 }, { 21604, 10, -4 }, { -5026, 10, -4 }, { 544, 10, -3 }, { -14863, 10, -4 }, { -21292, 10, -4 }, { -1354, 10, -3 }, { 1207, 10, -4 }, { 20025, 10, -4 }, { 27759, 10, -4 }, { 4438, 10, -3 }, { 5516, 10, -4 }, { -7581, 10, -4 }, { -3526, 10, -3 }, { -19756, 10, -4 }, { 50412, 10, -4 }, { 4934, 10, -3 }, { 1282, 10, -3 }, { -20074, 10, -4 }, { -41414, 10, -4 }, { -33679, 10, -4 }, { -10694, 10, -4 }, { -12189, 10, -4 }, { 12001, 10, -4 }, { 1152, 10, -3 }, { -11144, 10, -4 }, { 25412, 10, -4 }, { 38479, 10, -4 }, { 2594, 10, -3 }, { 47822, 10, -4 }, { -2646, 10, -4 }, { 12753, 10, -4 }, { -258, 10, -3 }, { -10503, 10, -4 }, { 61338, 10, -4 }, { 46796, 10, -4 }, { 47735, 10, -4 }, { 60267, 10, -4 }, { 45363, 10, -4 }, { 46539, 10, -4 }, { 20571, 10, -4 }, { 6068, 10, -4 }, { 178, 10, -2 }, { -25762, 10, -4 }, { -18107, 10, -4 }, { -26823, 10, -4 }, { -52253, 10, -4 }, { -38579, 10, -4 }, { -3829, 10, -3 }, { -3283, 10, -4 } }, z { { -1074, 10, -4 }, { 1304, 10, -4 }, { -675, 10, -4 }, { 1741, 10, -4 }, { -3225, 10, -4 }, { -1521, 10, -4 }, { 971, 10, -4 }, { -39, 10, -3 }, { 228, 10, -4 }, { -885, 10, -4 }, { 348, 10, -4 }, { -2978, 10, -4 }, { -2025, 10, -4 }, { -523, 10, -4 }, { 14, 10, -4 }, { 63, 10, -3 }, { 761, 10, -4 }, { -766, 10, -4 }, { -152, 10, -4 }, { 1087, 10, -4 }, { 10248, 10, -4 }, { -8957, 10, -4 }, { -101, 10, -4 }, { 1128, 10, -4 }, { 6928, 10, -4 }, { -13096, 10, -4 }, { 10045, 10, -4 }, { -477, 10, -4 }, { 399, 10, -4 }, { 1012, 10, -4 }, { -12242, 10, -4 }, { 5287, 10, -4 }, { -10799, 10, -4 }, { 6985, 10, -4 }, { -1568, 10, -4 }, { -1111, 10, -4 }, { -26, 10, -4 }, { 22, 10, -3 }, { 7743, 10, -4 }, { 17557, 10, -4 }, { 14138, 10, -4 }, { -10435, 10, -4 }, { -19074, 10, -4 }, { 7276, 10, -4 }, { 17131, 10, -4 }, { 979, 10, -4 }, { -13239, 10, -4 }, { -17566, 10, -4 }, { -19731, 10, -4 }, { 2308, 10, -4 }, { 8576, 10, -4 }, { 19677, 10, -4 }, { 843, 10, -4 }, { 9329, 10, -4 }, { -5589, 10, -4 }, { 315, 10, -4 }, { 1398, 10, -4 }, { -941, 10, -4 }, { 1762, 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 "04348C7F00000001" }, { 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 { 1107269, 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 { 66013, 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 { "10411042 1 18194681467277251358", "10595046 47 18270961384235383181", "10622 236 17844221100164282863", "1100329 8 18339639044452760766", "11136131 41 18118671356307212826", "11763715 3 17905631920434069838", "12107183 9 18126574427798791817", "12236239 1 17918272044062705371", "13140716 1 18194679487386667568", "1361 2 18410291423854164946", "13782708 43 17531524274811121051", "13785724 45 18127139567441598983", "138480 1 18410571747932685724", "13955234 65 18410575114912772017", "14790565 3 17833273399291124436", "14849402 71 18409736174740370121", "15081414 286 18340202990442891055", "15250474 111 18130213965810906463", "15439362 3 18194965382207310740", "15927050 60 18052819436140194702", "16087824 20 18122908625476346205", "16728300 4 17535711206974050832", "17492 89 17834110845211325262", "17980427 26 17485904613703843185", "19319366 153 18127406980764324469", "19427546 62 18120935272191783077", "20028762 73 18273210876882465519", "21049683 271 18261120660092523692", "21197605 99 18121221137216277883", "21267235 1 18196374711142702022", "22311459 1 18410292519286927508", "23559900 14 18409161096294949939", "24771293 8 18201140127691135778", "24771750 20 18116725203872896676", "3178227 256 18409456894254220545", "3380486 145 17975994058704612705", "3421961 26 18411416194231977273", "4073 2 18260835925694532163", "46194498 28 17603590707474428823", "5104073 3 17982721979245271130", "5309563 4 18267019457985891526", "9555976 147 17560809797782683219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57897, 10, -2 }, { 1435, 10, -2 }, { 673, 10, -2 }, { 79, 10, -2 }, { 3776, 10, -2 }, { 444, 10, -2 }, { 2, 10, -2 }, { -353, 10, -2 }, { -165, 10, -2 }, { -1243, 10, -2 }, { 31, 10, -2 }, { 52, 10, -2 }, { 43, 10, -2 }, { -75, 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 { 1244875, 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 { 3192, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 28, 21, 18, 5, 26, 11, 8, 17, 24, 13, 19, 6, 7, 3, 9, 4, 14, 31, 15, 16, 29, 12, 22, 23, 30, 20, 25, 27, 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 { "34", "1 -0.57", "10 0.1", "11 0.1", "12 0.27", "13 0.37", "14 0.4", "15 0.09", "16 0.09", "17 0.4", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "21 0.27", "22 0.27", "23 0.08", "24 0.08", "29 -0.15", "3 -0.53", "30 -0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.4", "4 -0.53", "5 -0.81", "56 0.15", "57 0.15", "58 0.45", "59 0.45", "6 -0.87", "7 -0.87", "8 0.09", "9 0.09" } }, { 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 { 8, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "3 20 25 26 hydrophobe", "6 15 16 23 24 29 30 rings", "6 8 9 10 11 18 19 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 30, 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 169 } } }