PC-Compounds ::= { { id { id cid 71298177 }, 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, 71, 72 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 18, 22, 19, 23, 22, 28, 25, 29, 20, 56, 29, 33, 23, 59, 24, 62, 26, 63, 27, 64, 30, 65, 31, 66, 32, 67, 34, 68, 35, 72, 36, 21, 36, 55, 19, 20, 38, 25, 39, 21, 40, 23, 41, 24, 42, 43, 26, 44, 45, 46, 27, 47, 28, 48, 34, 49, 30, 50, 31, 51, 32, 52, 33, 53, 35, 54, 57, 58, 60, 61, 37, 69, 70, 71 }, order { 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, 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, single } }, stereo { tetrahedral { center 18, above 1, top 20, bottom 19, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 25, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 18, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 17, top 20, bottom 23, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 24, bottom 3, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 7, bottom 21, below 43, parity any, type tetrahedral }, tetrahedral { center 24, above 8, top 22, bottom 26, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 9, top 27, bottom 24, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 10, top 28, bottom 26, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 27, bottom 34, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 30, bottom 6, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 11, top 29, bottom 31, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 12, top 32, bottom 30, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 13, top 33, bottom 31, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 6, top 32, bottom 35, below 54, parity clockwise, 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, 71, 72 }, conformers { { x { { 17742, 10, -4 }, { -338, 10, -3 }, { 25476, 10, -4 }, { -14913, 10, -4 }, { 34702, 10, -4 }, { -38158, 10, -4 }, { 10558, 10, -4 }, { 13579, 10, -4 }, { 30848, 10, -4 }, { 45616, 10, -4 }, { -14889, 10, -4 }, { -39643, 10, -4 }, { -53147, 10, -4 }, { 25184, 10, -4 }, { -62002, 10, -4 }, { 21644, 10, -4 }, { 16066, 10, -4 }, { 12797, 10, -4 }, { 788, 10, -4 }, { 24095, 10, -4 }, { 19076, 10, -4 }, { 17466, 10, -4 }, { 6717, 10, -4 }, { 22797, 10, -4 }, { -11269, 10, -4 }, { 24244, 10, -4 }, { 32073, 10, -4 }, { 25789, 10, -4 }, { -26176, 10, -4 }, { -26312, 10, -4 }, { -38979, 10, -4 }, { -51468, 10, -4 }, { -49965, 10, -4 }, { 33628, 10, -4 }, { -61763, 10, -4 }, { 17631, 10, -4 }, { 1355, 10, -3 }, { 976, 10, -3 }, { 3384, 10, -4 }, { 2832, 10, -3 }, { 27118, 10, -4 }, { 7065, 10, -4 }, { 2386, 10, -4 }, { 32355, 10, -4 }, { -8867, 10, -4 }, { -19671, 10, -4 }, { 14301, 10, -4 }, { 32279, 10, -4 }, { 15455, 10, -4 }, { -25126, 10, -4 }, { -25362, 10, -4 }, { -38474, 10, -4 }, { -60387, 10, -4 }, { -48957, 10, -4 }, { 12024, 10, -4 }, { 41594, 10, -4 }, { 42386, 10, -4 }, { 36765, 10, -4 }, { 4056, 10, -4 }, { -60939, 10, -4 }, { -7124, 10, -3 }, { 4985, 10, -4 }, { 3172, 10, -3 }, { 50744, 10, -4 }, { -1543, 10, -3 }, { -47819, 10, -4 }, { -46131, 10, -4 }, { 30372, 10, -4 }, { 2651, 10, -4 }, { 17054, 10, -4 }, { 17947, 10, -4 }, { -69612, 10, -4 } }, y { { 2677, 10, -4 }, { -2718, 10, -3 }, { 1153, 10, -3 }, { -3374, 10, -4 }, { -14594, 10, -4 }, { -192, 10, -3 }, { -41034, 10, -4 }, { 29042, 10, -4 }, { 48653, 10, -4 }, { 31756, 10, -4 }, { 19206, 10, -4 }, { 22466, 10, -4 }, { -41, 10, -4 }, { 10097, 10, -4 }, { -2924, 10, -4 }, { -54288, 10, -4 }, { -32294, 10, -4 }, { -8962, 10, -4 }, { -14689, 10, -4 }, { -19262, 10, -4 }, { -32792, 10, -4 }, { 14044, 10, -4 }, { -37314, 10, -4 }, { 26039, 10, -4 }, { -5344, 10, -4 }, { 38251, 10, -4 }, { 34782, 10, -4 }, { 22567, 10, -4 }, { 5305, 10, -4 }, { 1082, 10, -3 }, { 18993, 10, -4 }, { 11164, 10, -4 }, { 612, 10, -3 }, { 1809, 10, -3 }, { -2471, 10, -4 }, { -43142, 10, -4 }, { -39974, 10, -4 }, { -6709, 10, -4 }, { -16166, 10, -4 }, { -20443, 10, -4 }, { -40142, 10, -4 }, { 1582, 10, -3 }, { -46202, 10, -4 }, { 23635, 10, -4 }, { 4236, 10, -4 }, { -9944, 10, -4 }, { 42039, 10, -4 }, { 4344, 10, -3 }, { 24834, 10, -4 }, { 1359, 10, -3 }, { 2737, 10, -4 }, { 28397, 10, -4 }, { 17422, 10, -4 }, { 14639, 10, -4 }, { -23772, 10, -4 }, { -21454, 10, -4 }, { 12112, 10, -4 }, { 26683, 10, -4 }, { -47539, 10, -4 }, { -12724, 10, -4 }, { 1888, 10, -4 }, { 31128, 10, -4 }, { 56243, 10, -4 }, { 3136, 10, -3 }, { 26431, 10, -4 }, { 27556, 10, -4 }, { -6486, 10, -4 }, { 738, 10, -3 }, { -39321, 10, -4 }, { -47874, 10, -4 }, { -30481, 10, -4 }, { -8406, 10, -4 } }, z { { 16931, 10, -4 }, { 124, 10, -2 }, { -3237, 10, -4 }, { 3985, 10, -4 }, { 1501, 10, -4 }, { 5553, 10, -4 }, { 25701, 10, -4 }, { 26648, 10, -4 }, { 14247, 10, -4 }, { -2163, 10, -4 }, { -13248, 10, -4 }, { -27851, 10, -4 }, { -18689, 10, -4 }, { -32743, 10, -4 }, { 22964, 10, -4 }, { -14689, 10, -4 }, { -9501, 10, -4 }, { 10351, 10, -4 }, { 17992, 10, -4 }, { 9801, 10, -4 }, { 4655, 10, -4 }, { 8302, 10, -4 }, { 12488, 10, -4 }, { 16168, 10, -4 }, { 17524, 10, -4 }, { 7091, 10, -4 }, { -5577, 10, -4 }, { -12373, 10, -4 }, { 2751, 10, -4 }, { -11523, 10, -4 }, { -14047, 10, -4 }, { -9981, 10, -4 }, { 4413, 10, -4 }, { -24653, 10, -4 }, { 881, 10, -3 }, { -17932, 10, -4 }, { -32071, 10, -4 }, { 42, 10, -4 }, { 28555, 10, -4 }, { 19863, 10, -4 }, { 5998, 10, -4 }, { 5275, 10, -4 }, { 7753, 10, -4 }, { 20966, 10, -4 }, { 22272, 10, -4 }, { 2286, 10, -3 }, { 4411, 10, -4 }, { -12295, 10, -4 }, { -15318, 10, -4 }, { 9896, 10, -4 }, { -18864, 10, -4 }, { -8417, 10, -4 }, { -11094, 10, -4 }, { 1127, 10, -3 }, { -13268, 10, -4 }, { 1416, 10, -4 }, { -21927, 10, -4 }, { -30663, 10, -4 }, { 28851, 10, -4 }, { 5059, 10, -4 }, { 5493, 10, -4 }, { 22604, 10, -4 }, { 8231, 10, -4 }, { -1041, 10, -3 }, { -6762, 10, -4 }, { -29194, 10, -4 }, { -16761, 10, -4 }, { -40505, 10, -4 }, { -32653, 10, -4 }, { -3877, 10, -3 }, { -35267, 10, -4 }, { 25534, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FEC8100000001" }, { 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 { 995445, 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 { 152481, 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 { "10165383 225 18191038982385309481", "11578080 2 17904773524598549616", "12160290 23 17618484919554290987", "14705955 166 10961703863592547310", "15210252 30 17391076937128745940", "15775530 1 17826268213337683107", "15815584 197 17975111181032493930", "20600515 1 17542210277501137628", "21304303 282 17546413015001784698", "21857420 4 17759508976875954084", "22121540 332 17977964692895393939", "22149856 69 18113345224400330185", "23559900 14 17822562795207050253", "26353 1 17764876792584818182", "27425 322 17985267628100482757", "3388396 114 17765473905473224934", "44802255 64 17102606082032734132", "46194498 28 18261965054730939919", "6287921 2 18259983769321613367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66255, 10, -2 }, { 99, 10, -1 }, { 687, 10, -2 }, { 301, 10, -2 }, { 202, 10, -1 }, { 452, 10, -2 }, { -142, 10, -2 }, { -579, 10, -2 }, { -153, 10, -2 }, { -1091, 10, -2 }, { -93, 10, -2 }, { -48, 10, -2 }, { 83, 10, -2 }, { 233, 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 { 1365239, 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 { 3703, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 18, 22, 16, 4, 39, 38, 15, 21, 55, 46, 25, 10, 45, 54, 50, 29, 6, 59, 8, 52, 40, 34, 30, 53, 42, 31, 33, 28, 32, 2, 36, 51, 35, 58, 49, 47, 24, 23, 7, 44, 9, 13, 43, 57, 37, 20, 56, 48, 12, 27, 11, 14, 17, 5, 41, 19, 3 } } } } }, 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 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.57", "17 -0.73", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.3", "22 0.56", "23 0.56", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.56", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.28", "35 0.28", "36 0.57", "37 0.06", "4 -0.56", "5 -0.68", "55 0.37", "56 0.4", "59 0.4", "6 -0.56", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "67 0.4", "68 0.4", "7 -0.68", "72 0.4", "8 -0.68", "9 -0.68" } }, { 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 { 126, 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 18 19 20 21 23 rings", "6 3 22 24 26 27 28 rings", "6 6 29 30 31 32 33 rings" } } }, count { heavy-atom 37, atom-chiral 15, atom-chiral-def 14, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }