PC-Compounds ::= { { id { id cid 71299550 }, 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 }, element { 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, 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, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 21, 18, 22, 18, 23, 14, 42, 15, 43, 17, 44, 19, 45, 20, 46, 21, 47, 24, 48, 25, 16, 25, 39, 14, 23, 27, 15, 28, 16, 29, 21, 30, 18, 19, 31, 33, 20, 32, 22, 34, 35, 24, 36, 37, 38, 40, 41, 26, 49, 50, 51 }, order { 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 } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 23, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 14, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 21, bottom 15, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 18, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 3, bottom 17, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 20, bottom 17, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 22, bottom 19, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 16, bottom 9, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 20, bottom 24, below 36, 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 }, conformers { { x { { -20053, 10, -4 }, { 29231, 10, -4 }, { 12676, 10, -4 }, { -12182, 10, -4 }, { -31737, 10, -4 }, { 3279, 10, -3 }, { 58318, 10, -4 }, { 51191, 10, -4 }, { -35782, 10, -4 }, { 38072, 10, -4 }, { -61975, 10, -4 }, { -51685, 10, -4 }, { -10768, 10, -4 }, { -13938, 10, -4 }, { -28466, 10, -4 }, { -37996, 10, -4 }, { 35364, 10, -4 }, { 26066, 10, -4 }, { 50005, 10, -4 }, { 52649, 10, -4 }, { -33679, 10, -4 }, { 42602, 10, -4 }, { 3225, 10, -4 }, { 44186, 10, -4 }, { -62514, 10, -4 }, { -756, 10, -2 }, { -11539, 10, -4 }, { -717, 10, -3 }, { -2965, 10, -3 }, { -37554, 10, -4 }, { 33262, 10, -4 }, { 5258, 10, -3 }, { 26976, 10, -4 }, { 62975, 10, -4 }, { -39837, 10, -4 }, { 43798, 10, -4 }, { 4803, 10, -4 }, { 4373, 10, -4 }, { -53394, 10, -4 }, { 39373, 10, -4 }, { 54751, 10, -4 }, { -1626, 10, -3 }, { -25456, 10, -4 }, { 34592, 10, -4 }, { 67542, 10, -4 }, { 54635, 10, -4 }, { -37104, 10, -4 }, { 39242, 10, -4 }, { -76177, 10, -4 }, { -83895, 10, -4 }, { -76434, 10, -4 } }, y { { 935, 10, -4 }, { -8431, 10, -4 }, { 8025, 10, -4 }, { -13251, 10, -4 }, { -2024, 10, -4 }, { 27916, 10, -4 }, { 19838, 10, -4 }, { -5198, 10, -4 }, { 18486, 10, -4 }, { -34882, 10, -4 }, { -15782, 10, -4 }, { 2715, 10, -4 }, { 6219, 10, -4 }, { 931, 10, -4 }, { 4145, 10, -4 }, { -888, 10, -4 }, { 14998, 10, -4 }, { 4898, 10, -4 }, { 1133, 10, -3 }, { -3313, 10, -4 }, { 4394, 10, -4 }, { -12293, 10, -4 }, { 246, 10, -3 }, { -26989, 10, -4 }, { -5091, 10, -4 }, { 854, 10, -4 }, { 17171, 10, -4 }, { 515, 10, -3 }, { 14975, 10, -4 }, { -11856, 10, -4 }, { 15668, 10, -4 }, { 13167, 10, -4 }, { 5778, 10, -4 }, { -5937, 10, -4 }, { -276, 10, -4 }, { -11174, 10, -4 }, { 6449, 10, -4 }, { -8431, 10, -4 }, { 1166, 10, -3 }, { -29308, 10, -4 }, { -29818, 10, -4 }, { -17065, 10, -4 }, { 1284, 10, -4 }, { 27545, 10, -4 }, { 17235, 10, -4 }, { -14019, 10, -4 }, { 2066, 10, -3 }, { -44192, 10, -4 }, { 66, 10, -3 }, { -4949, 10, -4 }, { 11177, 10, -4 } }, z { { -15227, 10, -4 }, { -1269, 10, -4 }, { -1424, 10, -4 }, { 8795, 10, -4 }, { 24528, 10, -4 }, { -3993, 10, -4 }, { 6948, 10, -4 }, { 16709, 10, -4 }, { -13342, 10, -4 }, { -11012, 10, -4 }, { -5593, 10, -4 }, { 4102, 10, -4 }, { -5644, 10, -4 }, { 8405, 10, -4 }, { 12099, 10, -4 }, { 1196, 10, -4 }, { 1511, 10, -4 }, { -5255, 10, -4 }, { -897, 10, -4 }, { 2619, 10, -4 }, { -12557, 10, -4 }, { -4683, 10, -4 }, { -10385, 10, -4 }, { -965, 10, -4 }, { 431, 10, -4 }, { 4901, 10, -4 }, { -5572, 10, -4 }, { 15909, 10, -4 }, { 1341, 10, -3 }, { 1019, 10, -4 }, { 12249, 10, -4 }, { -11403, 10, -4 }, { -16172, 10, -4 }, { 47, 10, -4 }, { -20329, 10, -4 }, { -15543, 10, -4 }, { -20485, 10, -4 }, { -10989, 10, -4 }, { 861, 10, -3 }, { 8591, 10, -4 }, { -54, 10, -3 }, { 84, 10, -3 }, { 31174, 10, -4 }, { -13542, 10, -4 }, { 5307, 10, -4 }, { 18901, 10, -4 }, { -22725, 10, -4 }, { -846, 10, -3 }, { 15819, 10, -4 }, { 768, 10, -4 }, { 1383, 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 "043FF1DE00000001" }, { 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 { 650607, 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 { 106713, 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 { "10 15 17968370269402291776", "11595378 159 16773515473705821696", "12107183 9 17625272913523138040", "12236239 1 17703794721125615541", "12516196 113 18259983790332758965", "12596602 18 17917994983674312107", "12616971 3 17774995787073594317", "12788726 201 16702313338506425715", "13073987 5 18271808990766097433", "13533116 47 18272933808409564858", "13617811 41 15574433211385700671", "13782708 43 17967533445930926795", "13914758 101 18337675218434126689", "14211702 104 17968950815509755547", "14386348 63 17821730529054721212", "15183329 4 15213304106015594935", "17844677 252 18410860919258857852", "19377110 9 17418104208576642915", "20157964 124 18412829100869806056", "20645477 70 18408602531339665934", "21065198 48 17988652860823713584", "21344244 78 17988634156768719240", "21623969 137 18408040710941511866", "21781051 124 15357997663388915593", "2215653 11 17748831808310548763", "22224240 67 18339637945536900872", "23402539 116 17603864533942520733", "23536379 177 18341896286327340921", "23559900 14 16733273468473122661", "239999 70 18040156210994926050", "3411729 13 16082509958433033676", "341906 21 15339116806466210218", "34797466 226 17240774990169991988", "4073 2 18261116334580337043", "5104073 3 18340198571174842240", "59755656 215 17313103030083413931", "8988823 20 18408041827479937084" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46552, 10, -2 }, { 1734, 10, -2 }, { 223, 10, -2 }, { 134, 10, -2 }, { 1292, 10, -2 }, { 106, 10, -2 }, { 37, 10, -2 }, { 217, 10, -2 }, { 225, 10, -2 }, { -444, 10, -2 }, { -58, 10, -2 }, { 78, 10, -2 }, { 3, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 949504, 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 { 2636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 102, 33, 20, 37, 40, 10, 91, 97, 92, 57, 98, 45, 62, 79, 50, 114, 120, 25, 39, 103, 83, 36, 46, 24, 11, 26, 66, 41, 2, 19, 123, 112, 94, 80, 107, 63, 100, 53, 73, 27, 115, 71, 28, 99, 7, 75, 15, 64, 108, 14, 113, 17, 31, 121, 119, 84, 34, 109, 69, 101, 5, 77, 95, 55, 65, 3, 81, 49, 122, 9, 6, 89, 16, 70, 111, 12, 30, 117, 67, 88, 60, 18, 61, 85, 78, 35, 82, 116, 110, 13, 118, 106, 74, 90, 72, 51, 23, 48, 22, 104, 52, 38, 68, 8, 44, 42, 4, 87, 86, 21, 32, 29, 93, 56, 59, 105, 96, 76, 58, 43, 54, 47 } } } } }, 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 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.28", "15 0.28", "16 0.3", "17 0.28", "18 0.56", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "39 0.37", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "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 { 84, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 13 14 15 16 21 rings", "6 2 17 18 19 20 22 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }