PC-Compounds ::= { { id { id cid 70561274 }, 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 }, element { cl, s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 11, 12, 15, 18, 39, 18, 19, 22, 44, 22, 11, 13, 15, 14, 19, 37, 14, 28, 13, 16, 17, 18, 29, 15, 30, 31, 32, 33, 34, 35, 36, 20, 21, 22, 38, 23, 24, 25, 40, 26, 41, 27, 42, 27, 43 }, order { single, single, single, double, single, single, double, double, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 9, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 18, below 29, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 11, bottom 15, below 30, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, below 38, 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 }, conformers { { x { { 72705, 10, -4 }, { -36934, 10, -4 }, { -15098, 10, -4 }, { -57287, 10, -4 }, { -46509, 10, -4 }, { 15161, 10, -4 }, { 37235, 10, -4 }, { 22687, 10, -4 }, { -29494, 10, -4 }, { 428, 10, -4 }, { -25012, 10, -4 }, { -5041, 10, -3 }, { -42987, 10, -4 }, { -11889, 10, -4 }, { -18114, 10, -4 }, { -60738, 10, -4 }, { -56971, 10, -4 }, { -48889, 10, -4 }, { 13118, 10, -4 }, { 24443, 10, -4 }, { 3662, 10, -3 }, { 27849, 10, -4 }, { 38096, 10, -4 }, { 46307, 10, -4 }, { 4926, 10, -3 }, { 57472, 10, -4 }, { 58949, 10, -4 }, { -24368, 10, -4 }, { -42085, 10, -4 }, { -10475, 10, -4 }, { -56247, 10, -4 }, { -68656, 10, -4 }, { -65532, 10, -4 }, { -65291, 10, -4 }, { -49935, 10, -4 }, { -61128, 10, -4 }, { -125, 10, -4 }, { 20917, 10, -4 }, { -61268, 10, -4 }, { 30606, 10, -4 }, { 4532, 10, -3 }, { 50274, 10, -4 }, { 64924, 10, -4 }, { 39287, 10, -4 } }, y { { -25023, 10, -4 }, { 17468, 10, -4 }, { -20412, 10, -4 }, { -24523, 10, -4 }, { -13573, 10, -4 }, { 2553, 10, -4 }, { 26297, 10, -4 }, { 32521, 10, -4 }, { -348, 10, -3 }, { 7235, 10, -4 }, { 10406, 10, -4 }, { 6201, 10, -4 }, { -6953, 10, -4 }, { 4903, 10, -4 }, { -9047, 10, -4 }, { 4222, 10, -4 }, { 1292, 10, -3 }, { -15105, 10, -4 }, { 5839, 10, -4 }, { 8873, 10, -4 }, { 333, 10, -4 }, { 23693, 10, -4 }, { -12196, 10, -4 }, { 5025, 10, -4 }, { -20032, 10, -4 }, { -281, 10, -3 }, { -15337, 10, -4 }, { 15576, 10, -4 }, { -1329, 10, -3 }, { 7141, 10, -4 }, { -63, 10, -4 }, { -2618, 10, -4 }, { 13676, 10, -4 }, { 6878, 10, -4 }, { 14378, 10, -4 }, { 22726, 10, -4 }, { 10077, 10, -4 }, { 6205, 10, -4 }, { -29983, 10, -4 }, { -15973, 10, -4 }, { 14677, 10, -4 }, { -29778, 10, -4 }, { 958, 10, -4 }, { 35872, 10, -4 } }, z { { -6379, 10, -4 }, { -11583, 10, -4 }, { -6159, 10, -4 }, { 3915, 10, -4 }, { 20754, 10, -4 }, { -15202, 10, -4 }, { 16516, 10, -4 }, { 299, 10, -4 }, { 1783, 10, -4 }, { 211, 10, -3 }, { 372, 10, -4 }, { -5388, 10, -4 }, { -2195, 10, -4 }, { -5381, 10, -4 }, { -3295, 10, -4 }, { -16498, 10, -4 }, { 6752, 10, -4 }, { 8866, 10, -4 }, { -3531, 10, -4 }, { 6263, 10, -4 }, { 3078, 10, -4 }, { 7026, 10, -4 }, { 9029, 10, -4 }, { -5794, 10, -4 }, { 6112, 10, -4 }, { -8711, 10, -4 }, { -2758, 10, -4 }, { 9994, 10, -4 }, { -11125, 10, -4 }, { -16039, 10, -4 }, { -25534, 10, -4 }, { -13238, 10, -4 }, { -19292, 10, -4 }, { 1055, 10, -3 }, { 15024, 10, -4 }, { 4139, 10, -4 }, { 11862, 10, -4 }, { 16332, 10, -4 }, { 11025, 10, -4 }, { 15938, 10, -4 }, { -10681, 10, -4 }, { 10817, 10, -4 }, { -15671, 10, -4 }, { 17089, 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 "0434ADFA00000001" }, { 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 { 698206, 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 { 7514, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11405975 8 18412261753039010201", "11524674 6 17704352165427395111", "11545043 162 18333732429227887665", "12166972 35 17704065192470246752", "12236239 1 18113341911909412798", "12516196 113 18343014455377388216", "12616971 3 16917067789027196285", "12633257 1 17846221085021405702", "13533116 47 18340207508806222938", "13631057 29 11531355267518538897", "13673619 4 18261116262045492462", "13782708 43 18412263960430732167", "13911852 28 18128253377332345838", "13955234 65 18127689538378833672", "14251758 9 18333726910363639241", "14341114 176 18342459270266116632", "14420673 8 18336830779659022706", "14840074 17 13623530156177976227", "14950920 106 18058464238911701491", "15183329 4 18188206507424776286", "15788980 27 17632293484429917925", "17349148 13 17418377999408383288", "17844677 252 18411985792837295665", "18927931 339 18334016086575538055", "19489759 90 14692569910238191311", "20832881 197 18411136909936449330", "21065201 7 17967803951429365897", "21150785 3 12179849433451677571", "21682296 61 18413673504520527295", "2215653 11 18335975407046748359", "2303208 19 18335144219063482195", "23522609 53 18122097327075716972", "23559900 14 18335698377272005193", "3004659 81 18187928331837582270", "3411729 13 18059000818246492672", "4073 2 17822016423188932538", "4325135 7 9439392528250338841", "437815 12 18271805671225492804", "46194498 28 17749108933202976476", "465052 167 18272937116067100510", "5104073 3 18272373100671756745", "59755656 215 18114175277457175399", "7495541 125 18410857672527163612", "8863177 126 18335707199356468634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51619, 10, -2 }, { 182, 10, -1 }, { 273, 10, -2 }, { 128, 10, -2 }, { 415, 10, -2 }, { 57, 10, -2 }, { 12, 10, -2 }, { -885, 10, -2 }, { -158, 10, -2 }, { 169, 10, -2 }, { 68, 10, -2 }, { -71, 10, -2 }, { 7, 10, -2 }, { 198, 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 { 1079393, 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 { 2953, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 200, 173, 248, 101, 113, 154, 47, 52, 9, 211, 116, 172, 247, 32, 165, 199, 238, 35, 161, 237, 216, 152, 148, 75, 140, 27, 184, 153, 60, 226, 254, 218, 158, 98, 220, 81, 144, 36, 245, 240, 175, 6, 192, 127, 232, 121, 146, 231, 190, 212, 68, 106, 77, 246, 20, 222, 229, 163, 97, 250, 136, 143, 239, 83, 201, 242, 168, 12, 105, 111, 167, 25, 88, 93, 53, 255, 256, 225, 213, 112, 8, 228, 56, 179, 156, 171, 115, 145, 217, 137, 70, 252, 185, 74, 19, 62, 57, 34, 94, 230, 61, 157, 42, 59, 119, 251, 224, 241, 202, 104, 66, 43, 214, 223, 227, 209, 23, 188, 72, 129, 191, 40, 160, 22, 45, 54, 155, 205, 103, 49, 235, 189, 46, 147, 63, 38, 221, 208, 125, 210, 194, 76, 198, 18, 15, 118, 166, 120, 87, 123, 10, 138, 203, 33, 89, 177, 149, 233, 142, 92, 181, 151, 183, 48, 21, 180, 135, 193, 134, 11, 58, 139, 100, 132, 122, 131, 126, 195, 249, 197, 90, 86, 26, 91, 170, 130, 2, 124, 64, 24, 257, 117, 182, 164, 95, 13, 133, 176, 69, 73, 206, 29, 174, 80, 99, 84, 236, 31, 159, 109, 141, 169, 207, 28, 187, 4, 253, 244, 71, 108, 55, 162, 51, 65, 41, 16, 79, 102, 204, 85, 78, 114, 39, 150, 110, 186, 17, 219, 14, 82, 50, 196, 30, 107, 215, 7, 3, 37, 67, 234, 5, 243, 128, 44, 178, 96 } } } } }, 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 { "32", "1 -0.18", "10 -0.65", "11 0.44", "12 0.23", "13 0.36", "14 0.28", "15 0.58", "18 0.66", "19 0.57", "2 -0.45", "20 0.27", "21 -0.14", "22 0.66", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "3 -0.57", "37 0.37", "39 0.5", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.59" } }, { 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 { 68, 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 { "14", "1 10 donor", "1 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 12 16 17 hydrophobe", "3 4 5 18 anion", "3 7 8 22 anion", "4 9 11 14 15 rings", "6 21 23 24 25 26 27 rings", "7 2 9 11 12 13 14 15 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }