PC-Compounds ::= { { id { id cid 55332913 }, 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 }, element { cl, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 16, 17, 17, 18, 19, 19, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 14, 15, 18, 21, 10, 13, 14, 8, 16, 9, 15, 19, 21, 18, 11, 12, 30, 12, 31, 32, 33, 34, 15, 35, 36, 16, 17, 20, 37, 23, 22, 38, 39, 21, 40, 24, 41, 42, 25, 26, 43, 44, 45, 27, 46, 28, 47, 29, 48, 29, 49 }, order { single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 61239, 10, -4 }, { -6191, 10, -4 }, { 17954, 10, -4 }, { -54922, 10, -4 }, { -10576, 10, -4 }, { -21784, 10, -4 }, { 20384, 10, -4 }, { -32381, 10, -4 }, { 30894, 10, -4 }, { -18999, 10, -4 }, { -16613, 10, -4 }, { -13902, 10, -4 }, { 459, 10, -4 }, { -12606, 10, -4 }, { 13093, 10, -4 }, { -24138, 10, -4 }, { -3701, 10, -3 }, { 29067, 10, -4 }, { -29495, 10, -4 }, { -47208, 10, -4 }, { -45248, 10, -4 }, { -27863, 10, -4 }, { 36828, 10, -4 }, { -40414, 10, -4 }, { 48393, 10, -4 }, { 32811, 10, -4 }, { 55942, 10, -4 }, { 4036, 10, -3 }, { 51925, 10, -4 }, { -29283, 10, -4 }, { -8098, 10, -4 }, { -25274, 10, -4 }, { -20826, 10, -4 }, { -361, 10, -3 }, { -2276, 10, -4 }, { 2361, 10, -4 }, { -37979, 10, -4 }, { -20263, 10, -4 }, { -37441, 10, -4 }, { -57155, 10, -4 }, { -25364, 10, -4 }, { -1949, 10, -3 }, { -39022, 10, -4 }, { -49062, 10, -4 }, { -42689, 10, -4 }, { 51712, 10, -4 }, { 23859, 10, -4 }, { 64932, 10, -4 }, { 37113, 10, -4 } }, y { { -37615, 10, -4 }, { 6948, 10, -4 }, { 12915, 10, -4 }, { -22184, 10, -4 }, { 20477, 10, -4 }, { -8983, 10, -4 }, { 30778, 10, -4 }, { -17122, 10, -4 }, { 2215, 10, -3 }, { 22885, 10, -4 }, { 15752, 10, -4 }, { 30472, 10, -4 }, { 29727, 10, -4 }, { 9927, 10, -4 }, { 24984, 10, -4 }, { 1115, 10, -4 }, { 4822, 10, -4 }, { 11867, 10, -4 }, { -28419, 10, -4 }, { -3198, 10, -4 }, { -15003, 10, -4 }, { -24312, 10, -4 }, { -7, 10, -3 }, { -17899, 10, -4 }, { -2015, 10, -4 }, { -9738, 10, -4 }, { -13624, 10, -4 }, { -21348, 10, -4 }, { -23291, 10, -4 }, { 25026, 10, -4 }, { 9099, 10, -4 }, { 12608, 10, -4 }, { 37198, 10, -4 }, { 33563, 10, -4 }, { 39754, 10, -4 }, { 30522, 10, -4 }, { 13538, 10, -4 }, { -33125, 10, -4 }, { -35916, 10, -4 }, { -1316, 10, -4 }, { -33189, 10, -4 }, { -17312, 10, -4 }, { -1586, 10, -3 }, { -24522, 10, -4 }, { -8386, 10, -4 }, { 5385, 10, -4 }, { -8584, 10, -4 }, { -15006, 10, -4 }, { -28799, 10, -4 } }, z { { -4475, 10, -4 }, { -244, 10, -2 }, { -5157, 10, -4 }, { -2917, 10, -4 }, { -565, 10, -3 }, { -3596, 10, -4 }, { 809, 10, -3 }, { -649, 10, -4 }, { 10582, 10, -4 }, { 5879, 10, -4 }, { 18863, 10, -4 }, { 17781, 10, -4 }, { -7741, 10, -4 }, { -1443, 10, -3 }, { -1159, 10, -4 }, { -11245, 10, -4 }, { -17148, 10, -4 }, { 2631, 10, -4 }, { 7983, 10, -4 }, { -14181, 10, -4 }, { -5441, 10, -4 }, { 22567, 10, -4 }, { 916, 10, -4 }, { 28313, 10, -4 }, { 8469, 10, -4 }, { -8302, 10, -4 }, { 6802, 10, -4 }, { -9969, 10, -4 }, { -2416, 10, -4 }, { 3128, 10, -4 }, { 19615, 10, -4 }, { 24553, 10, -4 }, { 22734, 10, -4 }, { 18773, 10, -4 }, { -4289, 10, -4 }, { -18514, 10, -4 }, { -23473, 10, -4 }, { 4397, 10, -4 }, { 7121, 10, -4 }, { -18052, 10, -4 }, { 28492, 10, -4 }, { 23614, 10, -4 }, { 38979, 10, -4 }, { 27245, 10, -4 }, { 2341, 10, -3 }, { 15712, 10, -4 }, { -14363, 10, -4 }, { 12754, 10, -4 }, { -17188, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034C503100000001" }, { 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 { 525087, 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 { 35523, 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 { "10305334 12 17695066600171464051", "11135609 12 18114470049542014208", "11387372 6 18049742718990220682", "11595378 159 15338572629714801071", "12422481 6 17416992568061163881", "12596602 18 16413792841344864343", "13383661 66 17751662045666825179", "13402501 40 18335695040261888046", "1361 87 18114191842930414338", "14251757 17 18114735057666469827", "14659021 117 18191860137894404928", "14844126 61 17630591345698136716", "14866123 147 18197215837331657077", "14950920 106 15553861374447061694", "15484559 13 12122196875692203617", "15510800 12 17969499497180711011", "17627616 140 17610053469361826754", "1768 210 11170492282448118838", "19315092 285 16269647932243104559", "19319366 153 17769082785750388156", "20775530 9 18187369860912786026", "21033650 10 16661195932802092324", "22907989 373 12829489298553862841", "23466295 7 18115039540424646259", "23559900 14 18334565876053014309", "23572383 38 18264476442214774362", "345986 75 17560806579813279577", "404807 14 18055924190911264103", "484985 159 18193272992507115023", "5104073 3 17772454722051364850", "5365585 94 18335422322913222230", "5486654 36 18268720424233604320", "58260988 647 18336827585100088491", "6695519 79 17475244968604948561", "9709674 26 18044084872914083349", "9981440 41 15839857379329910601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55616, 10, -2 }, { 1264, 10, -2 }, { 444, 10, -2 }, { 205, 10, -2 }, { 1207, 10, -2 }, { 2, 10, -1 }, { 73, 10, -2 }, { -1425, 10, -2 }, { -38, 10, -2 }, { 92, 10, -2 }, { 142, 10, -2 }, { -272, 10, -2 }, { -24, 10, -2 }, { 181, 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 { 1183874, 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 { 3113, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 144, 254, 145, 241, 117, 260, 124, 59, 95, 150, 16, 82, 130, 122, 215, 257, 97, 109, 239, 133, 228, 236, 57, 136, 280, 191, 206, 194, 141, 18, 156, 263, 242, 217, 273, 160, 177, 255, 17, 231, 39, 225, 10, 268, 229, 34, 93, 218, 199, 55, 249, 148, 40, 119, 86, 128, 19, 234, 161, 205, 72, 190, 75, 189, 11, 129, 114, 165, 209, 4, 46, 245, 247, 56, 138, 264, 158, 275, 37, 32, 74, 71, 142, 110, 172, 91, 54, 139, 186, 173, 220, 147, 68, 167, 279, 170, 88, 116, 184, 7, 188, 47, 102, 250, 21, 41, 131, 107, 182, 253, 222, 168, 58, 42, 149, 192, 151, 256, 12, 237, 274, 127, 210, 92, 212, 2, 73, 121, 43, 52, 53, 277, 104, 214, 197, 64, 77, 198, 126, 224, 181, 269, 61, 101, 235, 265, 140, 78, 262, 251, 87, 213, 63, 85, 243, 180, 118, 23, 171, 179, 155, 272, 281, 164, 99, 6, 38, 108, 81, 261, 240, 80, 230, 48, 166, 132, 233, 219, 89, 66, 169, 178, 113, 185, 26, 8, 238, 98, 276, 123, 201, 94, 69, 96, 100, 252, 208, 30, 112, 207, 203, 200, 105, 153, 60, 20, 187, 146, 35, 221, 115, 120, 5, 154, 103, 204, 226, 84, 227, 267, 271, 83, 223, 259, 111, 159, 135, 9, 195, 70, 246, 211, 65, 33, 157, 51, 193, 31, 176, 125, 36, 143, 248, 266, 79, 258, 216, 44, 175, 174, 137, 244, 202, 76, 163, 106, 29, 3, 50, 49, 28, 25, 24, 162, 13, 196, 27, 90, 134, 45, 270, 22, 14, 67, 183, 62, 232, 278, 152, 15 } } } } }, 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 { "38", "1 -0.18", "10 0.05", "11 -0.2", "12 -0.2", "13 0.48", "14 0.63", "15 0.3", "16 0.44", "17 -0.14", "18 0.43", "19 0.3", "2 -0.57", "20 -0.14", "21 0.62", "23 0.05", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.28", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "37 0.15", "4 -0.57", "40 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.51", "6 -0.51", "7 -0.34", "8 -0.3", "9 -0.34" } }, { 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 { 86, 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 { "7", "1 2 acceptor", "1 24 hydrophobe", "1 4 acceptor", "1 6 acceptor", "5 3 7 9 15 18 rings", "6 23 25 26 27 28 29 rings", "6 6 8 16 17 20 21 rings" } } }, count { heavy-atom 29, 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 1 } } }