PC-Compounds ::= { { id { id cid 69766331 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 7, 17, 10, 38, 12, 39, 14, 17, 23, 24, 8, 11, 25, 9, 26, 27, 10, 28, 29, 12, 30, 13, 31, 32, 14, 33, 15, 34, 35, 16, 16, 36, 37, 18, 19, 20, 21, 40, 22, 41, 23, 42, 23, 43, 44, 45, 46 }, order { single, single, single, single, single, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 14, below 33, parity any, type tetrahedral }, planar { left 15, ltop 13, lbottom 36, right 16, rtop 37, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { -8146, 10, -4 }, { 29185, 10, -4 }, { 55234, 10, -4 }, { 63431, 10, -4 }, { -10603, 10, -4 }, { -69464, 10, -4 }, { 5885, 10, -4 }, { 13098, 10, -4 }, { 22738, 10, -4 }, { 34498, 10, -4 }, { 10036, 10, -4 }, { 448, 10, -2 }, { 23835, 10, -4 }, { 51721, 10, -4 }, { 34921, 10, -4 }, { 43709, 10, -4 }, { -15111, 10, -4 }, { -29431, 10, -4 }, { -39259, 10, -4 }, { -33057, 10, -4 }, { -5271, 10, -3 }, { -46509, 10, -4 }, { -56335, 10, -4 }, { -72464, 10, -4 }, { 7573, 10, -4 }, { 5782, 10, -4 }, { 18266, 10, -4 }, { 26481, 10, -4 }, { 16777, 10, -4 }, { 39734, 10, -4 }, { 2542, 10, -4 }, { 9291, 10, -4 }, { 40519, 10, -4 }, { 24058, 10, -4 }, { 25278, 10, -4 }, { 34828, 10, -4 }, { 44255, 10, -4 }, { 23149, 10, -4 }, { 58934, 10, -4 }, { -36599, 10, -4 }, { -25601, 10, -4 }, { -60322, 10, -4 }, { -48623, 10, -4 }, { -8335, 10, -3 }, { -68264, 10, -4 }, { -69403, 10, -4 } }, y { { 7214, 10, -4 }, { -28692, 10, -4 }, { -20278, 10, -4 }, { 185, 10, -3 }, { 596, 10, -4 }, { -3938, 10, -4 }, { 9317, 10, -4 }, { -4004, 10, -4 }, { -8226, 10, -4 }, { -171, 10, -2 }, { 212, 10, -2 }, { -10748, 10, -4 }, { 2741, 10, -3 }, { 1812, 10, -4 }, { 17624, 10, -4 }, { 14239, 10, -4 }, { 2849, 10, -4 }, { 1071, 10, -4 }, { 2824, 10, -4 }, { -2364, 10, -4 }, { 114, 10, -3 }, { -4048, 10, -4 }, { -2296, 10, -4 }, { -745, 10, -3 }, { 1243, 10, -3 }, { -12089, 10, -4 }, { -3358, 10, -4 }, { 376, 10, -4 }, { -13935, 10, -4 }, { -20684, 10, -4 }, { 29148, 10, -4 }, { 18188, 10, -4 }, { -8802, 10, -4 }, { 31392, 10, -4 }, { 35913, 10, -4 }, { 12433, 10, -4 }, { 19369, 10, -4 }, { -33062, 10, -4 }, { -22832, 10, -4 }, { 5527, 10, -4 }, { -3916, 10, -4 }, { 2524, 10, -4 }, { -6744, 10, -4 }, { -8342, 10, -4 }, { -17214, 10, -4 }, { 416, 10, -4 } }, z { { -1601, 10, -4 }, { -227, 10, -3 }, { -7627, 10, -4 }, { 3906, 10, -4 }, { 20309, 10, -4 }, { -4071, 10, -4 }, { 527, 10, -4 }, { -2488, 10, -4 }, { 8749, 10, -4 }, { 4248, 10, -4 }, { -843, 10, -3 }, { -5307, 10, -4 }, { -5727, 10, -4 }, { 135, 10, -4 }, { -796, 10, -3 }, { 1539, 10, -4 }, { 9186, 10, -4 }, { 569, 10, -3 }, { 15433, 10, -4 }, { -7335, 10, -4 }, { 12152, 10, -4 }, { -10615, 10, -4 }, { -871, 10, -4 }, { -17571, 10, -4 }, { 10916, 10, -4 }, { -3804, 10, -4 }, { -12103, 10, -4 }, { 14351, 10, -4 }, { 16005, 10, -4 }, { 132, 10, -2 }, { -7252, 10, -4 }, { -18968, 10, -4 }, { -15168, 10, -4 }, { 4488, 10, -4 }, { -12494, 10, -4 }, { -17503, 10, -4 }, { 11073, 10, -4 }, { 3977, 10, -4 }, { 997, 10, -4 }, { 25618, 10, -4 }, { -1509, 10, -3 }, { 19782, 10, -4 }, { -20907, 10, -4 }, { -18336, 10, -4 }, { -20217, 10, -4 }, { -24552, 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 "04288CBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 770632, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40616, 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 { "10670039 82 15357685358762251919", "12107183 9 17409102300251924291", "12166972 35 18131068247031372057", "12236239 1 17988927760310936897", "12516196 113 18272367564005179057", "12596602 18 17275106128630368576", "12623949 98 17559687135727839902", "12838862 33 18262795289917573828", "13402501 40 17676206887895211340", "13533116 47 18272653463014592808", "1361 2 18411702067155641298", "13668630 136 18342176674429639983", "13782708 43 17024043716716644921", "13914758 101 18411418385282931477", "14170010 4 18334011717823826781", "14681490 219 18333728005459656229", "14840074 17 18342460339354186718", "15183329 4 17458057158147411865", "17844677 252 18409733924261916229", "17857418 61 18202283610898623757", "1813 80 18270694051705075614", "18222031 100 18410855426227508962", "200 152 18413672404734696889", "20028762 73 18130788919649521230", "20511986 3 18060410322584036917", "20612939 158 18334860545327493877", "20645477 70 18261110781108046885", "21285901 2 17748824090433562572", "22061861 79 18186521012239737495", "221357 26 18113329804602723541", "2215653 11 17967816054557132433", "22224240 67 18343015632509871920", "23522609 53 17416993736166155953", "23559900 14 18187931728286386177", "29717793 49 18342461439018866397", "3004659 81 18343299253968020835", "3633792 109 18410286996402142189", "4098825 35 18409161088085018573", "42630746 31 18410858776555142292", "46194498 28 17895192233347728421", "5283156 175 18060140951568776493", "5283173 99 17604140411643668573", "59682541 52 18260537914771621319", "59755656 215 17385716998326708825", "67856867 119 18060136600129174193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 1707, 10, -2 }, { 208, 10, -2 }, { 133, 10, -2 }, { 1573, 10, -2 }, { 13, 10, -2 }, { -21, 10, -2 }, { -455, 10, -2 }, { 418, 10, -2 }, { -414, 10, -2 }, { 57, 10, -2 }, { 191, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 949474, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2593, 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, 62, 42, 70, 216, 234, 179, 72, 82, 209, 148, 252, 137, 201, 2, 104, 251, 64, 120, 20, 190, 204, 115, 34, 195, 172, 189, 237, 175, 85, 111, 249, 124, 238, 255, 147, 173, 16, 231, 27, 5, 142, 102, 207, 63, 89, 12, 97, 244, 118, 176, 54, 213, 192, 144, 9, 185, 197, 217, 50, 246, 93, 21, 214, 153, 154, 196, 100, 243, 219, 218, 61, 37, 242, 169, 171, 131, 32, 36, 241, 41, 116, 130, 229, 15, 208, 59, 224, 248, 168, 69, 152, 18, 65, 184, 155, 250, 7, 203, 126, 162, 117, 211, 17, 187, 30, 58, 75, 99, 138, 45, 227, 107, 254, 165, 164, 33, 161, 73, 53, 188, 51, 174, 110, 140, 48, 81, 10, 78, 114, 158, 186, 71, 121, 77, 4, 8, 90, 26, 139, 122, 113, 235, 194, 233, 129, 68, 87, 198, 170, 39, 92, 46, 25, 44, 135, 83, 182, 210, 151, 245, 106, 3, 57, 145, 191, 193, 43, 14, 74, 67, 108, 128, 223, 23, 221, 180, 228, 136, 38, 150, 222, 103, 29, 98, 52, 167, 156, 6, 112, 109, 101, 96, 84, 157, 159, 163, 236, 76, 247, 239, 22, 178, 232, 199, 19, 177, 119, 40, 31, 202, 66, 86, 24, 47, 123, 230, 88, 226, 80, 141, 240, 35, 13, 253, 105, 125, 28, 134, 160, 206, 166, 149, 220, 94, 95, 181, 79, 132, 60, 56, 146, 11, 183, 205, 225, 133, 91, 127, 215, 55, 49, 143, 200, 212 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.43", "10 0.28", "12 0.34", "13 0.14", "14 0.49", "15 -0.29", "16 -0.14", "17 0.63", "18 0.09", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.28", "3 -0.68", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.36", "7 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 18 19 20 21 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 31 } } }