PC-Compounds ::= { { id { id cid 53364497 }, 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 }, element { o, n, n, n, n, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 6, 10, 12, 4, 12, 16, 5, 19, 7, 11, 33, 8, 34, 35, 9, 36, 37, 10, 38, 39, 40, 41, 13, 42, 43, 14, 15, 17, 44, 18, 45, 19, 46, 20, 47, 20, 48, 21, 49, 22, 23, 24, 25, 26, 50, 28, 29, 27, 51, 27, 52, 53, 30, 54, 31, 55, 32, 56, 32, 57, 58 }, order { double, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 33, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -8729, 10, -4 }, { -21808, 10, -4 }, { 1212, 10, -4 }, { 1537, 10, -4 }, { 13909, 10, -4 }, { -27448, 10, -4 }, { -34783, 10, -4 }, { -44928, 10, -4 }, { -38353, 10, -4 }, { -31228, 10, -4 }, { -36439, 10, -4 }, { -10152, 10, -4 }, { -37962, 10, -4 }, { -28993, 10, -4 }, { -48349, 10, -4 }, { 13897, 10, -4 }, { -3041, 10, -3 }, { -49766, 10, -4 }, { 21613, 10, -4 }, { -40797, 10, -4 }, { 35602, 10, -4 }, { 40679, 10, -4 }, { 44259, 10, -4 }, { 32, 10, -1 }, { 54414, 10, -4 }, { 57996, 10, -4 }, { 63073, 10, -4 }, { 28933, 10, -4 }, { 26727, 10, -4 }, { 20591, 10, -4 }, { 18385, 10, -4 }, { 15318, 10, -4 }, { -19175, 10, -4 }, { -27304, 10, -4 }, { -39583, 10, -4 }, { -4908, 10, -3 }, { -53346, 10, -4 }, { -45877, 10, -4 }, { -31088, 10, -4 }, { -38429, 10, -4 }, { -25852, 10, -4 }, { -3207, 10, -3 }, { -46296, 10, -4 }, { -20835, 10, -4 }, { -55504, 10, -4 }, { 16096, 10, -4 }, { -23415, 10, -4 }, { -57872, 10, -4 }, { -41902, 10, -4 }, { 40537, 10, -4 }, { 58563, 10, -4 }, { 6474, 10, -3 }, { 73768, 10, -4 }, { 32958, 10, -4 }, { 29009, 10, -4 }, { 18197, 10, -4 }, { 14266, 10, -4 }, { 8814, 10, -4 } }, y { { -30521, 10, -4 }, { -2271, 10, -3 }, { -18066, 10, -4 }, { -13121, 10, -4 }, { -906, 10, -3 }, { -9649, 10, -4 }, { -11061, 10, -4 }, { -22481, 10, -4 }, { -3551, 10, -3 }, { -3393, 10, -3 }, { -3738, 10, -4 }, { -24078, 10, -4 }, { 11123, 10, -4 }, { 19758, 10, -4 }, { 16288, 10, -4 }, { -1789, 10, -3 }, { 33559, 10, -4 }, { 30089, 10, -4 }, { -11957, 10, -4 }, { 38723, 10, -4 }, { -9302, 10, -4 }, { 366, 10, -3 }, { -20068, 10, -4 }, { 15127, 10, -4 }, { 5855, 10, -4 }, { -17875, 10, -4 }, { -4912, 10, -4 }, { 19417, 10, -4 }, { 21855, 10, -4 }, { 30437, 10, -4 }, { 32873, 10, -4 }, { 37165, 10, -4 }, { -2633, 10, -4 }, { -1326, 10, -3 }, { -1753, 10, -4 }, { -23726, 10, -4 }, { -20109, 10, -4 }, { -43442, 10, -4 }, { -38619, 10, -4 }, { -32168, 10, -4 }, { -43167, 10, -4 }, { -5712, 10, -4 }, { -8522, 10, -4 }, { 1586, 10, -3 }, { 9702, 10, -4 }, { -21759, 10, -4 }, { 40281, 10, -4 }, { 34112, 10, -4 }, { 49468, 10, -4 }, { -30267, 10, -4 }, { 15888, 10, -4 }, { -26258, 10, -4 }, { -3205, 10, -4 }, { 14286, 10, -4 }, { 18635, 10, -4 }, { 33775, 10, -4 }, { 38104, 10, -4 }, { 45738, 10, -4 } }, z { { 195, 10, -2 }, { 1595, 10, -4 }, { 3725, 10, -4 }, { -8879, 10, -4 }, { -11443, 10, -4 }, { -2688, 10, -4 }, { -16092, 10, -4 }, { -16054, 10, -4 }, { -11617, 10, -4 }, { 1765, 10, -4 }, { 8256, 10, -4 }, { 9181, 10, -4 }, { 6688, 10, -4 }, { 12977, 10, -4 }, { -1057, 10, -4 }, { 907, 10, -3 }, { 11522, 10, -4 }, { -2514, 10, -4 }, { -587, 10, -4 }, { 3776, 10, -4 }, { 419, 10, -4 }, { -458, 10, -4 }, { 2336, 10, -4 }, { -2423, 10, -4 }, { 583, 10, -4 }, { 3377, 10, -4 }, { 2501, 10, -4 }, { -15336, 10, -4 }, { 8599, 10, -4 }, { -17227, 10, -4 }, { 6708, 10, -4 }, { -6205, 10, -4 }, { -4083, 10, -4 }, { -23835, 10, -4 }, { -19209, 10, -4 }, { -26121, 10, -4 }, { -9457, 10, -4 }, { -10921, 10, -4 }, { -19231, 10, -4 }, { 9839, 10, -4 }, { 4207, 10, -4 }, { 18144, 10, -4 }, { 8573, 10, -4 }, { 19009, 10, -4 }, { -5903, 10, -4 }, { 18929, 10, -4 }, { 16406, 10, -4 }, { -8519, 10, -4 }, { 2644, 10, -4 }, { 3004, 10, -4 }, { -72, 10, -4 }, { 486, 10, -3 }, { 331, 10, -3 }, { -24038, 10, -4 }, { 18732, 10, -4 }, { -27281, 10, -4 }, { 15289, 10, -4 }, { -7676, 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 "032E471100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 968331, 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 { 3045, 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 { "10439779 11 18340478972409833008", "10864689 126 17907019474228453972", "1100329 8 18337111168288569376", "11513181 2 18271818955353839190", "11763715 3 17760947524463940735", "12107183 9 18049153381037762690", "12107698 1 18342170111556159287", "12978246 48 18338528460478683625", "13122387 1 17545042598286147801", "14117953 113 18121221974228232437", "14251764 38 18338237192474767437", "14466204 15 18190181191600659696", "15064981 194 18261964054478443959", "15238133 3 18188221918410902534", "15297060 5 17629481883011126617", "15419009 47 18270116808264191994", "15781502 589 17324635592936402385", "17809404 112 16343430530901849989", "19311894 1 18340487755427600439", "19930381 70 17259901244306995801", "20764821 26 18337400434304540489", "21033648 29 17314208103161069087", "21133410 62 17970336020062049861", "2132832 1 18339348777482647703", "23227448 37 18341897377132859629", "23559900 14 18117830212974720090", "25265897 201 17843150055077759567", "338550 245 18335147478960120557", "3388396 114 17910102852577623445", "3493558 16 18343023267801148550", "392239 28 18190201103781369939", "4144715 1 18409460176021529122", "463206 1 18342459227338173025", "508706 21 18259980491897777445", "6086070 43 17606648505378482870", "6328613 192 18334024887048053532", "6700243 42 17270912720078627903" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63275, 10, -2 }, { 1281, 10, -2 }, { 559, 10, -2 }, { 139, 10, -2 }, { 627, 10, -2 }, { 217, 10, -2 }, { -24, 10, -2 }, { 3, 10, -1 }, { -42, 10, -2 }, { -534, 10, -2 }, { 6, 10, -2 }, { -69, 10, -2 }, { -5, 10, -2 }, { -24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1389403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 196, 12, 116, 39, 45, 183, 65, 252, 37, 160, 267, 117, 124, 109, 186, 274, 225, 127, 221, 38, 262, 107, 243, 147, 203, 248, 78, 244, 241, 122, 261, 191, 171, 249, 247, 123, 34, 189, 154, 139, 88, 98, 175, 47, 266, 17, 76, 231, 5, 144, 159, 235, 20, 84, 15, 56, 87, 89, 10, 276, 232, 218, 268, 25, 198, 102, 181, 121, 50, 165, 43, 120, 142, 23, 46, 264, 258, 74, 254, 230, 197, 101, 237, 136, 4, 126, 188, 208, 212, 270, 222, 202, 176, 213, 58, 229, 164, 13, 240, 269, 36, 128, 79, 41, 75, 104, 207, 81, 273, 28, 234, 40, 193, 206, 239, 226, 174, 115, 271, 242, 190, 66, 61, 194, 30, 18, 110, 179, 77, 172, 263, 100, 68, 21, 138, 210, 119, 52, 150, 204, 2, 57, 140, 209, 71, 169, 130, 170, 53, 96, 205, 97, 16, 245, 73, 228, 227, 151, 51, 145, 201, 60, 90, 236, 251, 95, 158, 92, 14, 153, 111, 166, 29, 250, 112, 214, 257, 256, 195, 19, 137, 3, 217, 259, 134, 42, 22, 118, 182, 54, 69, 199, 129, 185, 64, 26, 161, 80, 106, 200, 82, 125, 178, 238, 156, 211, 184, 99, 103, 141, 72, 162, 246, 152, 167, 146, 24, 59, 44, 85, 265, 83, 216, 220, 224, 192, 7, 105, 9, 253, 27, 215, 275, 168, 255, 113, 32, 70, 11, 272, 63, 86, 173, 148, 31, 8, 108, 260, 67, 91, 48, 94, 233, 157, 114, 33, 223, 177, 135, 49, 155, 131, 35, 93, 149, 133, 132, 187, 219, 277, 55, 143, 62, 163, 180 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.3", "11 0.14", "12 0.64", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.3", "17 -0.15", "18 -0.15", "19 0.17", "2 -0.66", "20 -0.15", "21 0.05", "23 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.56", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.42", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.23", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.3" } }, { 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 { 72, 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 { "6", "1 1 acceptor", "5 3 4 5 16 19 rings", "6 13 14 15 17 18 20 rings", "6 2 6 7 8 9 10 rings", "6 21 22 23 25 26 27 rings", "6 24 28 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }