PC-Compounds ::= { { id { id cid 24794524 }, 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 }, element { f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 27, 28, 21, 5, 12, 13, 14, 43, 15, 17, 19, 14, 15, 14, 20, 10, 11, 33, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 16, 18, 20, 18, 21, 44, 22, 23, 45, 24, 25, 46, 26, 47, 28, 29, 27, 48, 27, 49, 30, 31, 50, 32, 51, 32, 52, 53 }, order { single, single, double, single, single, single, 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, double, double, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, 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, 50, 51, 52, 53 }, conformers { { x { { 11158, 10, -4 }, { 51171, 10, -4 }, { 35912, 10, -4 }, { -4453, 10, -3 }, { -42149, 10, -4 }, { 4771, 10, -4 }, { -19304, 10, -4 }, { -28225, 10, -4 }, { -5988, 10, -3 }, { -61172, 10, -4 }, { -46303, 10, -4 }, { -57907, 10, -4 }, { -43521, 10, -4 }, { -29187, 10, -4 }, { -7251, 10, -4 }, { -4717, 10, -4 }, { 14945, 10, -4 }, { 936, 10, -3 }, { 6385, 10, -4 }, { -15814, 10, -4 }, { 28888, 10, -4 }, { 12652, 10, -4 }, { 1731, 10, -4 }, { 36029, 10, -4 }, { 14266, 10, -4 }, { 3344, 10, -4 }, { 9611, 10, -4 }, { 46935, 10, -4 }, { 31724, 10, -4 }, { 53532, 10, -4 }, { 38322, 10, -4 }, { 49225, 10, -4 }, { -67843, 10, -4 }, { -61195, 10, -4 }, { -54382, 10, -4 }, { -71343, 10, -4 }, { -45968, 10, -4 }, { -38428, 10, -4 }, { -65606, 10, -4 }, { -58342, 10, -4 }, { -3346, 10, -3 }, { -50553, 10, -4 }, { -49665, 10, -4 }, { 14819, 10, -4 }, { -15173, 10, -4 }, { 16258, 10, -4 }, { -3108, 10, -4 }, { 19128, 10, -4 }, { -263, 10, -4 }, { 2332, 10, -3 }, { 62021, 10, -4 }, { 34981, 10, -4 }, { 54363, 10, -4 } }, y { { 45533, 10, -4 }, { 856, 10, -4 }, { -19922, 10, -4 }, { 539, 10, -4 }, { -13104, 10, -4 }, { -882, 10, -3 }, { -926, 10, -3 }, { -31639, 10, -4 }, { 22986, 10, -4 }, { 18273, 10, -4 }, { 19058, 10, -4 }, { 3381, 10, -4 }, { 4143, 10, -4 }, { -18271, 10, -4 }, { -15211, 10, -4 }, { -28764, 10, -4 }, { -17985, 10, -4 }, { -30432, 10, -4 }, { 4929, 10, -4 }, { -37029, 10, -4 }, { -14887, 10, -4 }, { 9641, 10, -4 }, { 13934, 10, -4 }, { -5536, 10, -4 }, { 23355, 10, -4 }, { 27652, 10, -4 }, { 32361, 10, -4 }, { 192, 10, -3 }, { -4341, 10, -4 }, { 10568, 10, -4 }, { 4309, 10, -4 }, { 11764, 10, -4 }, { 18463, 10, -4 }, { 33847, 10, -4 }, { 24095, 10, -4 }, { 20166, 10, -4 }, { 21497, 10, -4 }, { 24944, 10, -4 }, { -2497, 10, -4 }, { 656, 10, -4 }, { 2098, 10, -4 }, { -1715, 10, -4 }, { -19621, 10, -4 }, { -3972, 10, -3 }, { -47742, 10, -4 }, { 2796, 10, -4 }, { 10457, 10, -4 }, { 27027, 10, -4 }, { 34665, 10, -4 }, { -10107, 10, -4 }, { 16372, 10, -4 }, { 5227, 10, -4 }, { 18496, 10, -4 } }, z { { 12063, 10, -4 }, { 12481, 10, -4 }, { 13762, 10, -4 }, { 23, 10, -3 }, { 14, 10, -2 }, { 4311, 10, -4 }, { 3052, 10, -4 }, { -47, 10, -3 }, { -10203, 10, -4 }, { 425, 10, -3 }, { -15948, 10, -4 }, { 555, 10, -3 }, { -13957, 10, -4 }, { 132, 10, -3 }, { 2836, 10, -4 }, { 1104, 10, -4 }, { 3578, 10, -4 }, { 1592, 10, -4 }, { 6274, 10, -4 }, { -588, 10, -4 }, { 4718, 10, -4 }, { 17811, 10, -4 }, { -3309, 10, -4 }, { -4678, 10, -4 }, { 19766, 10, -4 }, { -1353, 10, -4 }, { 10185, 10, -4 }, { -195, 10, -4 }, { -17892, 10, -4 }, { -8927, 10, -4 }, { -26623, 10, -4 }, { -22141, 10, -4 }, { -16242, 10, -4 }, { -1075, 10, -3 }, { 1061, 10, -3 }, { 786, 10, -3 }, { -26626, 10, -4 }, { -11071, 10, -4 }, { 365, 10, -4 }, { 1617, 10, -3 }, { -1782, 10, -3 }, { -2004, 10, -3 }, { -569, 10, -4 }, { 596, 10, -4 }, { -2025, 10, -4 }, { 2545, 10, -3 }, { -12405, 10, -4 }, { 28755, 10, -4 }, { -8819, 10, -4 }, { -21658, 10, -4 }, { -5436, 10, -4 }, { -36917, 10, -4 }, { -28939, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017A559C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 918351, 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 { 40715, 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 { "10165383 225 18335713736855329469", "10675989 125 18265901250455140198", "11273773 38 18335703789548113317", "11578080 2 18192432085704461284", "12293681 160 18338252526204339832", "12422481 6 17241037721740799830", "12788726 201 18270405975522327752", "13690498 29 18053675951097810343", "13944108 23 17977663109525316773", "14114211 80 18341063917396847703", "144659 39 16299492891305202117", "14790565 3 18337959982743992497", "14955137 171 17765761070806900386", "15081414 286 18270968938402563339", "15210252 30 18334584550876954004", "15238133 3 18407757054074078698", "15475509 8 17701567067670751049", "1601671 61 18411134723276050883", "16992727 255 18262251005390751076", "17349148 13 10807939275349851587", "18608769 82 18334300907595678691", "19319366 153 17967246468895602979", "20642791 105 17760070831881434770", "20642791 239 18266196074454055192", "20715895 44 18115020792992359766", "20764821 26 18263624286317246325", "20771845 165 16899910176638797124", "23559900 14 17987520492875802768", "3493558 16 17023769899186834565", "350125 39 18337676420977626619", "46194498 28 17772474744281758399", "508706 21 18266452295017647479", "5252454 2 18261385642521112679", "7808743 9 18187368744426958983" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61322, 10, -2 }, { 1243, 10, -2 }, { 432, 10, -2 }, { 176, 10, -2 }, { 1101, 10, -2 }, { 5, 10, -2 }, { -58, 10, -2 }, { -585, 10, -2 }, { -471, 10, -2 }, { 16, 10, -1 }, { 12, 10, -1 }, { -188, 10, -2 }, { -118, 10, -2 }, { 35, 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 { 1361407, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 182, 156, 102, 111, 159, 83, 126, 123, 43, 173, 23, 69, 7, 86, 151, 54, 157, 142, 74, 106, 143, 92, 31, 169, 78, 113, 88, 121, 124, 104, 76, 109, 34, 129, 90, 101, 56, 93, 16, 25, 18, 67, 62, 28, 152, 176, 94, 29, 188, 46, 116, 166, 95, 68, 84, 180, 110, 167, 168, 30, 50, 165, 82, 171, 91, 175, 183, 155, 194, 108, 65, 195, 118, 185, 191, 162, 39, 141, 55, 98, 137, 135, 186, 51, 4, 33, 139, 73, 144, 2, 12, 134, 21, 15, 147, 125, 8, 36, 179, 120, 75, 48, 119, 122, 53, 172, 6, 26, 42, 145, 9, 35, 11, 103, 5, 150, 138, 57, 105, 184, 71, 193, 49, 112, 140, 115, 160, 189, 10, 132, 45, 77, 107, 61, 89, 149, 163, 190, 60, 24, 32, 130, 22, 114, 3, 38, 192, 79, 187, 133, 99, 14, 161, 128, 153, 178, 81, 80, 164, 85, 66, 58, 70, 117, 87, 17, 40, 96, 72, 146, 170, 64, 47, 127, 59, 177, 154, 27, 52, 20, 158, 131, 100, 44, 37, 97, 13, 181, 41, 63, 136, 174, 148 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "12 0.27", "13 0.27", "14 0.72", "15 0.11", "17 -0.24", "18 -0.15", "19 -0.02", "2 -0.19", "20 0.16", "21 0.57", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.19", "28 0.19", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.53", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.33", "7 -0.57", "8 -0.62" } }, { 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 { 62, 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 3 acceptor", "1 5 donor", "4 5 7 8 14 cation", "5 6 15 16 17 18 rings", "6 19 22 23 25 26 27 rings", "6 24 28 29 30 31 32 rings", "6 4 9 10 11 12 13 rings", "6 7 8 14 15 16 20 rings" } } }, count { heavy-atom 32, 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 6 } } }