PC-Compounds ::= { { id { id cid 20876331 }, 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, 59, 60 }, element { s, f, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 12, 28, 18, 26, 32, 29, 33, 8, 9, 10, 18, 19, 49, 11, 34, 35, 12, 13, 15, 36, 37, 38, 39, 16, 14, 40, 17, 18, 21, 22, 17, 41, 42, 20, 43, 44, 23, 45, 46, 24, 47, 25, 48, 26, 27, 28, 50, 28, 51, 30, 29, 52, 31, 31, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 5418, 10, -3 }, { -19767, 10, -4 }, { 6733, 10, -4 }, { -13988, 10, -4 }, { -56425, 10, -4 }, { 34563, 10, -4 }, { -395, 10, -3 }, { 47613, 10, -4 }, { 31972, 10, -4 }, { 25911, 10, -4 }, { 51194, 10, -4 }, { 40015, 10, -4 }, { 20986, 10, -4 }, { 18215, 10, -4 }, { 13718, 10, -4 }, { 37211, 10, -4 }, { 26358, 10, -4 }, { 6805, 10, -4 }, { -16071, 10, -4 }, { -26672, 10, -4 }, { 14433, 10, -4 }, { 169, 10, -3 }, { -31053, 10, -4 }, { 3122, 10, -4 }, { -9622, 10, -4 }, { -24485, 10, -4 }, { -41787, 10, -4 }, { -8906, 10, -4 }, { -4595, 10, -3 }, { -28649, 10, -4 }, { -39382, 10, -4 }, { -786, 10, -3 }, { -60154, 10, -4 }, { 55265, 10, -4 }, { 47424, 10, -4 }, { 23431, 10, -4 }, { 31133, 10, -4 }, { 4333, 10, -3 }, { 60349, 10, -4 }, { 14665, 10, -4 }, { 43435, 10, -4 }, { 2441, 10, -3 }, { -19775, 10, -4 }, { -1363, 10, -3 }, { -22993, 10, -4 }, { -35401, 10, -4 }, { 23615, 10, -4 }, { 1008, 10, -4 }, { -3836, 10, -4 }, { 3682, 10, -4 }, { -18994, 10, -4 }, { -4694, 10, -3 }, { -24017, 10, -4 }, { -4209, 10, -3 }, { -3299, 10, -4 }, { -1481, 10, -3 }, { 274, 10, -4 }, { -68642, 10, -4 }, { -52114, 10, -4 }, { -63588, 10, -4 } }, y { { -47, 10, -4 }, { 39419, 10, -4 }, { -41693, 10, -4 }, { -19669, 10, -4 }, { 8936, 10, -4 }, { 11341, 10, -4 }, { -21604, 10, -4 }, { 17463, 10, -4 }, { -1582, 10, -4 }, { 17664, 10, -4 }, { 17056, 10, -4 }, { -7888, 10, -4 }, { -9039, 10, -4 }, { -22021, 10, -4 }, { 23474, 10, -4 }, { -20992, 10, -4 }, { -28018, 10, -4 }, { -29258, 10, -4 }, { -27319, 10, -4 }, { -29788, 10, -4 }, { 28069, 10, -4 }, { 24265, 10, -4 }, { -17143, 10, -4 }, { 33454, 10, -4 }, { 29651, 10, -4 }, { -1269, 10, -3 }, { -9877, 10, -4 }, { 34247, 10, -4 }, { 1842, 10, -4 }, { -971, 10, -4 }, { 6295, 10, -4 }, { -14394, 10, -4 }, { 20818, 10, -4 }, { 12635, 10, -4 }, { 2801, 10, -3 }, { 10865, 10, -4 }, { 26024, 10, -4 }, { 21311, 10, -4 }, { 22775, 10, -4 }, { -4794, 10, -4 }, { -25842, 10, -4 }, { -38078, 10, -4 }, { -20343, 10, -4 }, { -36754, 10, -4 }, { -37026, 10, -4 }, { -34563, 10, -4 }, { 27885, 10, -4 }, { 20712, 10, -4 }, { -11511, 10, -4 }, { 3708, 10, -3 }, { 30254, 10, -4 }, { -13272, 10, -4 }, { 3098, 10, -4 }, { 15314, 10, -4 }, { -4613, 10, -4 }, { -14219, 10, -4 }, { -21205, 10, -4 }, { 25181, 10, -4 }, { 28257, 10, -4 }, { 18617, 10, -4 } }, z { { 14736, 10, -4 }, { 7437, 10, -4 }, { -8819, 10, -4 }, { 1562, 10, -3 }, { -4884, 10, -4 }, { -7424, 10, -4 }, { -13291, 10, -4 }, { -4996, 10, -4 }, { -2806, 10, -4 }, { -17317, 10, -4 }, { 9726, 10, -4 }, { 6991, 10, -4 }, { -7645, 10, -4 }, { -3252, 10, -4 }, { -10712, 10, -4 }, { 11325, 10, -4 }, { 6217, 10, -4 }, { -8641, 10, -4 }, { -18702, 10, -4 }, { -7995, 10, -4 }, { 2439, 10, -4 }, { -17731, 10, -4 }, { -1024, 10, -4 }, { 857, 10, -3 }, { -11601, 10, -4 }, { 10447, 10, -4 }, { -6178, 10, -4 }, { 155, 10, -3 }, { 137, 10, -4 }, { 16765, 10, -4 }, { 1161, 10, -3 }, { 27367, 10, -4 }, { 2079, 10, -4 }, { -11215, 10, -4 }, { -8012, 10, -4 }, { -25552, 10, -4 }, { -22165, 10, -4 }, { 16022, 10, -4 }, { 11532, 10, -4 }, { -15364, 10, -4 }, { 18821, 10, -4 }, { 9828, 10, -4 }, { -26295, 10, -4 }, { -237, 10, -2 }, { -613, 10, -4 }, { -1263, 10, -3 }, { 8174, 10, -4 }, { -27978, 10, -4 }, { -12308, 10, -4 }, { 18792, 10, -4 }, { -17054, 10, -4 }, { -15129, 10, -4 }, { 25688, 10, -4 }, { 16994, 10, -4 }, { 25486, 10, -4 }, { 35829, 10, -4 }, { 30081, 10, -4 }, { -3288, 10, -4 }, { 1931, 10, -4 }, { 12245, 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 "013E8C2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1131773, 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 { 45689, 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 { "10439779 11 18340480183336889161", "10708813 3 18198343063939905934", "11513181 2 17985275075325289519", "12107698 1 18191017894512513642", "12156800 1 17325706722749776017", "12422481 6 18334850593904021808", "12633257 1 17240760739563871178", "12788726 201 18337403659809259360", "13122387 1 18339090280633542749", "13560911 43 17618498126526146882", "13965767 371 18200891594881782114", "14117953 113 18269556044042851926", "14725015 67 17827920616252301161", "14790565 3 17901395811744979812", "14840074 17 18410581694802610640", "15003188 8 18413385432167977823", "15238133 3 18040723562778577814", "15297060 5 17632027419706552058", "15840311 113 17128193624819511257", "15975801 100 12607413186991996320", "19311894 1 17836960006418964102", "20511986 3 18340193176600648072", "20567600 299 18340769342215963617", "20715895 44 18196651796693549135", "20764821 26 18267007530809125620", "21133410 38 17770786715657371441", "21298829 104 18271810082247141777", "22113638 7 18339363092455735869", "25265897 201 17772220658575264775", "392239 28 18198318823983809704", "445580 8 18409733988733567030", "463206 1 18337392737638425305", "5171179 24 17768255604612348335", "6004065 56 18341320180936824645", "653340 110 18269834207705856712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64813, 10, -2 }, { 1051, 10, -2 }, { 524, 10, -2 }, { 183, 10, -2 }, { 262, 10, -2 }, { 84, 10, -2 }, { -38, 10, -2 }, { 273, 10, -2 }, { -261, 10, -2 }, { 47, 10, -2 }, { 11, 10, -1 }, { 1, 10, -2 }, { -43, 10, -2 }, { -107, 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 { 1382667, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3649, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 115, 86, 124, 35, 54, 192, 170, 26, 141, 138, 120, 118, 7, 144, 116, 181, 180, 23, 122, 139, 41, 133, 45, 164, 99, 106, 189, 112, 145, 131, 178, 166, 157, 108, 22, 65, 202, 199, 29, 179, 113, 81, 100, 186, 94, 64, 149, 12, 88, 200, 103, 42, 82, 161, 34, 193, 126, 3, 57, 153, 58, 95, 130, 97, 53, 175, 28, 156, 18, 15, 67, 140, 107, 172, 148, 60, 169, 184, 74, 85, 4, 137, 11, 121, 59, 36, 201, 151, 2, 188, 190, 78, 155, 20, 40, 136, 13, 50, 183, 109, 76, 105, 89, 14, 16, 198, 91, 96, 173, 102, 80, 185, 146, 132, 152, 55, 79, 128, 134, 92, 24, 49, 43, 83, 177, 125, 129, 182, 8, 6, 159, 63, 127, 56, 158, 73, 25, 191, 165, 75, 48, 52, 143, 69, 17, 171, 39, 47, 196, 154, 27, 38, 87, 195, 21, 93, 147, 62, 19, 167, 111, 90, 142, 32, 98, 176, 37, 10, 150, 104, 187, 70, 30, 114, 117, 66, 194, 174, 31, 61, 84, 68, 168, 163, 71, 197, 160, 162, 77, 44, 5, 135, 33, 46, 123, 51, 9, 119, 72, 110, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.33", "10 0.51", "11 0.23", "12 0.1", "13 -0.15", "14 0.09", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.54", "19 0.3", "2 -0.19", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.19", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.84", "7 -0.73", "8 0.37", "9 0.1" } }, { 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 { 98, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "6 1 6 8 9 11 12 rings", "6 15 21 22 24 25 28 rings", "6 23 26 27 29 30 31 rings", "6 9 12 13 14 16 17 rings" } } }, count { heavy-atom 33, 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 2 } } }