PC-Compounds ::= { { id { id cid 68353067 }, 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 { s, o, o, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25 }, aid2 { 8, 11, 9, 18, 15, 25, 8, 12, 13, 18, 33, 16, 23, 36, 8, 10, 14, 10, 15, 26, 12, 19, 20, 16, 27, 28, 17, 29, 17, 30, 31, 32, 24, 21, 34, 22, 35, 22, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 33607, 10, -4 }, { -28896, 10, -4 }, { -2874, 10, -3 }, { 20927, 10, -4 }, { -34179, 10, -4 }, { -37107, 10, -4 }, { 7031, 10, -4 }, { 19496, 10, -4 }, { -17126, 10, -4 }, { -5086, 10, -4 }, { 42719, 10, -4 }, { 34194, 10, -4 }, { -33887, 10, -4 }, { 7109, 10, -4 }, { -17049, 10, -4 }, { -37087, 10, -4 }, { -4932, 10, -4 }, { -31526, 10, -4 }, { 56425, 10, -4 }, { 39604, 10, -4 }, { 61523, 10, -4 }, { 53239, 10, -4 }, { -40534, 10, -4 }, { -31946, 10, -4 }, { -27778, 10, -4 }, { -522, 10, -3 }, { -41222, 10, -4 }, { -23979, 10, -4 }, { 16179, 10, -4 }, { -29702, 10, -4 }, { -46916, 10, -4 }, { -4115, 10, -4 }, { -36322, 10, -4 }, { 62952, 10, -4 }, { 33223, 10, -4 }, { -27901, 10, -4 }, { 72104, 10, -4 }, { 57382, 10, -4 }, { -40537, 10, -4 }, { -33292, 10, -4 }, { -50549, 10, -4 }, { -30159, 10, -4 }, { -34183, 10, -4 }, { -38002, 10, -4 }, { -23077, 10, -4 }, { -22827, 10, -4 } }, y { { 14192, 10, -4 }, { 7468, 10, -4 }, { 35074, 10, -4 }, { -5186, 10, -4 }, { -1341, 10, -3 }, { -42922, 10, -4 }, { 1408, 10, -3 }, { 6824, 10, -4 }, { 14257, 10, -4 }, { 7242, 10, -4 }, { 223, 10, -4 }, { -9111, 10, -4 }, { -20744, 10, -4 }, { 27934, 10, -4 }, { 28109, 10, -4 }, { -35401, 10, -4 }, { 34948, 10, -4 }, { 41, 10, -4 }, { -2294, 10, -4 }, { -21391, 10, -4 }, { -14524, 10, -4 }, { -23963, 10, -4 }, { -5688, 10, -3 }, { 6231, 10, -4 }, { 49206, 10, -4 }, { -3573, 10, -4 }, { -16492, 10, -4 }, { -19855, 10, -4 }, { 33877, 10, -4 }, { -39584, 10, -4 }, { -36126, 10, -4 }, { 45695, 10, -4 }, { -18509, 10, -4 }, { 5028, 10, -4 }, { -28836, 10, -4 }, { -42374, 10, -4 }, { -16671, 10, -4 }, { -33421, 10, -4 }, { -62278, 10, -4 }, { -61741, 10, -4 }, { -57839, 10, -4 }, { 16886, 10, -4 }, { 737, 10, -4 }, { 53114, 10, -4 }, { 51831, 10, -4 }, { 53954, 10, -4 } }, z { { -7268, 10, -4 }, { -349, 10, -4 }, { -3589, 10, -4 }, { 4088, 10, -4 }, { 9702, 10, -4 }, { -1255, 10, -3 }, { -1671, 10, -4 }, { -1009, 10, -4 }, { -1322, 10, -4 }, { -683, 10, -4 }, { -2893, 10, -4 }, { 308, 10, -3 }, { -2707, 10, -4 }, { -3298, 10, -4 }, { -295, 10, -3 }, { -65, 10, -4 }, { -394, 10, -3 }, { 11265, 10, -4 }, { -4623, 10, -4 }, { 7468, 10, -4 }, { -191, 10, -4 }, { 5779, 10, -4 }, { -10204, 10, -4 }, { 23193, 10, -4 }, { -5264, 10, -4 }, { 471, 10, -4 }, { -9666, 10, -4 }, { -7321, 10, -4 }, { -3859, 10, -4 }, { 6893, 10, -4 }, { 4766, 10, -4 }, { -5154, 10, -4 }, { 18226, 10, -4 }, { -9275, 10, -4 }, { 12145, 10, -4 }, { -16898, 10, -4 }, { -1434, 10, -4 }, { 9164, 10, -4 }, { -19725, 10, -4 }, { -3585, 10, -4 }, { -5884, 10, -4 }, { 24158, 10, -4 }, { 32283, 10, -4 }, { -5581, 10, -4 }, { -14803, 10, -4 }, { 3275, 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 "0412FC2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735642, 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 { 50821, 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 { "10448021 39 17765988781520513391", "10483366 6 18337935811500994453", "10616163 171 18190746332340868706", "10622 236 17912921983580831847", "10928967 22 18337690658208773786", "11014199 57 18267304407564998155", "11069576 57 17405136821963328679", "11227688 84 17756734161509056298", "11315621 246 18339656559651180510", "11552529 35 18272092686193064000", "12107183 9 18269289022781618315", "13009979 54 17914910952648681451", "13103583 49 18129679542069552120", "13911987 19 17248945663009037276", "14117953 113 18342178860863678839", "14429380 30 18264489662351692186", "14659021 117 18261386784628972954", "14844126 61 18262520286438142209", "15196674 1 18116157671553334008", "15250474 111 18188762835087734490", "15803439 3 17537122915020592221", "19141452 34 18341059544793079841", "20621476 51 18412262856571532267", "20775530 9 18265897045745740867", "21065198 57 18263083215460448104", "21133410 171 17540761361674020386", "23379529 103 18269847423921580878", "23559900 14 18191863428071721808", "23598288 3 18261404294968109925", "25019877 29 17974572386571354973", "3246872 21 18338231669496146994", "3383291 50 18267012857053583329", "397830 11 18200858627519927058", "4017518 198 17834671600103590879", "4073 2 17750530473046530960", "4214541 1 18044098952017878580", "463206 1 18189341345153781259", "484985 159 18336816512147015599", "5104073 3 18189055288248741448", "559249 180 17825951420907810240", "56633871 153 18340498832612968075", "7970288 3 18267301126089074183", "9709674 26 18049444743112674844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49166, 10, -2 }, { 1198, 10, -2 }, { 676, 10, -2 }, { 113, 10, -2 }, { 1404, 10, -2 }, { 379, 10, -2 }, { -47, 10, -2 }, { 1231, 10, -2 }, { -26, 10, -2 }, { -1283, 10, -2 }, { 304, 10, -2 }, { -111, 10, -2 }, { 37, 10, -2 }, { -216, 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 { 1037415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2783, 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, 30, 61, 57, 40, 87, 168, 12, 120, 80, 162, 10, 128, 101, 37, 149, 160, 76, 167, 159, 130, 52, 18, 19, 154, 24, 142, 35, 96, 93, 78, 7, 100, 39, 129, 141, 3, 79, 156, 9, 115, 97, 126, 33, 112, 22, 151, 51, 60, 102, 21, 72, 31, 58, 73, 42, 163, 98, 27, 45, 6, 95, 158, 46, 77, 34, 50, 55, 85, 88, 36, 69, 147, 136, 155, 43, 145, 110, 16, 166, 134, 62, 139, 59, 11, 114, 146, 106, 144, 152, 86, 123, 148, 111, 140, 161, 20, 71, 89, 165, 47, 113, 25, 157, 63, 28, 56, 65, 23, 83, 127, 119, 108, 82, 133, 44, 75, 48, 70, 92, 131, 84, 91, 132, 8, 137, 54, 81, 74, 138, 122, 49, 66, 17, 150, 94, 118, 117, 29, 107, 13, 67, 135, 15, 90, 109, 103, 2, 153, 124, 104, 41, 116, 125, 26, 53, 105, 68, 5, 32, 64, 164, 121, 38, 4, 143, 14, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.15", "11 0.04", "12 0.23", "13 0.37", "14 -0.15", "15 0.08", "16 0.27", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.16", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.27", "24 -0.3", "25 0.28", "26 0.15", "29 0.15", "3 -0.36", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.36", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "5 -0.87", "6 -0.9", "7 0.05", "8 0.33", "9 0.08" } }, { 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 { 8, 10, 0 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "5 1 4 8 11 12 rings", "6 11 12 19 20 21 22 rings", "6 7 9 10 14 15 17 rings" } } }, count { heavy-atom 25, 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 } } }