PC-Compounds ::= { { id { id cid 57351894 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 3, 4, 5, 10, 13, 34, 38, 9, 15, 27, 8, 9, 13, 10, 14, 11, 12, 12, 24, 25, 16, 17, 26, 18, 19, 17, 28, 29, 21, 30, 22, 31, 21, 22, 23, 32, 33, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -38375, 10, -4 }, { 3052, 10, -4 }, { -46941, 10, -4 }, { -35416, 10, -4 }, { -4508, 10, -3 }, { 14668, 10, -4 }, { -9632, 10, -4 }, { -22254, 10, -4 }, { 1676, 10, -4 }, { -23195, 10, -4 }, { 557, 10, -4 }, { -11855, 10, -4 }, { -8691, 10, -4 }, { -33561, 10, -4 }, { 27465, 10, -4 }, { -20031, 10, -4 }, { -32442, 10, -4 }, { 38365, 10, -4 }, { 29274, 10, -4 }, { 52885, 10, -4 }, { 51075, 10, -4 }, { 41985, 10, -4 }, { 66473, 10, -4 }, { 9083, 10, -4 }, { -12284, 10, -4 }, { -43626, 10, -4 }, { 14754, 10, -4 }, { -19385, 10, -4 }, { -4128, 10, -3 }, { 37083, 10, -4 }, { 21034, 10, -4 }, { 59492, 10, -4 }, { 43284, 10, -4 }, { 1463, 10, -4 }, { 71606, 10, -4 }, { 6589, 10, -3 }, { 72532, 10, -4 }, { -56259, 10, -4 } }, y { { -18797, 10, -4 }, { 30943, 10, -4 }, { -14606, 10, -4 }, { -32975, 10, -4 }, { -13409, 10, -4 }, { 7694, 10, -4 }, { 10122, 10, -4 }, { 3865, 10, -4 }, { 2253, 10, -4 }, { -10076, 10, -4 }, { -11586, 10, -4 }, { -17739, 10, -4 }, { 24063, 10, -4 }, { 11733, 10, -4 }, { 2536, 10, -4 }, { 31725, 10, -4 }, { 25572, 10, -4 }, { 6737, 10, -4 }, { -6796, 10, -4 }, { -7724, 10, -4 }, { 1606, 10, -4 }, { -11926, 10, -4 }, { -13215, 10, -4 }, { -17861, 10, -4 }, { -28516, 10, -4 }, { 7801, 10, -4 }, { 16922, 10, -4 }, { 42522, 10, -4 }, { 31563, 10, -4 }, { 13999, 10, -4 }, { -10053, 10, -4 }, { 4967, 10, -4 }, { -19133, 10, -4 }, { 40443, 10, -4 }, { -6988, 10, -4 }, { -23459, 10, -4 }, { -13551, 10, -4 }, { -17824, 10, -4 } }, z { { 682, 10, -4 }, { -522, 10, -4 }, { -1256, 10, -3 }, { -403, 10, -4 }, { 12373, 10, -4 }, { -5028, 10, -4 }, { -784, 10, -4 }, { 575, 10, -4 }, { -3513, 10, -4 }, { -834, 10, -4 }, { -4881, 10, -4 }, { -3544, 10, -4 }, { 625, 10, -4 }, { 3305, 10, -4 }, { -2422, 10, -4 }, { 3337, 10, -4 }, { 4674, 10, -4 }, { -10046, 10, -4 }, { 7787, 10, -4 }, { 2751, 10, -4 }, { -7459, 10, -4 }, { 10373, 10, -4 }, { 5517, 10, -4 }, { -7328, 10, -4 }, { -4788, 10, -4 }, { 3997, 10, -4 }, { -9267, 10, -4 }, { 4415, 10, -4 }, { 6673, 10, -4 }, { -18033, 10, -4 }, { 14076, 10, -4 }, { -13457, 10, -4 }, { 18403, 10, -4 }, { 802, 10, -4 }, { 12911, 10, -4 }, { 935, 10, -3 }, { -3602, 10, -4 }, { -12744, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B1ED600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849409, 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 { 50837, 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 { "10319926 262 18199168639271640610", "10369192 42 16697210690073879368", "10411042 1 18267866262813247551", "10493431 412 18055928593463498721", "10616163 171 18410857625224669886", "10906281 52 18270130011447509517", "1100329 8 18412548708742552889", "11045515 52 17967810587116876573", "11315181 36 18259983773859245182", "11545043 162 18059851736807947122", "12107183 9 17758672244580402354", "12166972 35 17894911883815765207", "12236239 1 18041001718045904556", "12553582 1 18338799038917427835", "12616971 3 17676498207300916084", "12760667 363 18410289233400024063", "12788726 201 18337401516683329994", "13140716 1 18342182202153017025", "13167823 11 18333453123499772754", "13583140 156 17632000963076838270", "13782708 43 17561087999509582990", "13862211 1 18341048613938151423", "14420673 8 17906735804951131834", "14844126 61 18409729552037924371", "15042514 8 18410860923353202421", "15099037 37 18343587330288113285", "15196674 1 18410013243386492796", "15250474 111 18260820459185288786", "16087824 20 18340204078515503141", "16752209 62 18411972559678936278", "16992727 255 18191005830587741845", "17492 89 18408889503875048026", "18222031 100 18129657646579757279", "18927931 339 18342179959742017871", "19377110 9 18260264183874250304", "200 152 18040715887534609666", "21033648 29 17202463560194509682", "21065198 48 18334013878977944510", "21236236 1 18341892970116670677", "21267235 1 18335710450788941178", "21792934 111 18411973689677419665", "22182313 1 17845110492509849391", "2297311 6 18342750611056811622", "23402539 116 18343015597390354887", "23557571 272 18131082506132364612", "23559900 14 18339349885547592009", "25147074 1 18261972806951899460", "2748010 2 17762640399388659221", "3004659 81 17967806180749442574", "312423 11 18187376440997505140", "335352 9 18411418432516522349", "4214541 1 18409729517820441300", "4409770 3 18189326875878420461", "5104073 3 18413105053141294328", "5265222 85 18202285828020062606", "559249 180 18261388906010500539", "56633871 153 17467896486205271394", "573450 72 18335980879214917376", "5924683 9 18411696569544040378", "7097593 13 17899969440099282626", "7471813 234 18268421511257084084", "7970288 3 18338513170036907070", "9709674 26 18271249296561300158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44872, 10, -2 }, { 118, 10, -1 }, { 322, 10, -2 }, { 92, 10, -2 }, { 1565, 10, -2 }, { 112, 10, -2 }, { 1, 10, -2 }, { -592, 10, -2 }, { 13, 10, -1 }, { -477, 10, -2 }, { 22, 10, -2 }, { 19, 10, -2 }, { -17, 10, -2 }, { -113, 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 { 977377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2447, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 3, 7, 8, 2, 5, 6, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.49", "10 -0.01", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.14", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "38 0.5", "4 -0.65", "5 -0.65", "6 -0.6", "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 { 3, 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 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 1 3 4 5 anion", "6 15 18 19 20 21 22 rings", "6 7 8 13 14 16 17 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 14 } } }