PC-Compounds ::= { { id { id cid 6533531 }, 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 }, element { o, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 7, 8, 13, 18, 28, 16, 9, 10, 13, 14, 16, 41, 9, 11, 29, 10, 12, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 14, 15, 18, 42, 17, 20, 22, 24, 20, 21, 25, 43, 23, 26, 23, 44, 45, 27, 46, 47, 48, 49, 50, 51, 52, 28, 53, 54 }, order { single, single, double, single, single, double, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 12, below 30, parity any, type tetrahedral }, planar { left 14, ltop 6, lbottom 13, right 15, rtop 18, rbottom 42, parity same, type planar } }, 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 }, conformers { { x { { -45821, 10, -4 }, { -18067, 10, -4 }, { 8542, 10, -4 }, { 2391, 10, -4 }, { -2419, 10, -3 }, { 5253, 10, -4 }, { -47029, 10, -4 }, { -37283, 10, -4 }, { -33261, 10, -4 }, { -23331, 10, -4 }, { -56147, 10, -4 }, { -43653, 10, -4 }, { -17044, 10, -4 }, { -7531, 10, -4 }, { -12323, 10, -4 }, { 9509, 10, -4 }, { 23815, 10, -4 }, { -4437, 10, -4 }, { 43693, 10, -4 }, { 3027, 10, -3 }, { 50355, 10, -4 }, { 30171, 10, -4 }, { 43593, 10, -4 }, { -8559, 10, -4 }, { 50718, 10, -4 }, { 64722, 10, -4 }, { 275, 10, -3 }, { 12893, 10, -4 }, { -51767, 10, -4 }, { -36252, 10, -4 }, { -28727, 10, -4 }, { -34056, 10, -4 }, { -17074, 10, -4 }, { -18424, 10, -4 }, { -52057, 10, -4 }, { -65949, 10, -4 }, { -57569, 10, -4 }, { -53846, 10, -4 }, { -37823, 10, -4 }, { -44337, 10, -4 }, { 11916, 10, -4 }, { -22797, 10, -4 }, { 25206, 10, -4 }, { 2506, 10, -3 }, { 48636, 10, -4 }, { -18401, 10, -4 }, { 54158, 10, -4 }, { 4415, 10, -3 }, { 59275, 10, -4 }, { 70977, 10, -4 }, { 68391, 10, -4 }, { 66119, 10, -4 }, { 3423, 10, -4 }, { 23229, 10, -4 } }, y { { 15661, 10, -4 }, { 5779, 10, -4 }, { -30297, 10, -4 }, { 19157, 10, -4 }, { 9289, 10, -4 }, { -366, 10, -3 }, { 1782, 10, -3 }, { 4705, 10, -4 }, { 20293, 10, -4 }, { 641, 10, -3 }, { 29843, 10, -4 }, { -8743, 10, -4 }, { 305, 10, -3 }, { -7581, 10, -4 }, { -20069, 10, -4 }, { 9559, 10, -4 }, { 1193, 10, -3 }, { -31475, 10, -4 }, { 5392, 10, -4 }, { 3152, 10, -4 }, { 16363, 10, -4 }, { 22849, 10, -4 }, { 25091, 10, -4 }, { -445, 10, -2 }, { -4079, 10, -4 }, { 18971, 10, -4 }, { -52003, 10, -4 }, { -42907, 10, -4 }, { 9077, 10, -4 }, { 505, 10, -3 }, { 29358, 10, -4 }, { 21677, 10, -4 }, { -2295, 10, -4 }, { 15132, 10, -4 }, { 3876, 10, -3 }, { 28005, 10, -4 }, { 31992, 10, -4 }, { -927, 10, -3 }, { -16992, 10, -4 }, { -10335, 10, -4 }, { -11024, 10, -4 }, { -21869, 10, -4 }, { -5223, 10, -4 }, { 29705, 10, -4 }, { 33679, 10, -4 }, { -48292, 10, -4 }, { 1115, 10, -4 }, { -12216, 10, -4 }, { -8691, 10, -4 }, { 10643, 10, -4 }, { 28002, 10, -4 }, { 20455, 10, -4 }, { -62701, 10, -4 }, { -43749, 10, -4 } }, z { { 15262, 10, -4 }, { -23856, 10, -4 }, { -623, 10, -4 }, { -9142, 10, -4 }, { -1711, 10, -4 }, { -5616, 10, -4 }, { 1154, 10, -4 }, { 1876, 10, -3 }, { -4966, 10, -4 }, { 12655, 10, -4 }, { -897, 10, -4 }, { 15292, 10, -4 }, { -11884, 10, -4 }, { -8083, 10, -4 }, { -7625, 10, -4 }, { -6289, 10, -4 }, { -3035, 10, -4 }, { -4174, 10, -4 }, { 8482, 10, -4 }, { 542, 10, -3 }, { 3019, 10, -4 }, { -8568, 10, -4 }, { -5505, 10, -4 }, { -3931, 10, -4 }, { 17647, 10, -4 }, { 6152, 10, -4 }, { 87, 10, -4 }, { 1977, 10, -4 }, { -3447, 10, -4 }, { 2967, 10, -3 }, { -766, 10, -4 }, { -15795, 10, -4 }, { 14752, 10, -4 }, { 17149, 10, -4 }, { 3982, 10, -4 }, { 3636, 10, -4 }, { -11531, 10, -4 }, { 19259, 10, -4 }, { 1951, 10, -3 }, { 4487, 10, -4 }, { -3546, 10, -4 }, { -9968, 10, -4 }, { 10112, 10, -4 }, { -15261, 10, -4 }, { -9858, 10, -4 }, { -6305, 10, -4 }, { 2665, 10, -3 }, { 20917, 10, -4 }, { 1261, 10, -3 }, { 2779, 10, -4 }, { 1148, 10, -4 }, { 16909, 10, -4 }, { 1438, 10, -4 }, { 5001, 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 "0063B19B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 763687, 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 { 40601, 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 { "10074138 170 18123464144503388587", "10764073 3 17460307755174529717", "11036077 51 18339921644468309958", "11552529 35 17979911937067898522", "12160290 23 17841738475263045519", "12422481 6 18114180804779366178", "12655364 131 18197199365662994763", "12788726 201 18053935435820690726", "12839892 36 18336274521892214523", "13004483 165 17548982607682766335", "13140716 1 18338516344122740358", "13631057 29 17616244119995888476", "14363568 33 18050289172449303914", "14790565 3 18410012156295614940", "14856354 85 16588598616383840616", "14866123 147 18267022945689603658", "14955137 171 18049730607441467390", "15064986 96 18335985246738098938", "15230672 131 18335996316061135622", "15775530 1 17537147052272896405", "15842332 3 17680999809710680084", "15927050 60 18413669106369145190", "16728300 4 18040710385739682587", "17913733 40 18341341002637264361", "17980427 23 17676780854983358861", "1813 80 11602827873692566361", "18785283 64 18192429671341782570", "20642791 268 17339002936860992699", "21033648 29 18342730845043270768", "21120745 212 17472154241281483132", "23419403 2 17537996970803374735", "23559900 14 17825974536721971263", "244849 19 17608085369971461365", "283562 15 18269263742060834095", "3493558 16 17049355242597000337", "4403749 210 18336542836646453625", "5104073 3 18124300856822451960", "5171179 24 17688308984949432789", "5385378 56 18268436724506389577", "563151 74 18197795319004552601", "58807428 26 18411698760024977038", "5912855 24 17612040669572777178", "59755656 520 18341610438615045740", "6679774 75 18041289768687124578", "79837 15 18338518654577625827", "9981440 41 18410017624379709865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1156, 10, -2 }, { 553, 10, -2 }, { 149, 10, -2 }, { 658, 10, -2 }, { 1023, 10, -2 }, { -22, 10, -2 }, { -1373, 10, -2 }, { -523, 10, -2 }, { -107, 10, -2 }, { 78, 10, -2 }, { -81, 10, -2 }, { -32, 10, -2 }, { -58, 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 { 1161514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3006, 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, 87, 73, 106, 92, 134, 111, 94, 55, 137, 110, 101, 83, 14, 29, 74, 113, 130, 45, 102, 91, 81, 136, 115, 100, 86, 65, 131, 67, 109, 120, 59, 112, 108, 107, 72, 52, 53, 118, 80, 129, 103, 128, 124, 114, 126, 96, 44, 47, 78, 119, 104, 23, 98, 133, 135, 82, 121, 41, 58, 79, 90, 61, 105, 5, 123, 116, 64, 9, 10, 122, 132, 34, 39, 51, 43, 97, 54, 84, 49, 89, 40, 70, 99, 63, 48, 21, 71, 125, 85, 27, 22, 66, 13, 69, 33, 62, 11, 75, 12, 18, 93, 26, 36, 95, 35, 50, 68, 25, 37, 38, 77, 46, 127, 76, 57, 8, 15, 28, 32, 56, 42, 20, 60, 16, 7, 88, 117, 19, 31, 24, 30, 2, 4, 17, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "10 0.3", "13 0.62", "14 0.12", "15 -0.11", "16 0.54", "17 0.09", "18 0.09", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.14", "27 -0.15", "28 -0.01", "3 -0.28", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "53 0.15", "54 0.15", "6 -0.54", "7 0.28", "8 0.28", "9 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 3 18 24 27 28 rings", "6 1 5 7 8 9 10 rings", "6 17 19 20 21 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }