PC-Compounds ::= { { id { id cid 20957179 }, 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, 61, 62 }, element { o, o, o, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 29, 30, 31, 31, 31 }, aid2 { 11, 16, 11, 17, 25, 14, 15, 18, 19, 20, 24, 21, 22, 25, 8, 18, 28, 29, 10, 28, 29, 12, 13, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 17, 40, 41, 42, 43, 23, 21, 44, 45, 22, 46, 47, 48, 49, 50, 51, 30, 52, 31, 53, 54, 26, 27, 55, 56, 28, 57, 58, 30, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, 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, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 45698, 10, -4 }, { 45828, 10, -4 }, { -30298, 10, -4 }, { 30679, 10, -4 }, { -58176, 10, -4 }, { -42413, 10, -4 }, { 13389, 10, -4 }, { 8494, 10, -4 }, { -4618, 10, -4 }, { 6309, 10, -4 }, { 42196, 10, -4 }, { 49806, 10, -4 }, { 27073, 10, -4 }, { 45188, 10, -4 }, { 22828, 10, -4 }, { 54065, 10, -4 }, { 48828, 10, -4 }, { 24865, 10, -4 }, { -4814, 10, -3 }, { -53857, 10, -4 }, { -45763, 10, -4 }, { -51653, 10, -4 }, { 31975, 10, -4 }, { -60595, 10, -4 }, { -32213, 10, -4 }, { -23089, 10, -4 }, { -1235, 10, -3 }, { -3145, 10, -4 }, { 14107, 10, -4 }, { 26397, 10, -4 }, { -71417, 10, -4 }, { 48399, 10, -4 }, { 60576, 10, -4 }, { 2167, 10, -3 }, { 24115, 10, -4 }, { 5061, 10, -3 }, { 48021, 10, -4 }, { 24415, 10, -4 }, { 12066, 10, -4 }, { 53446, 10, -4 }, { 64384, 10, -4 }, { 39525, 10, -4 }, { 56042, 10, -4 }, { -51564, 10, -4 }, { -38646, 10, -4 }, { -4461, 10, -3 }, { -61438, 10, -4 }, { -37976, 10, -4 }, { -54845, 10, -4 }, { -61104, 10, -4 }, { -47923, 10, -4 }, { 41183, 10, -4 }, { -51455, 10, -4 }, { -64022, 10, -4 }, { -29018, 10, -4 }, { -18234, 10, -4 }, { -17302, 10, -4 }, { -6678, 10, -4 }, { 31104, 10, -4 }, { -74692, 10, -4 }, { -67868, 10, -4 }, { -80226, 10, -4 } }, y { { 31243, 10, -4 }, { 30523, 10, -4 }, { -6703, 10, -4 }, { -1089, 10, -4 }, { 18328, 10, -4 }, { -1091, 10, -4 }, { -14839, 10, -4 }, { -27482, 10, -4 }, { -44719, 10, -4 }, { -48989, 10, -4 }, { 23384, 10, -4 }, { 10081, 10, -4 }, { 20875, 10, -4 }, { 568, 10, -4 }, { 11209, 10, -4 }, { 41615, 10, -4 }, { 43746, 10, -4 }, { -13295, 10, -4 }, { 1033, 10, -3 }, { 20785, 10, -4 }, { -3055, 10, -4 }, { 7601, 10, -4 }, { -24698, 10, -4 }, { 30966, 10, -4 }, { -7669, 10, -4 }, { -16401, 10, -4 }, { -23, 10, -1 }, { -31855, 10, -4 }, { -38577, 10, -4 }, { -36854, 10, -4 }, { 39061, 10, -4 }, { 5362, 10, -4 }, { 11869, 10, -4 }, { 30339, 10, -4 }, { 16863, 10, -4 }, { -8817, 10, -4 }, { 4399, 10, -4 }, { 15761, 10, -4 }, { 9308, 10, -4 }, { 50531, 10, -4 }, { 37942, 10, -4 }, { 49526, 10, -4 }, { 48528, 10, -4 }, { 8307, 10, -4 }, { 15804, 10, -4 }, { 26706, 10, -4 }, { 26239, 10, -4 }, { -8552, 10, -4 }, { -9201, 10, -4 }, { 2128, 10, -4 }, { 9611, 10, -4 }, { -23064, 10, -4 }, { 36982, 10, -4 }, { 28844, 10, -4 }, { -24203, 10, -4 }, { -1027, 10, -3 }, { -28948, 10, -4 }, { -15273, 10, -4 }, { -45283, 10, -4 }, { 4718, 10, -3 }, { 43773, 10, -4 }, { 32962, 10, -4 } }, z { { 1534, 10, -3 }, { -8119, 10, -4 }, { 24751, 10, -4 }, { -6184, 10, -4 }, { -8228, 10, -4 }, { 5744, 10, -4 }, { 445, 10, -4 }, { 238, 10, -4 }, { 3641, 10, -4 }, { -3626, 10, -4 }, { 3831, 10, -4 }, { 4221, 10, -4 }, { 3969, 10, -4 }, { -681, 10, -3 }, { -7077, 10, -4 }, { 10246, 10, -4 }, { -3683, 10, -4 }, { -5758, 10, -4 }, { -15404, 10, -4 }, { 5608, 10, -4 }, { -8391, 10, -4 }, { 13014, 10, -4 }, { -12546, 10, -4 }, { -15174, 10, -4 }, { 12603, 10, -4 }, { 4363, 10, -4 }, { 13231, 10, -4 }, { 5863, 10, -4 }, { -5622, 10, -4 }, { -12252, 10, -4 }, { -8234, 10, -4 }, { 14034, 10, -4 }, { 3151, 10, -4 }, { 2735, 10, -4 }, { 13751, 10, -4 }, { -5274, 10, -4 }, { -16684, 10, -4 }, { -16929, 10, -4 }, { -6248, 10, -4 }, { 16531, 10, -4 }, { 10162, 10, -4 }, { -3658, 10, -4 }, { -10353, 10, -4 }, { -25623, 10, -4 }, { -16123, 10, -4 }, { 5793, 10, -4 }, { 11314, 10, -4 }, { -13709, 10, -4 }, { -8695, 10, -4 }, { 14051, 10, -4 }, { 23111, 10, -4 }, { -17995, 10, -4 }, { -16007, 10, -4 }, { -25376, 10, -4 }, { -546, 10, -4 }, { -3317, 10, -4 }, { 21024, 10, -4 }, { 18581, 10, -4 }, { -17181, 10, -4 }, { -14826, 10, -4 }, { 981, 10, -4 }, { -5958, 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 "013FC7FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 672912, 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 { 63565, 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 { "10675989 125 18339359635207945073", "10838868 217 18341040900815178448", "10904742 38 18335694000816420817", "10937287 8 18340205288255967879", "11059845 2 18124570215595758936", "11112241 14 18408317779551016925", "11374522 34 18192433202333213357", "11386260 185 17909261382969593455", "11479125 193 18412261732033646073", "11720765 8 17978223859764152042", "12107183 9 18336816603068997866", "12422481 6 17822568412749960692", "12769317 202 18341894065122588219", "13944108 23 18191872219305274692", "14251764 30 9439414544047261913", "14848178 96 18343027709040023442", "14932701 244 18126277791176498551", "14950920 106 11386369210567162477", "15264996 163 16750158285888102933", "15320295 44 18201708545365181583", "15326921 28 18053933233077260200", "15444296 8 16329927140918167479", "15530120 55 17773856684975575557", "15721738 15 18272645740431916769", "16988056 13 18123192299217843286", "1768 210 18270110348738912933", "17899979 129 18340207367452318173", "19053607 189 18339349850998443545", "19246450 95 18337372934483143098", "20715895 44 18337104570949394451", "21033648 29 17677348104077593511", "21388113 180 18408603690548520461", "22122407 14 17979929216106757937", "23522609 53 17559969736618594929", "23569914 2 17389066042537895381", "2838139 119 18409445912002212991", "3418910 222 16390152439964471008", "376196 1 18408889537675766907", "3882209 13 17615397070229270650", "4371632 12 18410575068237519179", "44317340 157 18268149761114920667", "5047190 47 17904190431296321349", "550186 83 16371018372885492348", "59521099 67 17762888880020212163", "6371009 1 18272088267215158968", "7970288 3 9295292737585084481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58549, 10, -2 }, { 162, 10, -1 }, { 732, 10, -2 }, { 15, 10, -1 }, { 1929, 10, -2 }, { 136, 10, -2 }, { 32, 10, -2 }, { -2564, 10, -2 }, { -242, 10, -2 }, { -652, 10, -2 }, { -65, 10, -2 }, { 127, 10, -2 }, { -15, 10, -2 }, { 421, 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 { 124423, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3264, 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, 49, 43, 14, 28, 39, 31, 18, 52, 2, 23, 21, 26, 54, 24, 33, 42, 15, 17, 37, 50, 3, 47, 45, 40, 35, 22, 55, 6, 41, 10, 34, 53, 30, 8, 12, 13, 29, 38, 5, 25, 27, 32, 11, 16, 19, 9, 48, 44, 4, 20, 36, 7, 51, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 -0.34", "11 0.56", "14 0.37", "15 0.37", "16 0.28", "17 0.28", "18 0.49", "19 0.27", "2 -0.56", "20 0.27", "21 0.3", "22 0.3", "23 -0.14", "24 0.27", "25 0.57", "26 0.06", "27 0.18", "28 0.01", "29 0.14", "3 -0.57", "30 -0.11", "4 -0.79", "5 -0.81", "52 0.15", "59 0.15", "6 -0.66", "7 -0.65", "8 0.51", "9 -0.34" } }, { 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 { 9, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 7 18 cation", "3 8 10 29 cation", "3 8 9 28 cation", "5 1 2 11 16 17 rings", "5 8 9 10 28 29 rings", "6 4 11 12 13 14 15 rings", "6 5 6 19 20 21 22 rings", "6 7 8 18 23 29 30 rings" } } }, count { heavy-atom 31, 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 } } }