PC-Compounds ::= { { id { id cid 15051716 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 27, 28, 29, 29, 29 }, aid2 { 10, 14, 14, 37, 20, 26, 19, 21, 28, 26, 27, 28, 12, 13, 19, 15, 18, 26, 44, 45, 13, 14, 30, 15, 31, 16, 32, 33, 17, 20, 34, 18, 21, 22, 23, 35, 36, 24, 25, 38, 39, 40, 41, 25, 42, 27, 43, 29, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, double, double, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 20, below 34, parity any, type tetrahedral } }, 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 }, conformers { { x { { -13599, 10, -4 }, { -22979, 10, -4 }, { 6316, 10, -4 }, { -46125, 10, -4 }, { 23988, 10, -4 }, { 15006, 10, -4 }, { 44964, 10, -4 }, { 1257, 10, -3 }, { -35118, 10, -4 }, { -7466, 10, -4 }, { 12451, 10, -4 }, { -22662, 10, -4 }, { -23866, 10, -4 }, { -15278, 10, -4 }, { -17376, 10, -4 }, { -1087, 10, -4 }, { 8386, 10, -4 }, { 486, 10, -3 }, { -46125, 10, -4 }, { 4901, 10, -4 }, { 20403, 10, -4 }, { 13431, 10, -4 }, { -58713, 10, -4 }, { 28874, 10, -4 }, { 25398, 10, -4 }, { 1156, 10, -3 }, { 34256, 10, -4 }, { 19289, 10, -4 }, { 2374, 10, -3 }, { -22513, 10, -4 }, { -24396, 10, -4 }, { -12893, 10, -4 }, { -24911, 10, -4 }, { -2099, 10, -4 }, { -1602, 10, -4 }, { 14708, 10, -4 }, { -32374, 10, -4 }, { 10757, 10, -4 }, { -66225, 10, -4 }, { -62411, 10, -4 }, { -56972, 10, -4 }, { 38153, 10, -4 }, { 30978, 10, -4 }, { 16123, 10, -4 }, { 9467, 10, -4 }, { 19723, 10, -4 }, { 19948, 10, -4 }, { 34657, 10, -4 } }, y { { -11351, 10, -4 }, { -18549, 10, -4 }, { -2734, 10, -3 }, { 22888, 10, -4 }, { 2078, 10, -4 }, { -46944, 10, -4 }, { 30055, 10, -4 }, { 21077, 10, -4 }, { 6638, 10, -4 }, { -124, 10, -4 }, { -4384, 10, -3 }, { 4905, 10, -4 }, { 1426, 10, -3 }, { -8255, 10, -4 }, { 10348, 10, -4 }, { -8113, 10, -4 }, { 68, 10, -3 }, { 4395, 10, -4 }, { 12565, 10, -4 }, { -22243, 10, -4 }, { 5283, 10, -4 }, { 12694, 10, -4 }, { 468, 10, -3 }, { 13484, 10, -4 }, { 17177, 10, -4 }, { -39984, 10, -4 }, { 25755, 10, -4 }, { 1108, 10, -3 }, { 6699, 10, -4 }, { 8751, 10, -4 }, { 2492, 10, -3 }, { 19105, 10, -4 }, { 647, 10, -3 }, { -4153, 10, -4 }, { -28796, 10, -4 }, { -22004, 10, -4 }, { -16743, 10, -4 }, { 15573, 10, -4 }, { 11223, 10, -4 }, { 885, 10, -4 }, { -3785, 10, -4 }, { 16962, 10, -4 }, { 28363, 10, -4 }, { -52931, 10, -4 }, { -37712, 10, -4 }, { -3229, 10, -4 }, { 13715, 10, -4 }, { 6632, 10, -4 } }, z { { -11859, 10, -4 }, { 8456, 10, -4 }, { -343, 10, -3 }, { 9697, 10, -4 }, { 18884, 10, -4 }, { 4947, 10, -4 }, { -17636, 10, -4 }, { 26411, 10, -4 }, { -2936, 10, -4 }, { -17805, 10, -4 }, { -17693, 10, -4 }, { 3988, 10, -4 }, { -7531, 10, -4 }, { 2169, 10, -4 }, { -20505, 10, -4 }, { 8628, 10, -4 }, { 588, 10, -4 }, { -12555, 10, -4 }, { 3037, 10, -4 }, { 9654, 10, -4 }, { 6127, 10, -4 }, { -19896, 10, -4 }, { 642, 10, -4 }, { -1315, 10, -4 }, { -14297, 10, -4 }, { -4546, 10, -4 }, { -22012, 10, -4 }, { 28575, 10, -4 }, { 42213, 10, -4 }, { 14097, 10, -4 }, { -5844, 10, -4 }, { -25334, 10, -4 }, { -27468, 10, -4 }, { 1881, 10, -3 }, { 15564, 10, -4 }, { 14548, 10, -4 }, { 6726, 10, -4 }, { -30041, 10, -4 }, { -3864, 10, -4 }, { 10205, 10, -4 }, { -6064, 10, -4 }, { 3169, 10, -4 }, { -32219, 10, -4 }, { -20298, 10, -4 }, { -25207, 10, -4 }, { 44385, 10, -4 }, { 49696, 10, -4 }, { 42687, 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 "00E5ABC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1009472, 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 { 51396, 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 { "10382601 240 17168146753729249860", "11582403 64 16197293426952480834", "12160290 23 17831836307613402223", "12788726 201 17760082217318230838", "13134695 92 17412726333827368081", "13583140 156 17916853656867051057", "14955137 171 17314212377270791344", "16945 1 18121241808165178247", "17980427 26 17414394443617549120", "1813 80 17621045261487601127", "18785283 64 18261398788925531526", "20600515 1 16159308328423122236", "22149856 69 18411706492147732843", "23352939 185 17833288419087294414", "23419403 2 17548950296743388716", "23559900 14 18045781192123356053", "2748010 2 17465915200141381551", "3552219 110 17552367575131803794", "59554788 248 17896297216800502813", "6442390 28 18268716189337847435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53491, 10, -2 }, { 709, 10, -2 }, { 425, 10, -2 }, { 299, 10, -2 }, { 961, 10, -2 }, { 673, 10, -2 }, { 304, 10, -2 }, { -669, 10, -2 }, { 41, 10, -2 }, { -362, 10, -2 }, { -222, 10, -2 }, { -36, 10, -1 }, { -133, 10, -2 }, { -96, 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 { 1163329, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2868, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 48, 12, 20, 32, 79, 40, 89, 8, 61, 70, 16, 71, 57, 28, 45, 35, 56, 26, 34, 66, 64, 46, 86, 17, 59, 4, 30, 82, 39, 41, 6, 78, 7, 63, 51, 69, 50, 23, 14, 58, 44, 80, 67, 76, 81, 31, 18, 27, 52, 68, 53, 72, 13, 37, 87, 88, 9, 77, 74, 54, 83, 29, 3, 24, 42, 75, 49, 10, 19, 22, 25, 21, 36, 85, 15, 33, 65, 5, 47, 38, 2, 55, 62, 73, 11, 43, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.26", "10 -0.49", "11 -0.8", "12 -0.05", "13 -0.05", "14 0.65", "15 0.46", "16 0.14", "17 -0.14", "18 0.1", "19 0.57", "2 -0.68", "20 0.28", "21 0.08", "22 -0.15", "23 0.06", "24 -0.15", "25 0.09", "26 0.78", "27 0.42", "28 0.66", "29 0.06", "3 -0.43", "30 0.1", "31 0.1", "37 0.4", "38 0.15", "4 -0.57", "42 0.15", "43 0.06", "44 0.37", "45 0.37", "5 -0.23", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.36" } }, { 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 { 78, 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 { "10", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 10 14 16 17 18 rings", "6 17 18 21 22 24 25 rings", "7 1 9 10 12 13 14 15 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }