PC-Compounds ::= { { id { id cid 52375066 }, 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, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 17, 17, 18, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 19, 18, 24, 20, 25, 16, 20, 34, 9, 16, 10, 25, 38, 9, 11, 12, 19, 14, 15, 14, 28, 15, 29, 17, 20, 21, 30, 31, 18, 32, 22, 33, 23, 35, 23, 36, 37, 26, 39, 40, 27, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 1232, 10, -4 }, { -68048, 10, -4 }, { -19006, 10, -4 }, { 8099, 10, -3 }, { -17139, 10, -4 }, { 5976, 10, -4 }, { 66638, 10, -4 }, { 30533, 10, -4 }, { 18139, 10, -4 }, { 54605, 10, -4 }, { 41579, 10, -4 }, { 31523, 10, -4 }, { -38933, 10, -4 }, { 53615, 10, -4 }, { 43559, 10, -4 }, { -3638, 10, -4 }, { -4662, 10, -3 }, { -60543, 10, -4 }, { 17591, 10, -4 }, { -24095, 10, -4 }, { -45168, 10, -4 }, { -66779, 10, -4 }, { -5909, 10, -3 }, { -80771, 10, -4 }, { 7869, 10, -3 }, { -84243, 10, -4 }, { 89402, 10, -4 }, { 41135, 10, -4 }, { 23066, 10, -4 }, { 61711, 10, -4 }, { 44192, 10, -4 }, { -41904, 10, -4 }, { 25571, 10, -4 }, { -22557, 10, -4 }, { -39584, 10, -4 }, { -7758, 10, -3 }, { -63947, 10, -4 }, { 66551, 10, -4 }, { -88332, 10, -4 }, { -80722, 10, -4 }, { -94013, 10, -4 }, { -76694, 10, -4 }, { -84423, 10, -4 }, { 98732, 10, -4 }, { 86303, 10, -4 }, { 91112, 10, -4 } }, y { { 31528, 10, -4 }, { -18871, 10, -4 }, { -8752, 10, -4 }, { -4214, 10, -4 }, { 13793, 10, -4 }, { 7077, 10, -4 }, { -14558, 10, -4 }, { 6118, 10, -4 }, { 13205, 10, -4 }, { -7658, 10, -4 }, { 9606, 10, -4 }, { -426, 10, -3 }, { 2909, 10, -4 }, { 2719, 10, -4 }, { -11148, 10, -4 }, { 15786, 10, -4 }, { -8541, 10, -4 }, { -7701, 10, -4 }, { 26442, 10, -4 }, { 2018, 10, -4 }, { 15198, 10, -4 }, { 4588, 10, -4 }, { 16037, 10, -4 }, { -17095, 10, -4 }, { -12516, 10, -4 }, { -29601, 10, -4 }, { -22109, 10, -4 }, { 17512, 10, -4 }, { -7132, 10, -4 }, { 5957, 10, -4 }, { -19209, 10, -4 }, { -1818, 10, -3 }, { 33389, 10, -4 }, { 21989, 10, -4 }, { 24286, 10, -4 }, { 5626, 10, -4 }, { 25579, 10, -4 }, { -21985, 10, -4 }, { -15324, 10, -4 }, { -8717, 10, -4 }, { -28628, 10, -4 }, { -31583, 10, -4 }, { -38332, 10, -4 }, { -20038, 10, -4 }, { -32379, 10, -4 }, { -20948, 10, -4 } }, z { { 6098, 10, -4 }, { 439, 10, -4 }, { -6474, 10, -4 }, { 11034, 10, -4 }, { 16, 10, -3 }, { -82, 10, -3 }, { -4551, 10, -4 }, { -64, 10, -4 }, { 1481, 10, -4 }, { -3059, 10, -4 }, { 7707, 10, -4 }, { -9332, 10, -4 }, { -3631, 10, -4 }, { 621, 10, -3 }, { -1083, 10, -3 }, { 1308, 10, -4 }, { -1537, 10, -4 }, { -1606, 10, -4 }, { 531, 10, -3 }, { -3557, 10, -4 }, { -5794, 10, -4 }, { -377, 10, -3 }, { -5863, 10, -4 }, { 6649, 10, -4 }, { 23, 10, -2 }, { 1444, 10, -3 }, { -2247, 10, -4 }, { 15155, 10, -4 }, { -15535, 10, -4 }, { 126, 10, -2 }, { -18096, 10, -4 }, { 216, 10, -4 }, { 7539, 10, -4 }, { 273, 10, -3 }, { -7818, 10, -4 }, { -4196, 10, -4 }, { -7689, 10, -4 }, { -11512, 10, -4 }, { -1078, 10, -4 }, { 13735, 10, -4 }, { 19259, 10, -4 }, { 22121, 10, -4 }, { 7833, 10, -4 }, { 3068, 10, -4 }, { -125, 10, -4 }, { -12986, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031F2E1A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 786004, 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 { 40597, 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 { "10299344 5 17748827397352638470", "10411042 1 18412263926514566568", "10625338 86 13901912176451403899", "11456790 92 17489317421198511043", "11646440 116 17918277562589155505", "12758862 56 18411410713600701993", "13668630 136 18333447642520044904", "13673619 4 18260829319538952077", "13685833 64 18412826906284124385", "13782708 43 18335137644328245495", "14178184 131 18201154468471886655", "14420673 8 18410573998658968735", "15183329 4 15936407831926817904", "15419008 91 18265308703872357676", "15510800 12 18410020935314594266", "1818759 1 18408046216652027962", "1979834 28 17203335511137505620", "2026 5 18408322177112822475", "20771845 65 18341334470008850984", "21130990 3 18114752646249462251", "21150785 3 13334731371896916267", "21267235 1 18341895182299271124", "21365058 113 17676770967779058053", "21792934 111 18059564776567766504", "22224240 67 15769482172011807228", "23559900 14 18271515502676579057", "23569917 315 18267027155802552422", "23576562 1 12829787279301193507", "3004659 81 18260265240077605996", "3178227 256 18060142062968527542", "3383291 50 18411701010804839299", "4169191 19 8069758394960161831", "4461854 278 17561366197252336214", "465052 167 18273217512342576532", "5104073 3 16629394943191718095", "54039377 194 18410577279971850158", "5719381 82 18187367640720668859", "59682541 35 17989197145698488602", "6009941 240 18339640032569863909", "6138700 20 18411135810082001255", "636775 8 18410581660944078054", "6691757 9 15482663594628795653", "9962374 69 18130215082021725183", "999808 66 18335987549673908259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 2781, 10, -2 }, { 285, 10, -2 }, { 95, 10, -2 }, { 35, 10, -1 }, { 45, 10, -2 }, { 1, 10, -1 }, { -266, 10, -1 }, { 418, 10, -2 }, { -203, 10, -2 }, { 78, 10, -2 }, { -19, 10, -2 }, { -21, 10, -2 }, { 276, 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 { 1119916, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2947, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 19, 24, 13, 7, 29, 4, 23, 14, 9, 18, 16, 22, 26, 30, 21, 27, 20, 31, 17, 12, 6, 28, 3, 32, 15, 11, 5, 10, 1, 25 } } } } }, 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 -0.08", "10 0.12", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.44", "17 -0.15", "18 0.08", "19 -0.11", "2 -0.36", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.57", "27 0.06", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.57", "5 -0.49", "6 -0.57", "7 -0.55", "8 0.05", "9 0.17" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 1 6 9 16 19 rings", "6 13 17 18 21 22 23 rings", "6 8 10 11 12 14 15 rings" } } }, count { heavy-atom 27, 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 9 } } }