PC-Compounds ::= { { id { id cid 356604 }, 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 }, element { o, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32 }, aid2 { 14, 17, 29, 18, 30, 17, 18, 12, 13, 21, 15, 16, 22, 19, 27, 20, 28, 12, 14, 15, 17, 13, 14, 16, 18, 19, 33, 20, 34, 35, 36, 37, 38, 23, 24, 39, 40, 41, 42, 43, 44, 25, 45, 26, 46, 31, 47, 32, 48, 31, 49, 32, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 12, top 14, bottom 15, below 17, parity any, type tetrahedral }, tetrahedral { center 11, above 13, top 14, bottom 16, below 18, parity any, type tetrahedral }, tetrahedral { center 12, above 6, top 10, bottom 19, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 11, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 1, 10, -3 }, { 36179, 10, -4 }, { -36163, 10, -4 }, { 25839, 10, -4 }, { -25826, 10, -4 }, { 2, 10, -4 }, { 9, 10, -4 }, { 14936, 10, -4 }, { -14954, 10, -4 }, { 12723, 10, -4 }, { -12708, 10, -4 }, { 1277, 10, -3 }, { -12765, 10, -4 }, { 8, 10, -4 }, { 12166, 10, -4 }, { -12144, 10, -4 }, { 25465, 10, -4 }, { -25451, 10, -4 }, { 1779, 10, -3 }, { -17796, 10, -4 }, { -2, 10, -4 }, { 13, 10, -4 }, { 24836, 10, -4 }, { -24849, 10, -4 }, { 29239, 10, -4 }, { -29268, 10, -4 }, { 19377, 10, -4 }, { -19411, 10, -4 }, { 4899, 10, -3 }, { -48975, 10, -4 }, { 26499, 10, -4 }, { -26539, 10, -4 }, { 20295, 10, -4 }, { -20287, 10, -4 }, { 2085, 10, -3 }, { 12987, 10, -4 }, { -12954, 10, -4 }, { -20832, 10, -4 }, { -8742, 10, -4 }, { 8739, 10, -4 }, { -7, 10, -4 }, { -8772, 10, -4 }, { 18, 10, -4 }, { 8795, 10, -4 }, { 27013, 10, -4 }, { -2702, 10, -3 }, { 34809, 10, -4 }, { -34841, 10, -4 }, { 16969, 10, -4 }, { -17012, 10, -4 }, { 56647, 10, -4 }, { 49867, 10, -4 }, { 50502, 10, -4 }, { -5663, 10, -3 }, { -50499, 10, -4 }, { -49841, 10, -4 }, { 29832, 10, -4 }, { -29884, 10, -4 } }, y { { 11871, 10, -4 }, { 14177, 10, -4 }, { 14204, 10, -4 }, { 12958, 10, -4 }, { 12962, 10, -4 }, { 1257, 10, -4 }, { 29592, 10, -4 }, { -15433, 10, -4 }, { -1542, 10, -3 }, { 1335, 10, -3 }, { 13358, 10, -4 }, { 1694, 10, -4 }, { 1705, 10, -4 }, { 12557, 10, -4 }, { 27393, 10, -4 }, { 27403, 10, -4 }, { 13456, 10, -4 }, { 13466, 10, -4 }, { -12016, 10, -4 }, { -12002, 10, -4 }, { -563, 10, -3 }, { 42926, 10, -4 }, { -20075, 10, -4 }, { -20052, 10, -4 }, { -32434, 10, -4 }, { -32407, 10, -4 }, { -27521, 10, -4 }, { -27501, 10, -4 }, { 14351, 10, -4 }, { 14391, 10, -4 }, { -36305, 10, -4 }, { -36278, 10, -4 }, { 4869, 10, -4 }, { 4889, 10, -4 }, { 28641, 10, -4 }, { 35195, 10, -4 }, { 35203, 10, -4 }, { 2866, 10, -3 }, { -2812, 10, -4 }, { -2819, 10, -4 }, { -16511, 10, -4 }, { 44279, 10, -4 }, { 50855, 10, -4 }, { 44272, 10, -4 }, { -1699, 10, -3 }, { -16964, 10, -4 }, { -39033, 10, -4 }, { -39, 10, -1 }, { -30065, 10, -4 }, { -30046, 10, -4 }, { 14971, 10, -4 }, { 23107, 10, -4 }, { 513, 10, -3 }, { 15024, 10, -4 }, { 5168, 10, -4 }, { 23144, 10, -4 }, { -45893, 10, -4 }, { -45861, 10, -4 } }, z { { -21859, 10, -4 }, { -925, 10, -4 }, { -927, 10, -4 }, { -21547, 10, -4 }, { -21549, 10, -4 }, { 16666, 10, -4 }, { 13502, 10, -4 }, { -8219, 10, -4 }, { -8219, 10, -4 }, { -1256, 10, -4 }, { -1259, 10, -4 }, { 9279, 10, -4 }, { 9278, 10, -4 }, { -9603, 10, -4 }, { 5521, 10, -4 }, { 5514, 10, -4 }, { -9327, 10, -4 }, { -933, 10, -3 }, { 4545, 10, -4 }, { 4548, 10, -4 }, { 29434, 10, -4 }, { 19477, 10, -4 }, { 13343, 10, -4 }, { 13347, 10, -4 }, { 8743, 10, -4 }, { 8748, 10, -4 }, { -12335, 10, -4 }, { -12335, 10, -4 }, { -7298, 10, -4 }, { -73, 10, -2 }, { -4329, 10, -4 }, { -4326, 10, -4 }, { 16668, 10, -4 }, { 16667, 10, -4 }, { 12123, 10, -4 }, { -2197, 10, -4 }, { -2206, 10, -4 }, { 12111, 10, -4 }, { 35409, 10, -4 }, { 35411, 10, -4 }, { 28299, 10, -4 }, { 25883, 10, -4 }, { 11911, 10, -4 }, { 25888, 10, -4 }, { 23508, 10, -4 }, { 23513, 10, -4 }, { 15326, 10, -4 }, { 15333, 10, -4 }, { -22604, 10, -4 }, { -22605, 10, -4 }, { 48, 10, -3 }, { -13801, 10, -4 }, { -12991, 10, -4 }, { 478, 10, -4 }, { -12988, 10, -4 }, { -13808, 10, -4 }, { -813, 10, -3 }, { -8126, 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 "000570FC00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1095621, 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 { 57533, 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 17980190886293506037", "10863032 1 18409167714074499485", "1100329 8 18265890259860657087", "11578080 2 17916009347537163449", "12788726 201 17986392183260328080", "13140716 1 18339911667591396098", "13149001 5 18189881042327893423", "133893 2 15882070719060004763", "14955137 171 17041511322613138160", "15209289 33 17910972549163395970", "15219462 58 17131834222870948162", "16945 1 18408040714656763084", "17492 54 17681571241702264839", "17980427 23 17241885578999089444", "19591789 44 18051413160767944072", "20600515 1 17613109085183643576", "20691752 17 16732702735811756455", "20905425 154 18189048853601429498", "229495 10 17972068987287743073", "23419403 2 17609535698300598169", "23559900 14 18338508622240832842", "3027735 51 18190472729881235170", "3060560 45 17472404934407294739", "3380486 145 18337126647208059081", "3380486 77 17322072699328418411", "35225 105 16555961618850906723", "394222 165 14903903827245404131", "5265222 85 16754108831974531654", "5845 1 12731496810254131281", "6669772 16 18040995090262793251", "70251023 43 17769366459401746799" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60927, 10, -2 }, { 598, 10, -2 }, { 52, 10, -1 }, { 201, 10, -2 }, { 0, 10, 0 }, { 135, 10, -2 }, { 38, 10, -2 }, { 59, 10, -2 }, { -192, 10, -2 }, { 0, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { -44, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1323488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3234, 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 "2012.01.18" }, value ivec { 4, 3, 62, 54, 63, 32, 17, 49, 57, 28, 64, 40, 9, 58, 16, 19, 43, 56, 65, 13, 51, 29, 8, 48, 18, 53, 46, 15, 5, 60, 24, 42, 41, 20, 50, 37, 27, 22, 39, 6, 38, 66, 21, 52, 7, 35, 12, 10, 47, 31, 26, 34, 14, 2, 30, 11, 36, 1, 23, 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 { "40", "1 -0.57", "10 0.12", "11 0.12", "12 0.41", "13 0.41", "14 0.45", "15 0.27", "16 0.27", "17 0.66", "18 0.66", "19 0.17", "2 -0.43", "20 0.17", "21 0.27", "22 0.27", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.16", "29 0.28", "3 -0.43", "30 0.28", "31 -0.15", "32 -0.15", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "57 0.15", "58 0.15", "6 -0.81", "7 -0.81", "8 -0.62", "9 -0.62" } }, { 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 { "11", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 8 acceptor", "1 9 acceptor", "6 6 10 11 12 13 14 rings", "6 7 10 11 14 15 16 rings", "6 8 19 23 25 27 31 rings", "6 9 20 24 26 28 32 rings" } } }, count { heavy-atom 32, 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 1 } } }