PC-Compounds ::= { { id { id cid 10719370 }, 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, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 11, 14, 14, 20, 18, 20, 21, 29, 21, 22, 23, 50, 30, 34, 30, 12, 13, 21, 16, 19, 13, 14, 35, 16, 36, 15, 17, 18, 22, 37, 38, 19, 23, 39, 40, 24, 25, 26, 41, 27, 28, 42, 43, 44, 45, 46, 47, 48, 28, 49, 30, 31, 32, 33, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 } }, stereo { tetrahedral { center 12, above 10, top 13, bottom 14, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 16, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 2, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 18, bottom 17, below 22, parity counterclockwise, 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, 59, 60, 61, 62 }, conformers { { x { { -16723, 10, -4 }, { -34378, 10, -4 }, { -28949, 10, -4 }, { 6202, 10, -4 }, { -9384, 10, -4 }, { -2326, 10, -3 }, { 7952, 10, -4 }, { 51296, 10, -4 }, { 46972, 10, -4 }, { -4709, 10, -4 }, { -3194, 10, -4 }, { -17609, 10, -4 }, { -8511, 10, -4 }, { -2021, 10, -3 }, { -12642, 10, -4 }, { -1602, 10, -4 }, { 2064, 10, -4 }, { -1927, 10, -3 }, { 6305, 10, -4 }, { -39135, 10, -4 }, { -3238, 10, -4 }, { -13899, 10, -4 }, { 11459, 10, -4 }, { 19817, 10, -4 }, { -46328, 10, -4 }, { -49256, 10, -4 }, { 24853, 10, -4 }, { 29032, 10, -4 }, { 8806, 10, -4 }, { 43011, 10, -4 }, { -4149, 10, -4 }, { 1948, 10, -3 }, { 13837, 10, -4 }, { 65357, 10, -4 }, { -25972, 10, -4 }, { -10441, 10, -4 }, { -6366, 10, -4 }, { 8898, 10, -4 }, { -11942, 10, -4 }, { -23973, 10, -4 }, { -6103, 10, -4 }, { 2307, 10, -3 }, { -3936, 10, -3 }, { -50694, 10, -4 }, { -54207, 10, -4 }, { -4477, 10, -3 }, { -57667, 10, -4 }, { -53079, 10, -4 }, { 31851, 10, -4 }, { -1569, 10, -4 }, { -11311, 10, -4 }, { -2018, 10, -4 }, { -9297, 10, -4 }, { 28622, 10, -4 }, { 16078, 10, -4 }, { 2203, 10, -3 }, { 2139, 10, -3 }, { 18443, 10, -4 }, { 6072, 10, -4 }, { 70585, 10, -4 }, { 68618, 10, -4 }, { 67703, 10, -4 } }, y { { -14893, 10, -4 }, { -5465, 10, -4 }, { -2687, 10, -3 }, { 30638, 10, -4 }, { 37841, 10, -4 }, { 5102, 10, -4 }, { -11069, 10, -4 }, { -14344, 10, -4 }, { -26823, 10, -4 }, { 15265, 10, -4 }, { -13019, 10, -4 }, { 8965, 10, -4 }, { 10174, 10, -4 }, { -4967, 10, -4 }, { -8374, 10, -4 }, { -2122, 10, -4 }, { -11773, 10, -4 }, { -2047, 10, -3 }, { -13828, 10, -4 }, { -18018, 10, -4 }, { 28783, 10, -4 }, { 354, 10, -3 }, { -12756, 10, -4 }, { -16444, 10, -4 }, { -25199, 10, -4 }, { -151, 10, -2 }, { -15483, 10, -4 }, { -17275, 10, -4 }, { 44231, 10, -4 }, { -20087, 10, -4 }, { 50428, 10, -4 }, { 44093, 10, -4 }, { 51711, 10, -4 }, { -16393, 10, -4 }, { 15785, 10, -4 }, { 17604, 10, -4 }, { -5119, 10, -4 }, { 9, 10, -4 }, { -28279, 10, -4 }, { -1809, 10, -3 }, { 1129, 10, -3 }, { -17949, 10, -4 }, { -27633, 10, -4 }, { -34664, 10, -4 }, { -18939, 10, -4 }, { -9273, 10, -4 }, { -9177, 10, -4 }, { -24363, 10, -4 }, { -16264, 10, -4 }, { -1228, 10, -3 }, { 53223, 10, -4 }, { 59676, 10, -4 }, { 43577, 10, -4 }, { 39211, 10, -4 }, { 3832, 10, -3 }, { 54199, 10, -4 }, { 45825, 10, -4 }, { 61227, 10, -4 }, { 54294, 10, -4 }, { -11237, 10, -4 }, { -12177, 10, -4 }, { -27066, 10, -4 } }, z { { -15597, 10, -4 }, { -3054, 10, -4 }, { 6584, 10, -4 }, { 1754, 10, -4 }, { -13504, 10, -4 }, { 24738, 10, -4 }, { 28415, 10, -4 }, { 5792, 10, -4 }, { -13061, 10, -4 }, { -10433, 10, -4 }, { -18739, 10, -4 }, { -11465, 10, -4 }, { -23225, 10, -4 }, { -5643, 10, -4 }, { 77, 10, -2 }, { -28388, 10, -4 }, { 4942, 10, -4 }, { 14853, 10, -4 }, { -8371, 10, -4 }, { 1897, 10, -4 }, { -7954, 10, -4 }, { 16969, 10, -4 }, { 1534, 10, -3 }, { -11022, 10, -4 }, { -9547, 10, -4 }, { 13005, 10, -4 }, { 12568, 10, -4 }, { -592, 10, -4 }, { 5413, 10, -4 }, { -3458, 10, -4 }, { 10634, 10, -4 }, { 16333, 10, -4 }, { -6924, 10, -4 }, { 4039, 10, -4 }, { -10578, 10, -4 }, { -30835, 10, -4 }, { -37797, 10, -4 }, { -3069, 10, -3 }, { 17206, 10, -4 }, { 24447, 10, -4 }, { 16213, 10, -4 }, { -21297, 10, -4 }, { -1764, 10, -3 }, { -6179, 10, -4 }, { -13871, 10, -4 }, { 21099, 10, -4 }, { 9236, 10, -4 }, { 17421, 10, -4 }, { 20856, 10, -4 }, { 29665, 10, -4 }, { 2867, 10, -4 }, { 16128, 10, -4 }, { 17471, 10, -4 }, { 12765, 10, -4 }, { 25008, 10, -4 }, { 1968, 10, -3 }, { -12261, 10, -4 }, { -4012, 10, -4 }, { -14167, 10, -4 }, { 12137, 10, -4 }, { -5515, 10, -4 }, { 4558, 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 "00A3908A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1464004, 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 { 62033, 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 { "10291535 26 18194953047076060458", "11445158 3 16916773103179131674", "11578080 2 17025120082544201047", "11582403 64 17122849284531460845", "11763715 3 18265075564609940982", "12156800 1 16914571803264528240", "12741549 16 18131625682056583107", "12788726 201 18046051662871686235", "133893 2 18122649380933667105", "13540713 4 17679579215356054779", "14395042 70 18051155853841558985", "14713325 29 18053948342682380478", "15064986 96 17829882488319623760", "15876981 60 18335146341046274284", "17980427 23 17988658375962524905", "1813 80 18341903995329992031", "19930381 70 18122620819564795364", "20197701 30 17184459362089891235", "20600515 1 18129401365955187739", "21033650 10 17973184846163167798", "21756936 100 17616255785000379222", "23419403 2 17898263204084492487", "23559900 14 17677330670647259375", "24893989 43 16466340546726116229", "3493558 16 17989220221624380041", "35225 105 17610902287937539305", "394222 165 17627252369882771407", "4017518 198 17401770121875799660", "469060 322 18342182128990711098", "5171179 24 18336814403433838205", "6442390 28 17188144396637954809", "6786 2 8341208053985097975" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63692, 10, -2 }, { 773, 10, -2 }, { 616, 10, -2 }, { 231, 10, -2 }, { 497, 10, -2 }, { 1262, 10, -2 }, { -9, 10, -2 }, { -1045, 10, -2 }, { 126, 10, -2 }, { 489, 10, -2 }, { 68, 10, -2 }, { -64, 10, -2 }, { 4, 10, -2 }, { 76, 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 { 1394633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3418, 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 "2010.07.16" }, value ivec { 1, 2, 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 { "35", "1 -0.26", "10 -0.36", "11 -0.49", "12 -0.05", "13 -0.05", "14 0.65", "15 0.2", "16 0.46", "17 -0.14", "18 0.28", "19 0.1", "2 -0.56", "20 0.56", "21 0.78", "22 0.45", "23 0.08", "24 -0.15", "27 -0.15", "28 0.09", "29 0.28", "3 -0.56", "30 0.63", "34 0.28", "35 0.1", "36 0.1", "4 -0.43", "41 0.06", "42 0.15", "49 0.15", "5 -0.57", "50 0.45", "6 -0.57", "7 -0.53", "8 -0.43", "9 -0.57" } }, { 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 { 74, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "3 20 25 26 hydrophobe", "4 29 31 32 33 hydrophobe", "6 1 11 14 15 17 19 rings", "6 17 19 23 24 27 28 rings", "6 2 3 14 15 18 20 rings", "7 1 10 11 12 13 14 16 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }