PC-Compounds ::= { { id { id cid 51361440 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 26, 26, 26 }, aid2 { 10, 50, 15, 51, 18, 24, 26, 24, 7, 9, 15, 19, 8, 14, 27, 10, 12, 18, 11, 13, 28, 11, 29, 30, 31, 16, 32, 33, 20, 23, 24, 17, 34, 35, 21, 36, 17, 22, 37, 38, 39, 22, 40, 41, 42, 21, 43, 44, 45, 46, 25, 47, 48, 49, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 15, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 14, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 11, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 11, bottom 8, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 23, bottom 20, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 21, bottom 6, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 17, bottom 22, below 37, parity clockwise, 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 }, conformers { { x { { -16125, 10, -4 }, { -914, 10, -4 }, { -22776, 10, -4 }, { 38289, 10, -4 }, { 43129, 10, -4 }, { 5054, 10, -4 }, { -9145, 10, -4 }, { -17436, 10, -4 }, { 12805, 10, -4 }, { -8939, 10, -4 }, { 3763, 10, -4 }, { -29194, 10, -4 }, { 26416, 10, -4 }, { -1816, 10, -3 }, { 4179, 10, -4 }, { -3852, 10, -3 }, { -31929, 10, -4 }, { -25855, 10, -4 }, { 12921, 10, -4 }, { 24761, 10, -4 }, { 1763, 10, -3 }, { -38894, 10, -4 }, { 32772, 10, -4 }, { 3693, 10, -3 }, { -48749, 10, -4 }, { 4799, 10, -3 }, { -6555, 10, -4 }, { 1489, 10, -3 }, { -6194, 10, -4 }, { 1368, 10, -4 }, { 9005, 10, -4 }, { -34367, 10, -4 }, { -25863, 10, -4 }, { -13268, 10, -4 }, { -20006, 10, -4 }, { -2692, 10, -4 }, { -48368, 10, -4 }, { -38451, 10, -4 }, { -30739, 10, -4 }, { 22372, 10, -4 }, { 15032, 10, -4 }, { 7368, 10, -4 }, { 345, 10, -2 }, { 19041, 10, -4 }, { 24038, 10, -4 }, { 1591, 10, -3 }, { 43202, 10, -4 }, { 32754, 10, -4 }, { 27499, 10, -4 }, { -17859, 10, -4 }, { -1974, 10, -4 }, { -58072, 10, -4 }, { -47779, 10, -4 }, { 57941, 10, -4 }, { 45271, 10, -4 }, { 48074, 10, -4 } }, y { { -30952, 10, -4 }, { 25515, 10, -4 }, { -7863, 10, -4 }, { -4175, 10, -4 }, { 10461, 10, -4 }, { 7152, 10, -4 }, { 5585, 10, -4 }, { -709, 10, -3 }, { -6768, 10, -4 }, { -19726, 10, -4 }, { -18313, 10, -4 }, { -8503, 10, -4 }, { -6773, 10, -4 }, { 183, 10, -2 }, { 12195, 10, -4 }, { 297, 10, -3 }, { 16184, 10, -4 }, { -4956, 10, -4 }, { 17672, 10, -4 }, { -1054, 10, -4 }, { 12362, 10, -4 }, { 1288, 10, -4 }, { -20813, 10, -4 }, { 1, 10, -1 }, { 401, 10, -3 }, { 2291, 10, -4 }, { 4052, 10, -4 }, { -8996, 10, -4 }, { -22221, 10, -4 }, { -17176, 10, -4 }, { -27908, 10, -4 }, { -18132, 10, -4 }, { -7851, 10, -4 }, { 26617, 10, -4 }, { 21619, 10, -4 }, { 5877, 10, -4 }, { 1837, 10, -4 }, { 24617, 10, -4 }, { 16359, 10, -4 }, { 20658, 10, -4 }, { 13864, 10, -4 }, { 27016, 10, -4 }, { 1, 10, -3 }, { -8097, 10, -4 }, { 20338, 10, -4 }, { 15214, 10, -4 }, { -20231, 10, -4 }, { -26124, 10, -4 }, { -27073, 10, -4 }, { -29437, 10, -4 }, { 27844, 10, -4 }, { 8308, 10, -4 }, { 2058, 10, -4 }, { 1482, 10, -4 }, { 12779, 10, -4 }, { -2762, 10, -4 } }, z { { 356, 10, -4 }, { -1346, 10, -3 }, { -18664, 10, -4 }, { 14369, 10, -4 }, { -2836, 10, -4 }, { 1935, 10, -4 }, { 919, 10, -3 }, { 5391, 10, -4 }, { 2163, 10, -4 }, { 5463, 10, -4 }, { -2744, 10, -4 }, { 15466, 10, -4 }, { -5728, 10, -4 }, { 917, 10, -3 }, { -12831, 10, -4 }, { 11601, 10, -4 }, { 15715, 10, -4 }, { -7228, 10, -4 }, { 10349, 10, -4 }, { -19896, 10, -4 }, { -20177, 10, -4 }, { -3338, 10, -4 }, { -6876, 10, -4 }, { 1829, 10, -4 }, { -11889, 10, -4 }, { 2267, 10, -3 }, { 19802, 10, -4 }, { 12724, 10, -4 }, { 15787, 10, -4 }, { -13376, 10, -4 }, { -2001, 10, -4 }, { 1431, 10, -3 }, { 25891, 10, -4 }, { 14321, 10, -4 }, { -1083, 10, -4 }, { -18484, 10, -4 }, { 16239, 10, -4 }, { 13134, 10, -4 }, { 26623, 10, -4 }, { 5857, 10, -4 }, { 20405, 10, -4 }, { 11521, 10, -4 }, { -24852, 10, -4 }, { -26076, 10, -4 }, { -16263, 10, -4 }, { -30644, 10, -4 }, { -10245, 10, -4 }, { 2714, 10, -4 }, { -14161, 10, -4 }, { -9089, 10, -4 }, { -22841, 10, -4 }, { -8385, 10, -4 }, { -22511, 10, -4 }, { 18195, 10, -4 }, { 24198, 10, -4 }, { 32364, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB6A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1020409, 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 { 45725, 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 { "10366900 7 17703790353412855864", "10369192 42 14204534215345069198", "104564 63 18045225933749688125", "10863032 1 14996297915393793351", "10948715 1 16271927103624754630", "11132069 177 18341608205226685882", "11578080 2 17824524482174261740", "12011746 2 18130786776581360096", "12236239 1 18131354069015541683", "12422481 6 17608080966796623664", "12553582 1 18342190980469797969", "12592029 89 17458628874329200459", "12633257 1 18341320176472825448", "12670546 56 17632572717127517514", "13140716 1 18196380440111441563", "13224815 77 18341342118843418616", "13583140 156 17023475251492633809", "14178342 30 18340209690935212426", "14289901 80 17989490705990632992", "14787075 74 17560790061242309304", "15238133 3 16153983526468920205", "15375358 24 18131069350663490922", "15788980 27 17095241419188310224", "16752209 62 18264498299181933261", "16945 1 18271538566592273483", "17349148 13 18408040723246106595", "17980427 23 18129371765072329460", "1813 80 17313106303112289162", "18981168 100 18117566347368593653", "20600515 1 18340496624904702264", "20691752 17 18262810544496131874", "20715895 44 17823970144189087341", "21033648 29 18271811181051622041", "23175994 123 16153702081604504976", "23184049 59 18186805768328901406", "23227448 37 16701440403398610280", "23419403 2 17477441719658418950", "23557571 272 17915755355819302550", "23559900 14 18272663346330180070", "2748010 2 17755582646512173622", "296302 2 18335701680322960180", "34934 24 17894914078908088756", "350125 39 18119542182659405339", "5161694 15 14345788357652441090", "9709674 26 17846225461619473422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 809, 10, -2 }, { 223, 10, -2 }, { 192, 10, -2 }, { 12, 10, -1 }, { 59, 10, -2 }, { 26, 10, -2 }, { -56, 10, -2 }, { -162, 10, -2 }, { -19, 10, -2 }, { -6, 10, -2 }, { 72, 10, -2 }, { -51, 10, -2 }, { -5, 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 { 109309, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2746, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 5, 7, 9, 3, 10, 8, 2, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.28", "13 0.06", "15 0.28", "16 0.14", "18 0.49", "2 -0.68", "22 -0.12", "24 0.66", "25 -0.3", "26 0.28", "3 -0.57", "4 -0.43", "5 -0.57", "50 0.4", "51 0.4", "52 0.15", "53 0.15", "8 0.06" } }, { 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 { 38, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "6 6 7 8 9 10 11 rings", "6 6 9 13 15 20 21 rings", "8 7 8 12 14 16 17 18 22 rings" } } }, count { heavy-atom 26, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }