PC-Compounds ::= { { id { id cid 70256963 }, 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 }, element { f, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 13, 11, 14, 12, 31, 14, 32, 15, 35, 16, 36, 18, 40, 19, 10, 19, 27, 11, 12, 21, 15, 22, 13, 23, 14, 24, 17, 16, 25, 18, 26, 28, 29, 30, 33, 34, 20, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 10, above 9, top 11, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 15, bottom 10, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 13, bottom 10, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 24, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 4, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 11, bottom 16, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 15, bottom 18, below 26, 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 }, conformers { { x { { 21283, 10, -4 }, { -3883, 10, -4 }, { 34697, 10, -4 }, { 5042, 10, -4 }, { -11803, 10, -4 }, { -29549, 10, -4 }, { -51867, 10, -4 }, { 1552, 10, -3 }, { 12376, 10, -4 }, { 10938, 10, -4 }, { -2792, 10, -4 }, { 22157, 10, -4 }, { 19962, 10, -4 }, { 5959, 10, -4 }, { -14212, 10, -4 }, { -27981, 10, -4 }, { 3412, 10, -4 }, { -39729, 10, -4 }, { 1455, 10, -3 }, { 1592, 10, -3 }, { 12081, 10, -4 }, { -4158, 10, -4 }, { 22587, 10, -4 }, { 2776, 10, -3 }, { -14011, 10, -4 }, { -28675, 10, -4 }, { 11802, 10, -4 }, { 10534, 10, -4 }, { 3962, 10, -4 }, { -6639, 10, -4 }, { 4158, 10, -3 }, { -1903, 10, -4 }, { -39898, 10, -4 }, { -39385, 10, -4 }, { -17971, 10, -4 }, { -38211, 10, -4 }, { 7599, 10, -4 }, { 15824, 10, -4 }, { 25362, 10, -4 }, { -59155, 10, -4 } }, y { { 17915, 10, -4 }, { 14769, 10, -4 }, { -84, 10, -4 }, { 26691, 10, -4 }, { -8315, 10, -4 }, { 1881, 10, -4 }, { -2022, 10, -4 }, { -3049, 10, -3 }, { -17234, 10, -4 }, { -4519, 10, -4 }, { 1773, 10, -4 }, { 4989, 10, -4 }, { 18864, 10, -4 }, { 2418, 10, -3 }, { -6598, 10, -4 }, { -257, 10, -4 }, { 3727, 10, -3 }, { -8865, 10, -4 }, { -29143, 10, -4 }, { -40806, 10, -4 }, { -6158, 10, -4 }, { 2749, 10, -4 }, { 5609, 10, -4 }, { 25707, 10, -4 }, { -16511, 10, -4 }, { 9517, 10, -4 }, { -17313, 10, -4 }, { 45024, 10, -4 }, { 35875, 10, -4 }, { 41052, 10, -4 }, { 6155, 10, -4 }, { 33327, 10, -4 }, { -18416, 10, -4 }, { -1072, 10, -3 }, { -15077, 10, -4 }, { 6088, 10, -4 }, { -40931, 10, -4 }, { -50154, 10, -4 }, { -40006, 10, -4 }, { -773, 10, -3 } }, z { { -14666, 10, -4 }, { -2425, 10, -4 }, { 354, 10, -4 }, { 16051, 10, -4 }, { -16164, 10, -4 }, { 14185, 10, -4 }, { -1483, 10, -4 }, { -11563, 10, -4 }, { 7313, 10, -4 }, { 578, 10, -4 }, { 349, 10, -3 }, { 4844, 10, -4 }, { -1108, 10, -4 }, { 2015, 10, -4 }, { -2224, 10, -4 }, { 11, 10, -3 }, { -5462, 10, -4 }, { -4475, 10, -4 }, { 607, 10, -4 }, { 10024, 10, -4 }, { -10213, 10, -4 }, { 14339, 10, -4 }, { 1579, 10, -3 }, { 2421, 10, -4 }, { 247, 10, -3 }, { -4812, 10, -4 }, { 17458, 10, -4 }, { -2454, 10, -4 }, { -1631, 10, -3 }, { -3253, 10, -4 }, { 3231, 10, -4 }, { 17522, 10, -4 }, { 876, 10, -4 }, { -15247, 10, -4 }, { -1943, 10, -3 }, { 15547, 10, -4 }, { 17122, 10, -4 }, { 4351, 10, -4 }, { 15481, 10, -4 }, { -4458, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430094300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 42865, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71107, 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 { "10980938 120 18410572903183682945", "11680986 33 17906440040079436296", "116883 192 17907570338001024685", "12553582 1 18050014289946829283", "13083527 12 18119228598544353850", "13140716 1 18195516224050942307", "14178342 30 18126826399885523251", "14790565 3 18337397140239028916", "15042514 8 17040070936442123027", "15490181 8 17475216376964888472", "16945 1 18337402611784056353", "193761 8 17977944579874029408", "20559304 39 18342453746948541641", "20645476 183 17905895034314761717", "20645477 70 18334851753888115511", "20905425 154 18197499511246915830", "21041028 32 18194391191537829471", "22289505 5 18262785282099974781", "2255824 54 18266176313093098765", "23184049 29 17906166252920319986", "2334 1 17834674177252175355", "23557571 272 17334762094922841338", "23598291 2 18057901164356748715", "23728640 28 16317795099599773659", "238 59 18192709162439111531", "257057 1 18122054304408567539", "2748010 2 17906724809274710518", "283562 15 18339648841647703016", "3060560 45 18338793549658716165", "54173680 148 17473255479428193394", "589210 1 17977948977904540832", "6443956 14 18409165493687346309", "7364860 26 18413387644250364463", "81228 2 17474375881834874011", "8272917 22 18410296921770999663", "9981440 41 16334957977882367584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35825, 10, -2 }, { 529, 10, -2 }, { 45, 10, -1 }, { 114, 10, -2 }, { 806, 10, -2 }, { 121, 10, -2 }, { -2, 10, -2 }, { 162, 10, -2 }, { -13, 10, -2 }, { -4, 10, 0 }, { 26, 10, -2 }, { -2, 10, -2 }, { -2, 10, -2 }, { -45, 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 { 721763, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2089, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 53, 66, 67, 46, 20, 65, 27, 23, 44, 59, 30, 15, 64, 41, 12, 52, 49, 38, 35, 47, 4, 16, 60, 28, 51, 61, 42, 17, 37, 19, 14, 54, 8, 34, 48, 43, 39, 62, 29, 11, 55, 13, 56, 9, 32, 25, 58, 31, 22, 24, 3, 50, 40, 63, 45, 26, 18, 10, 7, 21, 2, 33, 36, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.34", "10 0.3", "11 0.28", "12 0.28", "13 0.34", "14 0.56", "15 0.28", "16 0.28", "18 0.28", "19 0.57", "2 -0.56", "20 0.06", "27 0.37", "3 -0.68", "31 0.4", "32 0.4", "35 0.4", "36 0.4", "4 -0.68", "40 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.57", "9 -0.73" } }, { 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 { 62, 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 2 10 11 12 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }