PC-Compounds ::= { { id { id cid 24881674 }, 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 { o, o, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 10, 9, 4, 9, 31, 5, 6, 22, 7, 23, 24, 8, 25, 26, 8, 27, 28, 29, 30, 12, 14, 12, 13, 15, 32, 17, 18, 16, 33, 16, 34, 35, 19, 36, 20, 37, 21, 38, 21, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -12796, 10, -4 }, { -17058, 10, -4 }, { -33311, 10, -4 }, { -43982, 10, -4 }, { -44249, 10, -4 }, { -57701, 10, -4 }, { -51642, 10, -4 }, { -60591, 10, -4 }, { -20734, 10, -4 }, { 188, 10, -4 }, { 2326, 10, -3 }, { 10306, 10, -4 }, { 33748, 10, -4 }, { 3025, 10, -4 }, { 26096, 10, -4 }, { 1598, 10, -3 }, { 41436, 10, -4 }, { 36182, 10, -4 }, { 51554, 10, -4 }, { 46301, 10, -4 }, { 53987, 10, -4 }, { -42685, 10, -4 }, { -49992, 10, -4 }, { -34306, 10, -4 }, { -5819, 10, -3 }, { -65215, 10, -4 }, { -57416, 10, -4 }, { -44504, 10, -4 }, { -58182, 10, -4 }, { -71185, 10, -4 }, { -34942, 10, -4 }, { 7983, 10, -4 }, { -4812, 10, -4 }, { 36138, 10, -4 }, { 18187, 10, -4 }, { 39674, 10, -4 }, { 30284, 10, -4 }, { 5754, 10, -3 }, { 48198, 10, -4 }, { 61865, 10, -4 } }, y { { -9748, 10, -4 }, { -5102, 10, -4 }, { -2321, 10, -4 }, { 2323, 10, -4 }, { 17528, 10, -4 }, { -964, 10, -4 }, { 21981, 10, -4 }, { 10257, 10, -4 }, { -5657, 10, -4 }, { -13344, 10, -4 }, { -7338, 10, -4 }, { -3743, 10, -4 }, { 2623, 10, -4 }, { -26539, 10, -4 }, { -20532, 10, -4 }, { -30132, 10, -4 }, { 4901, 10, -4 }, { 9943, 10, -4 }, { 14501, 10, -4 }, { 19541, 10, -4 }, { 2182, 10, -3 }, { -2153, 10, -4 }, { 20611, 10, -4 }, { 22049, 10, -4 }, { -10835, 10, -4 }, { -674, 10, -4 }, { 31111, 10, -4 }, { 2412, 10, -3 }, { 7061, 10, -4 }, { 13016, 10, -4 }, { -2846, 10, -4 }, { 6519, 10, -4 }, { -34063, 10, -4 }, { -23503, 10, -4 }, { -40406, 10, -4 }, { -717, 10, -4 }, { 8293, 10, -4 }, { 16276, 10, -4 }, { 25242, 10, -4 }, { 29294, 10, -4 } }, z { { 824, 10, -3 }, { -14152, 10, -4 }, { 2171, 10, -4 }, { -6345, 10, -4 }, { -7237, 10, -4 }, { -578, 10, -4 }, { 5351, 10, -4 }, { 938, 10, -3 }, { -2453, 10, -4 }, { 4501, 10, -4 }, { 583, 10, -4 }, { 4305, 10, -4 }, { 366, 10, -4 }, { 976, 10, -4 }, { -2945, 10, -4 }, { -2748, 10, -4 }, { 1178, 10, -3 }, { -11257, 10, -4 }, { 11573, 10, -4 }, { -11463, 10, -4 }, { -46, 10, -4 }, { -16258, 10, -4 }, { -16061, 10, -4 }, { -7947, 10, -4 }, { 4127, 10, -4 }, { -8566, 10, -4 }, { 3588, 10, -4 }, { 13392, 10, -4 }, { 19583, 10, -4 }, { 9241, 10, -4 }, { 12183, 10, -4 }, { 7078, 10, -4 }, { 1116, 10, -4 }, { -5876, 10, -4 }, { -5492, 10, -4 }, { 20923, 10, -4 }, { -20244, 10, -4 }, { 20461, 10, -4 }, { -2051, 10, -3 }, { -207, 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 "017BAA0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588592, 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 { 25373, 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 { "10 15 17748832929824598777", "10554248 39 17487048952616866509", "10595046 47 18343016675912611463", "10692045 39 18261940861612769906", "11796584 16 13254790218493207317", "12293681 160 17775289386948736170", "12403259 118 17970065754500977850", "12422481 6 17749376036681161060", "12633257 1 16443628003533740238", "12730499 353 18411146822215105251", "12769317 202 18343291565950297992", "12788726 201 16773239474965713057", "12892183 10 14852148621156765070", "12895836 83 17275098470424189293", "13103583 49 10881670257381648055", "13785724 45 17903064548505674218", "13911852 28 8790622393794206144", "13955234 65 18190744132965023659", "14123256 34 9006784228025731416", "14170010 4 18341892936416880458", "14211702 104 9078527314947506449", "14341114 328 16877663504269513428", "14366163 111 17203607090340702234", "14461889 52 18187372060363355595", "14528608 73 18272931622371197541", "15081414 286 18409172073540788365", "15183329 4 15841561755691719265", "15188451 53 13045944633812939153", "15210252 30 18411702119017275504", "15342168 16 18335422386910171830", "1601671 61 18409445903654910472", "17349148 13 12107795064585996465", "17810953 82 18408323272518594172", "17834072 32 18263926703923653212", "17844677 252 18266466395648136941", "17980427 23 17677053580536746063", "18222031 100 8214147365045312186", "19784866 34 18341609325939083890", "20403669 9 9295294949350817265", "21033648 29 18269547420555916040", "21452121 103 18335415730038040314", "21774942 28 17203050682319247320", "22149856 69 18191330259605615355", "2215653 11 11312054336215693537", "22849339 104 15410313551862024061", "23016692 55 9367353668944132792", "23559900 14 18126844898173055987", "245318 6 17533236381344521124", "270888 7 18410855507811165136", "2838139 119 18272360997258834472", "34797466 226 16415194628671332881", "350125 39 18337390423267873718", "351380 3 9367351435303084968", "3680242 22 18187362117139628832", "4259306 186 11887959856052331316", "474 4 18334858307348702803", "5104073 3 18188493471928887243", "5385378 56 18335978701988622250", "543368 44 18202281416597921841", "57724786 102 18041278863854005604", "59682541 52 16773529789148525556", "633830 44 18338513020171383815", "76465 3 9583523109262253518", "7808743 9 18337668723504246883", "7970288 3 9006794080876296512", "960060 61 12823292420569596656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41545, 10, -2 }, { 1478, 10, -2 }, { 283, 10, -2 }, { 11, 10, -1 }, { 1246, 10, -2 }, { 108, 10, -2 }, { -5, 10, -2 }, { -1287, 10, -2 }, { 135, 10, -2 }, { -196, 10, -2 }, { -18, 10, -2 }, { -47, 10, -2 }, { -34, 10, -2 }, { -32, 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 { 893343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2291, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 103, 90, 78, 27, 40, 81, 55, 86, 80, 74, 62, 69, 91, 99, 21, 79, 45, 104, 51, 85, 84, 16, 108, 15, 9, 59, 52, 77, 76, 101, 82, 65, 39, 97, 107, 25, 67, 36, 56, 34, 49, 31, 46, 73, 18, 96, 33, 48, 87, 92, 35, 14, 20, 98, 72, 106, 44, 24, 63, 8, 94, 105, 38, 41, 58, 60, 89, 88, 53, 12, 102, 23, 75, 10, 3, 7, 13, 19, 26, 70, 32, 68, 61, 42, 54, 57, 29, 93, 17, 5, 95, 47, 71, 11, 4, 100, 43, 28, 22, 66, 50, 2, 30, 37, 64, 6 } } } } }, 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 -0.23", "10 0.08", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.73", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.3", "40 0.15", "9 0.78" } }, { 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 { 6, 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 { "5", "1 2 acceptor", "1 3 donor", "5 4 5 6 7 8 rings", "6 10 11 12 14 15 16 rings", "6 13 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 2 } } }