PC-Compounds ::= { { id { id cid 12947024 }, 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 }, element { br, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 16, 13, 8, 13, 22, 7, 11, 7, 8, 10, 9, 12, 16, 17, 14, 21, 13, 23, 24, 15, 25, 15, 26, 18, 19, 27, 20, 28, 20, 29, 30 }, order { single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -15209, 10, -4 }, { 26867, 10, -4 }, { -20915, 10, -4 }, { -24106, 10, -4 }, { 2432, 10, -4 }, { -8961, 10, -4 }, { 2888, 10, -4 }, { -21114, 10, -4 }, { 16282, 10, -4 }, { -7372, 10, -4 }, { -10277, 10, -4 }, { -31047, 10, -4 }, { -18612, 10, -4 }, { -17533, 10, -4 }, { -29293, 10, -4 }, { 27696, 10, -4 }, { 17174, 10, -4 }, { 40209, 10, -4 }, { 29687, 10, -4 }, { 41204, 10, -4 }, { 1817, 10, -4 }, { -31568, 10, -4 }, { -8545, 10, -4 }, { -15546, 10, -4 }, { -40419, 10, -4 }, { -37258, 10, -4 }, { 8492, 10, -4 }, { 49176, 10, -4 }, { 30474, 10, -4 }, { 50949, 10, -4 } }, y { { -43401, 10, -4 }, { 1573, 10, -3 }, { 37043, 10, -4 }, { 14371, 10, -4 }, { 18648, 10, -4 }, { -2877, 10, -4 }, { 6208, 10, -4 }, { 1146, 10, -4 }, { 808, 10, -4 }, { -16177, 10, -4 }, { 24438, 10, -4 }, { -8466, 10, -4 }, { 25937, 10, -4 }, { -2551, 10, -3 }, { -21699, 10, -4 }, { 5949, 10, -4 }, { -9324, 10, -4 }, { 875, 10, -4 }, { -14398, 10, -4 }, { -9297, 10, -4 }, { -19334, 10, -4 }, { 15526, 10, -4 }, { 34391, 10, -4 }, { 18658, 10, -4 }, { -5657, 10, -4 }, { -28871, 10, -4 }, { -13255, 10, -4 }, { 4851, 10, -4 }, { -22251, 10, -4 }, { -13231, 10, -4 } }, z { { 992, 10, -3 }, { 14233, 10, -4 }, { -7316, 10, -4 }, { -7598, 10, -4 }, { 6165, 10, -4 }, { 2066, 10, -4 }, { 2803, 10, -4 }, { -3714, 10, -4 }, { -919, 10, -4 }, { 6299, 10, -4 }, { 994, 10, -3 }, { -6123, 10, -4 }, { -2508, 10, -4 }, { 4285, 10, -4 }, { -2082, 10, -4 }, { 51, 10, -2 }, { -10382, 10, -4 }, { 1601, 10, -4 }, { -1388, 10, -3 }, { -7889, 10, -4 }, { 11199, 10, -4 }, { -14409, 10, -4 }, { 14175, 10, -4 }, { 17617, 10, -4 }, { -10883, 10, -4 }, { -389, 10, -3 }, { -15584, 10, -4 }, { 6263, 10, -4 }, { -21342, 10, -4 }, { -10631, 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 "00C58E5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 762652, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35531, 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 18272372005428786990", "10906281 52 18195244649121775545", "11578080 2 15728056051956750452", "11582403 64 16545444854730370496", "116883 192 18411982502644193261", "12173636 292 18263643957325380557", "12500047 106 18265334997914188884", "12553582 1 18049736400993179279", "12730499 353 17616822033384208717", "12788726 201 18409726253255107819", "13140716 1 18195249042477498994", "13294875 104 17691387625864771784", "14022347 108 18261115231069030651", "14223421 5 18271241720375951312", "14790565 3 18337962190758440557", "14863182 85 15738544499981766263", "15415430 2 18410857663631338811", "16752209 62 18335410219399710355", "167882 2 17180808450640873957", "16945 1 18333729139077126003", "17357779 13 18270951449100425549", "19049666 15 18343021043351000022", "19591789 44 18123478181025821051", "20510252 161 18411982434030055681", "20600515 1 17825647105057259245", "20645477 70 16968286605820693087", "21285901 2 18272653458941120143", "21452121 199 17829047963199405038", "21665056 4 18192439575515112191", "22182313 1 17989203772759478288", "22802520 49 18201718435872724184", "23402539 116 18339630218120706127", "23419403 2 17345734387395542857", "23557571 272 18339079405755250084", "23559900 14 18412257351119271400", "2748010 2 17909255128853540577", "314173 41 17974853079388990403", "46194498 28 17114897603908548639", "7364860 26 17256813819882661099", "81228 2 18410866481246488697", "8809292 202 18341897368126258510", "9709674 26 18343585123086561734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39443, 10, -2 }, { 596, 10, -2 }, { 43, 10, -1 }, { 112, 10, -2 }, { 518, 10, -2 }, { 4, 10, -2 }, { 1, 10, -2 }, { -257, 10, -2 }, { -92, 10, -2 }, { -447, 10, -2 }, { 69, 10, -2 }, { 36, 10, -2 }, { -1, 10, -1 }, { 155, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 857704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2175, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 5, 6, 7, 8, 3, 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 { "28", "1 -0.11", "10 -0.15", "11 0.31", "12 -0.15", "13 0.57", "14 0.11", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.15", "22 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.55", "5 -0.7", "6 0.09", "7 0.28", "8 0.12", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 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 { "7", "1 1 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 6 8 10 12 14 15 rings", "6 9 16 17 18 19 20 rings", "7 4 5 6 7 8 11 13 rings" } } }, count { heavy-atom 20, 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 3 } } }