PC-Compounds ::= { { id { id cid 10156 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 26, 19, 27, 20, 28, 21, 24, 51, 22, 8, 22, 34, 9, 11, 29, 10, 30, 31, 12, 32, 33, 14, 17, 13, 16, 14, 15, 18, 19, 20, 35, 21, 36, 23, 37, 20, 24, 25, 24, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 29, parity any, 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 }, conformers { { x { { 5814, 10, -4 }, { 33145, 10, -4 }, { 46104, 10, -4 }, { -47573, 10, -4 }, { -52871, 10, -4 }, { -3203, 10, -4 }, { -1588, 10, -4 }, { -10751, 10, -4 }, { -404, 10, -3 }, { 3216, 10, -4 }, { -17896, 10, -4 }, { 11151, 10, -4 }, { 4485, 10, -4 }, { -1042, 10, -3 }, { 1198, 10, -3 }, { 25157, 10, -4 }, { -30351, 10, -4 }, { -16011, 10, -4 }, { 25918, 10, -4 }, { 3249, 10, -3 }, { -39637, 10, -4 }, { 1363, 10, -4 }, { -29932, 10, -4 }, { -40394, 10, -4 }, { 11348, 10, -4 }, { 3295, 10, -4 }, { 36508, 10, -4 }, { 52693, 10, -4 }, { -18211, 10, -4 }, { -11729, 10, -4 }, { 3041, 10, -4 }, { -4018, 10, -4 }, { 9727, 10, -4 }, { 3036, 10, -4 }, { 30387, 10, -4 }, { -34558, 10, -4 }, { -9559, 10, -4 }, { -31611, 10, -4 }, { 12289, 10, -4 }, { 21085, 10, -4 }, { 8047, 10, -4 }, { -3477, 10, -4 }, { -1457, 10, -4 }, { 12648, 10, -4 }, { 27462, 10, -4 }, { 42719, 10, -4 }, { 42196, 10, -4 }, { 49759, 10, -4 }, { 50394, 10, -4 }, { 63477, 10, -4 }, { -52093, 10, -4 } }, y { { -20343, 10, -4 }, { -201, 10, -2 }, { -5001, 10, -4 }, { -2284, 10, -4 }, { -21376, 10, -4 }, { 4602, 10, -3 }, { 22803, 10, -4 }, { 20163, 10, -4 }, { 22251, 10, -4 }, { 10369, 10, -4 }, { 684, 10, -3 }, { 2137, 10, -4 }, { -5631, 10, -4 }, { -5574, 10, -4 }, { -13053, 10, -4 }, { 2235, 10, -4 }, { 7395, 10, -4 }, { -17477, 10, -4 }, { -12876, 10, -4 }, { -526, 10, -3 }, { -3639, 10, -4 }, { 35555, 10, -4 }, { -20952, 10, -4 }, { -15524, 10, -4 }, { 35462, 10, -4 }, { -13718, 10, -4 }, { -33471, 10, -4 }, { 505, 10, -3 }, { 28224, 10, -4 }, { 25509, 10, -4 }, { 30617, 10, -4 }, { 3861, 10, -4 }, { 14113, 10, -4 }, { 1497, 10, -3 }, { 8207, 10, -4 }, { 1714, 10, -3 }, { -25966, 10, -4 }, { -29757, 10, -4 }, { 45521, 10, -4 }, { 32212, 10, -4 }, { 28662, 10, -4 }, { -5244, 10, -4 }, { -20851, 10, -4 }, { -10297, 10, -4 }, { -39422, 10, -4 }, { -33577, 10, -4 }, { -37914, 10, -4 }, { 15026, 10, -4 }, { 3902, 10, -4 }, { 3906, 10, -4 }, { -29063, 10, -4 } }, z { { -13245, 10, -4 }, { -12043, 10, -4 }, { 7151, 10, -4 }, { -15099, 10, -4 }, { 4447, 10, -4 }, { -5724, 10, -4 }, { -5814, 10, -4 }, { 51, 10, -2 }, { 1886, 10, -3 }, { 25272, 10, -4 }, { 2669, 10, -4 }, { 15489, 10, -4 }, { 5794, 10, -4 }, { 5239, 10, -4 }, { -3471, 10, -4 }, { 15823, 10, -4 }, { -2411, 10, -4 }, { 8166, 10, -4 }, { -3009, 10, -4 }, { 6626, 10, -4 }, { -5808, 10, -4 }, { -1025, 10, -3 }, { 9292, 10, -4 }, { 3007, 10, -4 }, { -21514, 10, -4 }, { -256, 10, -2 }, { -8421, 10, -4 }, { -526, 10, -4 }, { 4512, 10, -4 }, { 25998, 10, -4 }, { 18156, 10, -4 }, { 3036, 10, -3 }, { 33275, 10, -4 }, { -10334, 10, -4 }, { 23258, 10, -4 }, { -4878, 10, -4 }, { 10497, 10, -4 }, { 1549, 10, -3 }, { -25696, 10, -4 }, { -17742, 10, -4 }, { -29421, 10, -4 }, { -24183, 10, -4 }, { -3239, 10, -3 }, { -30143, 10, -4 }, { -6815, 10, -4 }, { 591, 10, -4 }, { -16634, 10, -4 }, { 2895, 10, -4 }, { -11166, 10, -4 }, { 864, 10, -4 }, { 10353, 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 "000027AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1252137, 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 { 50774, 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 { "11488393 25 17755038710494912601", "11578080 2 13972036833500846545", "11582403 64 15893539918112322256", "12236239 1 16443336572802212883", "12403259 226 18270680836149240778", "13134695 92 17988638636203155219", "13140716 1 17272018554220230778", "133893 2 17898877861160310841", "13544653 18 18131632266304815427", "13681431 1 18337965600397393329", "140371 6 18338807809271905339", "15664445 248 18260547848582421536", "16945 1 18263639567736779226", "17357779 13 18271795818259207899", "17492 54 18188219817882218668", "17980427 23 18343311387393206401", "1813 80 18336557066030724425", "20600515 1 18339656597799295003", "21033648 29 18059840797278409243", "21285901 2 18270388391598774439", "23402539 116 18336820909871370147", "23419403 2 18198885046142913897", "23557571 272 18263915571036190400", "23559900 14 18191013702914206075", "3298306 158 17612041764399847100", "46194498 28 18116431638731974239", "6669772 16 17618230945348953324", "6913067 236 18270943701253892410", "81228 2 18123775074740049611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53603, 10, -2 }, { 777, 10, -2 }, { 414, 10, -2 }, { 199, 10, -2 }, { 96, 10, -2 }, { 409, 10, -2 }, { 17, 10, -2 }, { -594, 10, -2 }, { 6, 10, -1 }, { -63, 10, -2 }, { 205, 10, -2 }, { -46, 10, -2 }, { 66, 10, -2 }, { 73, 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 { 1149525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2927, 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, 3, 9, 17, 5, 18, 6, 15, 23, 10, 14, 2, 21, 13, 12, 24, 11, 19, 22, 4, 8, 16, 20, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.14", "11 -0.14", "12 -0.14", "13 0.03", "14 -0.03", "15 0.08", "16 -0.15", "17 -0.14", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.54", "22 0.57", "23 -0.15", "24 0.09", "25 0.06", "26 0.28", "27 0.28", "28 0.28", "3 -0.36", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.53", "51 0.45", "6 -0.57", "7 -0.73", "8 0.44" } }, { 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 { 56, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 12 13 15 16 19 20 rings", "7 11 14 17 18 21 23 24 rings", "7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }