PC-Compounds ::= { { id { id cid 11723962 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 3, 6, 13, 17, 36, 17, 7, 24, 9, 11, 9, 10, 14, 17, 12, 15, 12, 25, 26, 19, 20, 16, 27, 18, 28, 18, 29, 30, 21, 31, 22, 32, 23, 33, 23, 34, 35 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, double, single, single, 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 }, conformers { { x { { -25743, 10, -4 }, { -37233, 10, -4 }, { -2515, 10, -3 }, { 7383, 10, -4 }, { -3971, 10, -4 }, { -11405, 10, -4 }, { 1157, 10, -4 }, { 20971, 10, -4 }, { 8658, 10, -4 }, { 25741, 10, -4 }, { 5849, 10, -4 }, { 18059, 10, -4 }, { -24466, 10, -4 }, { 28653, 10, -4 }, { 38054, 10, -4 }, { 40863, 10, -4 }, { 3328, 10, -4 }, { 45555, 10, -4 }, { -29944, 10, -4 }, { -18003, 10, -4 }, { -28924, 10, -4 }, { -16985, 10, -4 }, { -22446, 10, -4 }, { -12253, 10, -4 }, { 271, 10, -4 }, { 21552, 10, -4 }, { 25373, 10, -4 }, { 41916, 10, -4 }, { 4671, 10, -3 }, { 55061, 10, -4 }, { -34944, 10, -4 }, { -13705, 10, -4 }, { -3315, 10, -3 }, { -11935, 10, -4 }, { -21643, 10, -4 }, { 3797, 10, -4 } }, y { { 15275, 10, -4 }, { 16344, 10, -4 }, { 23278, 10, -4 }, { 1137, 10, -4 }, { -14041, 10, -4 }, { 17481, 10, -4 }, { 13832, 10, -4 }, { -264, 10, -4 }, { 3209, 10, -4 }, { 7143, 10, -4 }, { 21116, 10, -4 }, { 17805, 10, -4 }, { -1736, 10, -4 }, { -10926, 10, -4 }, { 367, 10, -3 }, { -14236, 10, -4 }, { -4168, 10, -4 }, { -6952, 10, -4 }, { -11429, 10, -4 }, { -4988, 10, -4 }, { -24837, 10, -4 }, { -18395, 10, -4 }, { -28319, 10, -4 }, { 15837, 10, -4 }, { 29551, 10, -4 }, { 23661, 10, -4 }, { -16888, 10, -4 }, { 9225, 10, -4 }, { -22506, 10, -4 }, { -9536, 10, -4 }, { -893, 10, -3 }, { 2574, 10, -4 }, { -32567, 10, -4 }, { -21108, 10, -4 }, { -38759, 10, -4 }, { -3835, 10, -4 } }, z { { 64, 10, -4 }, { 8861, 10, -4 }, { -12016, 10, -4 }, { 31862, 10, -4 }, { 19315, 10, -4 }, { 9326, 10, -4 }, { 3523, 10, -4 }, { 278, 10, -3 }, { 8574, 10, -4 }, { -8296, 10, -4 }, { -7369, 10, -4 }, { -1325, 10, -3 }, { -4656, 10, -4 }, { 7734, 10, -4 }, { -1409, 10, -3 }, { 1854, 10, -4 }, { 2004, 10, -3 }, { -9037, 10, -4 }, { 3548, 10, -4 }, { -16442, 10, -4 }, { -161, 10, -4 }, { -20154, 10, -4 }, { -12013, 10, -4 }, { 19438, 10, -4 }, { -11337, 10, -4 }, { -21728, 10, -4 }, { 16215, 10, -4 }, { -22611, 10, -4 }, { 5779, 10, -4 }, { -1361, 10, -3 }, { 12853, 10, -4 }, { -22932, 10, -4 }, { 6191, 10, -4 }, { -29379, 10, -4 }, { -14896, 10, -4 }, { 39521, 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 "00B2E4BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 676176, 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 { 45774, 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 { "10062212 137 18261107444287905066", "10498660 4 15069169220898466423", "11578080 2 17774439511336158776", "121448 382 16660921205165554082", "12202030 40 17274247500027123455", "12553582 1 18198338657377787719", "12596599 1 18187356653582213822", "12633257 1 15697161901489319807", "12714826 92 17917999407363922502", "14251751 93 18187082802288348773", "15209289 33 17749117689791719377", "15664445 248 17120837204259778767", "16752209 62 18267560495643552661", "16945 1 18059292037649052352", "17357779 13 16158787585050639235", "18186145 218 16805323284435637602", "19784866 135 18200599210703976463", "20291156 8 18340207504585251814", "20600515 1 17203337688812914704", "20645476 183 18116423753061014997", "21452121 199 17914600898642779628", "21634736 98 18261394502606075612", "21731516 1 18128529573282169935", "22112679 90 17970323984845767920", "23402539 116 17894909573856458758", "23419403 2 14443914277574362579", "23559900 14 17846495895158172182", "23728640 28 18201440246793986463", "238 59 16009568274666404078", "34934 24 17969778575591887820", "484985 159 16987183568295290934", "5262128 65 18189608522046745702", "568465 68 16558752338275972300", "5845 1 11778177434619743797", "633830 44 16878230757985874244", "90525 40 18192144902446714509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44872, 10, -2 }, { 674, 10, -2 }, { 269, 10, -2 }, { 207, 10, -2 }, { 399, 10, -2 }, { 28, 10, -2 }, { -103, 10, -2 }, { 215, 10, -2 }, { 179, 10, -2 }, { -231, 10, -2 }, { 76, 10, -2 }, { 15, 10, -2 }, { 23, 10, -2 }, { -91, 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 { 978586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2433, 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, 11, 5, 21, 19, 16, 22, 20, 8, 15, 10, 3, 2, 18, 9, 4, 6, 17, 7, 14, 13, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.45", "11 -0.15", "12 -0.15", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.42", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.5", "4 -0.65", "5 -0.57", "6 -0.76", "7 0.2", "9 0.09" } }, { 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 { 4, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 17 anion", "6 13 19 20 21 22 23 rings", "6 7 8 9 10 11 12 rings", "6 8 10 14 15 16 18 rings" } } }, count { heavy-atom 23, 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 } } }