PC-Compounds ::= { { id { id cid 24153199 }, 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, 52, 53, 54, 55 }, element { o, o, n, n, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 22, 25, 24, 26, 8, 9, 10, 6, 14, 15, 7, 14, 7, 14, 16, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 13, 34, 35, 36, 37, 17, 18, 19, 20, 21, 38, 39, 40, 41, 42, 43, 44, 45, 46, 22, 47, 23, 48, 24, 24, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 14, bottom 16, below 27, 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, 52, 53, 54, 55 }, conformers { { x { { 38863, 10, -4 }, { 5047, 10, -3 }, { -10831, 10, -4 }, { -21072, 10, -4 }, { -13141, 10, -4 }, { -26169, 10, -4 }, { -21287, 10, -4 }, { -579, 10, -3 }, { -801, 10, -3 }, { -25215, 10, -4 }, { -12782, 10, -4 }, { -30549, 10, -4 }, { -27597, 10, -4 }, { -13155, 10, -4 }, { -24211, 10, -4 }, { 9309, 10, -4 }, { -31112, 10, -4 }, { -1125, 10, -3 }, { -33758, 10, -4 }, { 17316, 10, -4 }, { 15134, 10, -4 }, { 31149, 10, -4 }, { 28967, 10, -4 }, { 36974, 10, -4 }, { 32127, 10, -4 }, { 55621, 10, -4 }, { -7596, 10, -4 }, { 277, 10, -3 }, { -12794, 10, -4 }, { -31129, 10, -4 }, { -27673, 10, -4 }, { -6944, 10, -4 }, { -10981, 10, -4 }, { -41362, 10, -4 }, { -25964, 10, -4 }, { -33548, 10, -4 }, { -30555, 10, -4 }, { -24734, 10, -4 }, { -35155, 10, -4 }, { -39754, 10, -4 }, { -13379, 10, -4 }, { -6394, 10, -4 }, { -3967, 10, -4 }, { -43314, 10, -4 }, { -35985, 10, -4 }, { -29384, 10, -4 }, { 12363, 10, -4 }, { 9104, 10, -4 }, { 32796, 10, -4 }, { 3978, 10, -3 }, { 25344, 10, -4 }, { 27111, 10, -4 }, { 51996, 10, -4 }, { 53689, 10, -4 }, { 66495, 10, -4 } }, y { { -6661, 10, -4 }, { -781, 10, -4 }, { 16438, 10, -4 }, { -16953, 10, -4 }, { -7027, 10, -4 }, { -2365, 10, -3 }, { -17532, 10, -4 }, { 2779, 10, -4 }, { 24226, 10, -4 }, { 16325, 10, -4 }, { 38682, 10, -4 }, { 30522, 10, -4 }, { 39294, 10, -4 }, { -685, 10, -3 }, { -20767, 10, -4 }, { 1816, 10, -4 }, { -901, 10, -3 }, { -24612, 10, -4 }, { -32918, 10, -4 }, { -2018, 10, -4 }, { 4767, 10, -4 }, { -2904, 10, -4 }, { 3884, 10, -4 }, { 48, 10, -4 }, { -9503, 10, -4 }, { 2403, 10, -4 }, { -122, 10, -4 }, { 24524, 10, -4 }, { 19783, 10, -4 }, { 12043, 10, -4 }, { 11243, 10, -4 }, { 43691, 10, -4 }, { 44154, 10, -4 }, { 30229, 10, -4 }, { 34967, 10, -4 }, { 35859, 10, -4 }, { 49644, 10, -4 }, { -688, 10, -4 }, { -12544, 10, -4 }, { -5432, 10, -4 }, { -31753, 10, -4 }, { -16259, 10, -4 }, { -29425, 10, -4 }, { -30901, 10, -4 }, { -35446, 10, -4 }, { -41815, 10, -4 }, { -4029, 10, -4 }, { 7921, 10, -4 }, { 6357, 10, -4 }, { -12373, 10, -4 }, { -18047, 10, -4 }, { -626, 10, -4 }, { -4574, 10, -4 }, { 12854, 10, -4 }, { 1209, 10, -4 } }, z { { 18462, 10, -4 }, { -6101, 10, -4 }, { -999, 10, -4 }, { -4377, 10, -4 }, { -21951, 10, -4 }, { -14808, 10, -4 }, { -2553, 10, -3 }, { 397, 10, -4 }, { 11141, 10, -4 }, { -4015, 10, -4 }, { 9659, 10, -4 }, { -5992, 10, -4 }, { 6122, 10, -4 }, { -882, 10, -3 }, { 9146, 10, -4 }, { -131, 10, -3 }, { 16411, 10, -4 }, { 16627, 10, -4 }, { 10196, 10, -4 }, { 9448, 10, -4 }, { -13636, 10, -4 }, { 7882, 10, -4 }, { -15202, 10, -4 }, { -4444, 10, -4 }, { 30709, 10, -4 }, { -19014, 10, -4 }, { 10647, 10, -4 }, { 13106, 10, -4 }, { 19965, 10, -4 }, { 4007, 10, -4 }, { -13378, 10, -4 }, { 1832, 10, -4 }, { 18981, 10, -4 }, { -777, 10, -3 }, { -14919, 10, -4 }, { 14672, 10, -4 }, { 4084, 10, -4 }, { 19239, 10, -4 }, { 25999, 10, -4 }, { 10709, 10, -4 }, { 24685, 10, -4 }, { 21671, 10, -4 }, { 9996, 10, -4 }, { 5212, 10, -4 }, { 20628, 10, -4 }, { 5511, 10, -4 }, { 18866, 10, -4 }, { -22105, 10, -4 }, { -25043, 10, -4 }, { 37997, 10, -4 }, { 29709, 10, -4 }, { 34713, 10, -4 }, { -2664, 10, -3 }, { -21666, 10, -4 }, { -18529, 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 "01708C6F0000000B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 878827, 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 { 40601, 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 { "107951 10 18120677745857691870", "11578080 2 17059763524570879656", "12160290 23 18340474565636197901", "12363563 72 18054201466168532918", "12553582 1 18267582583948796770", "12714826 92 18130517391626208424", "12788726 201 18334861623390412371", "133893 2 17335045145961755709", "13583140 156 17202174397411260306", "13681431 1 17838046370930410649", "14787075 74 17467074480924548868", "15842332 3 17895187758666629592", "15906896 17 18339080393782312117", "16752209 62 18410284809298677647", "1813 80 17986114242883095671", "20101258 96 18270973456587196596", "20567600 347 17768243514717291877", "20645476 183 18263930938350288317", "20681651 13 17603575336076567336", "21524375 3 17837484159611364745", "23419403 2 12424879898647337271", "23559900 14 17774432777755456460", "23598288 3 18410015416080541534", "345986 75 18040712623528452611", "35225 105 18271249304966365441", "4409770 3 18337119999194737861", "497634 4 17749969846237965342", "6049 1 17203321230856548984", "70251023 43 18199186376674182886", "81228 2 18341602707621424929", "9981440 41 17916010266486207710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49842, 10, -2 }, { 796, 10, -2 }, { 405, 10, -2 }, { 236, 10, -2 }, { 115, 10, -1 }, { 245, 10, -2 }, { 14, 10, -2 }, { -52, 10, -2 }, { -86, 10, -2 }, { -727, 10, -2 }, { 144, 10, -2 }, { 122, 10, -2 }, { -116, 10, -2 }, { -123, 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 { 1043822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2838, 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 { 11, 41, 17, 59, 47, 54, 57, 37, 27, 49, 45, 62, 44, 52, 21, 51, 60, 39, 26, 35, 58, 63, 19, 28, 56, 50, 61, 43, 32, 55, 30, 33, 31, 34, 36, 18, 53, 42, 3, 1, 46, 20, 48, 23, 7, 38, 40, 4, 24, 2, 5, 15, 10, 6, 29, 8, 22, 13, 25, 14, 12, 16, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 0.27", "14 0.01", "15 0.26", "16 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.08", "25 0.28", "26 0.28", "3 -0.81", "4 0.31", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "6 -0.42", "8 0.59", "9 0.27" } }, { 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 { 72, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "3 4 5 14 cation", "4 15 17 18 19 hydrophobe", "5 4 5 6 7 14 rings", "6 16 20 21 22 23 24 rings", "6 3 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 1 } } }