PC-Compounds ::= { { id { id cid 9839084 }, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 13, 16, 51, 16, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 13, 32, 33, 16, 34, 35, 12, 14, 36, 37, 15, 38, 39, 18, 17, 40, 41, 19, 42, 43, 20, 44, 21, 48, 45, 46, 47, 21, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 14, lbottom 44, right 20, rtop 21, rbottom 49, parity same, type planar }, planar { left 18, ltop 13, lbottom 48, right 21, rtop 50, rbottom 20, parity opposite, type planar } }, 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 { { 6266, 10, -4 }, { -86789, 10, -4 }, { -84589, 10, -4 }, { -33592, 10, -4 }, { -18453, 10, -4 }, { -41698, 10, -4 }, { -10978, 10, -4 }, { -56796, 10, -4 }, { 419, 10, -3 }, { -64663, 10, -4 }, { 59719, 10, -4 }, { 55708, 10, -4 }, { 11859, 10, -4 }, { 52616, 10, -4 }, { 62791, 10, -4 }, { -7954, 10, -3 }, { 56396, 10, -4 }, { 26695, 10, -4 }, { 58615, 10, -4 }, { 48321, 10, -4 }, { 33924, 10, -4 }, { -35501, 10, -4 }, { -37376, 10, -4 }, { -16479, 10, -4 }, { -14528, 10, -4 }, { -39628, 10, -4 }, { -38272, 10, -4 }, { -13354, 10, -4 }, { -14531, 10, -4 }, { -58888, 10, -4 }, { -60187, 10, -4 }, { 7731, 10, -4 }, { 6424, 10, -4 }, { -61824, 10, -4 }, { -62514, 10, -4 }, { 70583, 10, -4 }, { 57428, 10, -4 }, { 44848, 10, -4 }, { 58181, 10, -4 }, { 41819, 10, -4 }, { 5534, 10, -3 }, { 60461, 10, -4 }, { 73651, 10, -4 }, { 67052, 10, -4 }, { 47842, 10, -4 }, { 61082, 10, -4 }, { 63803, 10, -4 }, { 31481, 10, -4 }, { 53034, 10, -4 }, { 29045, 10, -4 }, { -9643, 10, -3 } }, y { { -41541, 10, -4 }, { 24802, 10, -4 }, { 3346, 10, -4 }, { -7412, 10, -4 }, { -6296, 10, -4 }, { 5243, 10, -4 }, { -1943, 10, -3 }, { 3334, 10, -4 }, { -17839, 10, -4 }, { 16071, 10, -4 }, { 14191, 10, -4 }, { 28719, 10, -4 }, { -30877, 10, -4 }, { 4196, 10, -4 }, { 38314, 10, -4 }, { 13843, 10, -4 }, { -10075, 10, -4 }, { -30907, 10, -4 }, { 52725, 10, -4 }, { -20402, 10, -4 }, { -20007, 10, -4 }, { -10455, 10, -4 }, { -15532, 10, -4 }, { -2955, 10, -4 }, { 1473, 10, -4 }, { 8463, 10, -4 }, { 13307, 10, -4 }, { -23132, 10, -4 }, { -27045, 10, -4 }, { 1, 10, -3 }, { -4717, 10, -4 }, { -10741, 10, -4 }, { -13858, 10, -4 }, { 23949, 10, -4 }, { 19465, 10, -4 }, { 13154, 10, -4 }, { 11732, 10, -4 }, { 29776, 10, -4 }, { 31321, 10, -4 }, { 579, 10, -3 }, { 6385, 10, -4 }, { 35636, 10, -4 }, { 37445, 10, -4 }, { -12234, 10, -4 }, { 53995, 10, -4 }, { 5583, 10, -3 }, { 59415, 10, -4 }, { -40568, 10, -4 }, { -30095, 10, -4 }, { -10429, 10, -4 }, { 23234, 10, -4 } }, z { { -5387, 10, -4 }, { 4411, 10, -4 }, { -271, 10, -3 }, { -2004, 10, -4 }, { 85, 10, -4 }, { 976, 10, -4 }, { -2448, 10, -4 }, { -747, 10, -4 }, { -1107, 10, -4 }, { 2203, 10, -4 }, { -362, 10, -4 }, { 237, 10, -3 }, { -2821, 10, -4 }, { 882, 10, -3 }, { -7199, 10, -4 }, { 1067, 10, -4 }, { 5993, 10, -4 }, { -1213, 10, -4 }, { -4732, 10, -4 }, { 3105, 10, -4 }, { 1702, 10, -4 }, { -12373, 10, -4 }, { 4337, 10, -4 }, { 10344, 10, -4 }, { -659, 10, -3 }, { 11256, 10, -4 }, { -5621, 10, -4 }, { -125, 10, -2 }, { 4606, 10, -4 }, { -10994, 10, -4 }, { 5895, 10, -4 }, { -8669, 10, -4 }, { 8858, 10, -4 }, { -4856, 10, -4 }, { 12396, 10, -4 }, { 811, 10, -4 }, { -10812, 10, -4 }, { 1267, 10, -4 }, { 12732, 10, -4 }, { 8098, 10, -4 }, { 1922, 10, -3 }, { -17571, 10, -4 }, { -5982, 10, -4 }, { 6678, 10, -4 }, { -6203, 10, -4 }, { 5471, 10, -4 }, { -11668, 10, -4 }, { -2597, 10, -4 }, { 1553, 10, -4 }, { 3038, 10, -4 }, { 3502, 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 "009621EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 111641, 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 { 30504, 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 { "10049733 57 17894619340861924605", "10673678 19 18412831295672304666", "10693767 8 9583519802290514220", "10917259 69 18193278719197751844", "11273773 38 18339079393287709872", "11374522 174 18043824280417279652", "11578821 258 18267864979130567029", "11828042 163 18339088181661430748", "11828042 53 17469894741743015196", "12888983 3 17823683184671619853", "13944108 23 18412266160408996920", "14026016 13 18268435809303932912", "14142895 15 18412260654176111951", "14251764 75 18337107994813912460", "14429380 56 18337942412264503919", "14565420 104 18333727987984589698", "14598715 104 17313657128510113357", "15475509 35 11025800920747053726", "155225 6 18337393863358057316", "17810953 82 18408886257158658694", "19302320 297 18408880716566477026", "19427546 62 18412262809427729470", "20691028 202 18340483491015880872", "21585482 57 18337943580638208583", "3472631 163 18272933825800846774", "444735 82 18339644439095312265", "5047190 36 17606403413460446012", "5364581 5 18334298703871092203", "57634706 306 18261103059364010327", "59682541 52 16343428319642636782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41456, 10, -2 }, { 2634, 10, -2 }, { 61, 10, -1 }, { 74, 10, -2 }, { 4785, 10, -2 }, { 421, 10, -2 }, { -2, 10, -2 }, { 3379, 10, -2 }, { -187, 10, -2 }, { -1355, 10, -2 }, { 133, 10, -2 }, { -48, 10, -2 }, { 8, 10, -2 }, { -204, 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 { 776256, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2567, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 78, 76, 48, 56, 16, 7, 40, 35, 64, 14, 43, 26, 37, 28, 59, 18, 31, 11, 54, 6, 23, 8, 17, 19, 55, 36, 75, 10, 44, 3, 41, 53, 49, 29, 68, 27, 63, 22, 58, 51, 71, 72, 65, 74, 33, 20, 25, 62, 47, 70, 34, 13, 42, 24, 57, 2, 38, 73, 77, 5, 9, 69, 45, 50, 52, 12, 46, 15, 61, 67, 4, 79, 32, 60, 21, 39, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.06", "13 0.49", "14 0.14", "16 0.66", "17 -0.29", "18 -0.14", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "44 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.5", "9 0.06" } }, { 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, 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 { "6", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 16 anion", "5 11 12 14 15 17 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }