PC-Compounds ::= { { id { id cid 54492652 }, 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 }, element { o, o, o, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20 }, aid2 { 4, 5, 19, 50, 19, 5, 6, 21, 7, 22, 8, 23, 24, 9, 25, 13, 26, 27, 10, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 19, 37, 38, 15, 35, 36, 16, 39, 40, 17, 41, 42, 18, 43, 44, 20, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 21, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 22, parity any, type tetrahedral }, planar { left 7, ltop 5, lbottom 25, right 9, rtop 10, rbottom 28, parity any, 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 }, conformers { { x { { 32674, 10, -4 }, { 98024, 10, -4 }, { 87026, 10, -4 }, { 36735, 10, -4 }, { 2422, 10, -3 }, { 49088, 10, -4 }, { 11235, 10, -4 }, { 61792, 10, -4 }, { 771, 10, -4 }, { -12323, 10, -4 }, { -24273, 10, -4 }, { -37704, 10, -4 }, { 74439, 10, -4 }, { -49367, 10, -4 }, { -628, 10, -2 }, { -74841, 10, -4 }, { -88255, 10, -4 }, { -99943, 10, -4 }, { 86823, 10, -4 }, { -11332, 10, -3 }, { 36227, 10, -4 }, { 24356, 10, -4 }, { 50251, 10, -4 }, { 48178, 10, -4 }, { 10158, 10, -4 }, { 60692, 10, -4 }, { 62824, 10, -4 }, { 1734, 10, -4 }, { -13648, 10, -4 }, { -12097, 10, -4 }, { -23047, 10, -4 }, { -24374, 10, -4 }, { -37782, 10, -4 }, { -3891, 10, -3 }, { -48289, 10, -4 }, { -49155, 10, -4 }, { 7364, 10, -3 }, { 75664, 10, -4 }, { -63828, 10, -4 }, { -62915, 10, -4 }, { -74801, 10, -4 }, { -73747, 10, -4 }, { -88543, 10, -4 }, { -89223, 10, -4 }, { -99155, 10, -4 }, { -99555, 10, -4 }, { -114557, 10, -4 }, { -121531, 10, -4 }, { -11417, 10, -3 }, { 106105, 10, -4 } }, y { { 552, 10, -3 }, { -7669, 10, -4 }, { 12108, 10, -4 }, { 384, 10, -4 }, { -4394, 10, -4 }, { -7777, 10, -4 }, { -1024, 10, -4 }, { 354, 10, -4 }, { 5042, 10, -4 }, { 8297, 10, -4 }, { 1559, 10, -4 }, { 5419, 10, -4 }, { -8244, 10, -4 }, { -1309, 10, -4 }, { 285, 10, -3 }, { -3692, 10, -4 }, { 269, 10, -4 }, { -596, 10, -3 }, { 26, 10, -4 }, { -1759, 10, -4 }, { 7061, 10, -4 }, { -14237, 10, -4 }, { -12911, 10, -4 }, { -15658, 10, -4 }, { -3979, 10, -4 }, { 5512, 10, -4 }, { 8245, 10, -4 }, { 8041, 10, -4 }, { 19182, 10, -4 }, { 5415, 10, -4 }, { -9338, 10, -4 }, { 4261, 10, -4 }, { 2523, 10, -4 }, { 16312, 10, -4 }, { -12206, 10, -4 }, { 1403, 10, -4 }, { -15806, 10, -4 }, { -13256, 10, -4 }, { 13755, 10, -4 }, { 261, 10, -4 }, { -945, 10, -4 }, { -14599, 10, -4 }, { -2926, 10, -4 }, { 11193, 10, -4 }, { -16891, 10, -4 }, { -2927, 10, -4 }, { 9109, 10, -4 }, { -6337, 10, -4 }, { -4905, 10, -4 }, { -2365, 10, -4 } }, z { { -7918, 10, -4 }, { -1425, 10, -4 }, { -3352, 10, -4 }, { 4833, 10, -4 }, { -1942, 10, -4 }, { 4292, 10, -4 }, { 4146, 10, -4 }, { 1379, 10, -4 }, { -1675, 10, -4 }, { 4924, 10, -4 }, { -1897, 10, -4 }, { 4375, 10, -4 }, { 1157, 10, -4 }, { -2916, 10, -4 }, { 3123, 10, -4 }, { -3711, 10, -4 }, { 2493, 10, -4 }, { -5154, 10, -4 }, { -1459, 10, -4 }, { 726, 10, -4 }, { 13321, 10, -4 }, { -6498, 10, -4 }, { 13914, 10, -4 }, { -3291, 10, -4 }, { 14565, 10, -4 }, { -8246, 10, -4 }, { 8941, 10, -4 }, { -12093, 10, -4 }, { 466, 10, -3 }, { 15505, 10, -4 }, { -143, 10, -3 }, { -12536, 10, -4 }, { 14952, 10, -4 }, { 3984, 10, -4 }, { -2329, 10, -4 }, { -13539, 10, -4 }, { -6727, 10, -4 }, { 10821, 10, -4 }, { 2506, 10, -4 }, { 13784, 10, -4 }, { -14333, 10, -4 }, { -3263, 10, -4 }, { 12979, 10, -4 }, { 2411, 10, -4 }, { -4893, 10, -4 }, { -15682, 10, -4 }, { 295, 10, -4 }, { -488, 10, -3 }, { 11176, 10, -4 }, { -3095, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033F7DEC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 60295, 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 { 25431, 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 { "106641 1 16057160610210864385", "12498461 61 16486967450421819655", "14123256 10 18410293605396688714", "14251764 46 18335138691931091515", "14251920 1 18410855455833200995", "14251920 17 18411699929248261080", "14344974 52 14490481915215574253", "15061470 23 18341892983213153961", "15510794 2 12319736986265437221", "155225 1 7997966877776426414", "16120349 18 18040999570710385140", "18335252 98 16845577491222551508", "21095086 128 18060420192972777630", "21362267 2 17749942383653651197", "22224240 67 14692566624888812701", "232437 2 18130787863271422079", "23521765 1 18341894086539090280", "23581129 1 18409448085244615010", "246663 6 17132115744965074106", "33684 2 18410855460133443051", "4325135 7 18408885135481104462", "59521270 166 18335135364254525733", "67123 10 18410573989451693185", "8209 1 18410573985151451145" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39398, 10, -2 }, { 4186, 10, -2 }, { 87, 10, -2 }, { 73, 10, -2 }, { 3024, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -657, 10, -2 }, { 269, 10, -2 }, { -64, 10, -2 }, { 1, 10, -2 }, { 4, 10, -2 }, { 2, 10, -2 }, { -62, 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 { 740684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2452, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 11, 48, 53, 28, 50, 31, 17, 83, 78, 69, 12, 3, 65, 34, 15, 51, 33, 26, 30, 39, 24, 70, 58, 4, 79, 5, 68, 7, 18, 16, 20, 56, 8, 21, 54, 74, 71, 22, 55, 42, 73, 64, 49, 10, 45, 80, 75, 72, 13, 36, 47, 85, 67, 84, 19, 14, 25, 2, 66, 77, 76, 43, 52, 40, 82, 62, 9, 38, 29, 27, 41, 57, 81, 6, 37, 61, 32, 23, 60, 59, 63, 44, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.3", "10 0.14", "13 0.06", "19 0.66", "2 -0.65", "21 0.1", "22 0.1", "25 0.15", "28 0.15", "3 -0.57", "4 -0.05", "5 0.09", "50 0.5", "6 0.09", "7 -0.19", "9 -0.29" } }, { 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 { 136, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "3 2 3 19 anion" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }