PC-Compounds ::= { { id { id cid 65719653 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 9, 13, 16, 19, 17, 20, 9, 11, 10, 32, 33, 7, 8, 21, 22, 9, 23, 24, 10, 25, 26, 27, 28, 12, 13, 14, 15, 29, 16, 30, 18, 31, 17, 18, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, 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, 37, 38, 39, 40 }, conformers { { x { { -2386, 10, -3 }, { 28078, 10, -4 }, { 49167, 10, -4 }, { -12698, 10, -4 }, { -51507, 10, -4 }, { -41223, 10, -4 }, { -36788, 10, -4 }, { -44035, 10, -4 }, { -24008, 10, -4 }, { -48804, 10, -4 }, { -3135, 10, -4 }, { 10285, 10, -4 }, { -7308, 10, -4 }, { 12747, 10, -4 }, { 20871, 10, -4 }, { 25796, 10, -4 }, { 36381, 10, -4 }, { 3392, 10, -3 }, { 16713, 10, -4 }, { 59409, 10, -4 }, { -33515, 10, -4 }, { -50272, 10, -4 }, { -44864, 10, -4 }, { -35043, 10, -4 }, { -34995, 10, -4 }, { -5165, 10, -3 }, { -41203, 10, -4 }, { -57951, 10, -4 }, { -1876, 10, -4 }, { 4191, 10, -4 }, { 19367, 10, -4 }, { -54186, 10, -4 }, { -42982, 10, -4 }, { 41645, 10, -4 }, { 9804, 10, -4 }, { 11769, 10, -4 }, { 20377, 10, -4 }, { 68915, 10, -4 }, { 5817, 10, -3 }, { 60166, 10, -4 } }, y { { 267, 10, -2 }, { -23629, 10, -4 }, { -665, 10, -3 }, { 7525, 10, -4 }, { -23293, 10, -4 }, { -3535, 10, -4 }, { 10963, 10, -4 }, { -6414, 10, -4 }, { 13996, 10, -4 }, { -20787, 10, -4 }, { 12934, 10, -4 }, { 7876, 10, -4 }, { 23406, 10, -4 }, { -5565, 10, -4 }, { 16395, 10, -4 }, { -10484, 10, -4 }, { -1965, 10, -4 }, { 11475, 10, -4 }, { -31662, 10, -4 }, { 2713, 10, -4 }, { -10409, 10, -4 }, { -5361, 10, -4 }, { 17751, 10, -4 }, { 12668, 10, -4 }, { -4838, 10, -4 }, { 565, 10, -4 }, { -27835, 10, -4 }, { -22564, 10, -4 }, { 29164, 10, -4 }, { -11821, 10, -4 }, { 26961, 10, -4 }, { -33047, 10, -4 }, { -21958, 10, -4 }, { 18671, 10, -4 }, { -32357, 10, -4 }, { -2828, 10, -3 }, { -41799, 10, -4 }, { -2719, 10, -4 }, { 6635, 10, -4 }, { 10674, 10, -4 } }, z { { 5108, 10, -4 }, { -4666, 10, -4 }, { 1602, 10, -4 }, { -8157, 10, -4 }, { 19145, 10, -4 }, { -11742, 10, -4 }, { -1382, 10, -3 }, { 3023, 10, -4 }, { -6428, 10, -4 }, { 5038, 10, -4 }, { 215, 10, -4 }, { 559, 10, -4 }, { 816, 10, -3 }, { -2247, 10, -4 }, { 3707, 10, -4 }, { -1907, 10, -4 }, { 1242, 10, -4 }, { 405, 10, -3 }, { -779, 10, -3 }, { 4906, 10, -4 }, { -15444, 10, -4 }, { -17661, 10, -4 }, { -10824, 10, -4 }, { -24513, 10, -4 }, { 9026, 10, -4 }, { 6732, 10, -4 }, { 1491, 10, -4 }, { -717, 10, -4 }, { 15525, 10, -4 }, { -4569, 10, -4 }, { 5775, 10, -4 }, { 2039, 10, -3 }, { 24568, 10, -4 }, { 6531, 10, -4 }, { 681, 10, -4 }, { -16961, 10, -4 }, { -9724, 10, -4 }, { 4739, 10, -4 }, { 15058, 10, -4 }, { -2579, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03EACD6500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506192, 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 { 35526, 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 { "10591671 39 18334586767517357150", "10616163 171 18201151057813100983", "108634 29 18040725804319301890", "11135609 12 18259994777370376521", "11806522 49 18341887455658542908", "121448 382 17386008338837913769", "13103583 49 17845390993267513779", "13402501 40 18262521506715600515", "13544653 18 18412261761903127997", "13631057 29 18260545649622657707", "13911882 115 18343309149710093894", "14211702 104 18262796268711279202", "14252887 29 17275103908185225356", "14790565 3 17257657145259876669", "14957384 54 10015580576010981525", "15196674 1 18200305499486492652", "193927 3 18413112761884897125", "200 152 18201145585893370948", "20403669 9 18187366580006255787", "20645477 70 18058996286285245205", "21054139 6 17168139066090815714", "21267235 1 18273214184122574196", "21623969 137 18341051899329507335", "221490 88 18269839718401780302", "23402539 116 14634864215175031189", "23557571 272 17968646125939235733", "23559900 14 18338784667830566649", "26918003 58 18410287000206843293", "329604 57 18260833742953911389", "3737641 26 18130518439361495295", "392239 28 17488159643421619120", "4073 2 18337108973407112072", "474229 33 18412538825937797918", "4921388 177 17822009783897512229", "5104073 3 18128810855349102744", "5486654 36 18055363426689228115", "57307002 85 18041297533254447858", "9709674 26 18197496229575487951", "9795274 37 18119246164749766459", "9862886 166 17822291326839423419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1146, 10, -2 }, { 314, 10, -2 }, { 111, 10, -2 }, { 64, 10, -2 }, { 127, 10, -2 }, { -12, 10, -2 }, { 527, 10, -2 }, { -218, 10, -2 }, { -163, 10, -2 }, { -44, 10, -2 }, { -159, 10, -2 }, { 29, 10, -2 }, { 189, 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 { 807873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2304, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 76, 62, 118, 37, 94, 15, 3, 35, 102, 68, 96, 107, 90, 21, 43, 116, 42, 34, 111, 64, 45, 104, 93, 91, 47, 88, 70, 75, 66, 25, 23, 95, 106, 11, 100, 9, 115, 1, 30, 59, 40, 98, 51, 69, 2, 117, 65, 53, 92, 28, 18, 22, 105, 57, 8, 86, 63, 82, 101, 78, 29, 55, 12, 54, 110, 67, 99, 39, 60, 6, 36, 61, 79, 108, 73, 84, 33, 26, 109, 16, 13, 80, 87, 7, 10, 112, 52, 14, 5, 20, 72, 44, 114, 24, 38, 19, 27, 17, 85, 113, 58, 50, 41, 97, 48, 49, 46, 31, 83, 71, 89, 56, 77, 81, 103, 32, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.27", "11 0.17", "12 0.05", "13 -0.11", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 0.28", "2 -0.36", "20 0.28", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.36", "33 0.36", "34 0.15", "4 -0.57", "5 -0.99", "7 0.18", "9 0.2" } }, { 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 { 7, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 1 4 9 11 13 rings", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 20, 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 } } }