PC-Compounds ::= { { id { id cid 8697 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 26, 8, 4, 6, 8, 11, 5, 12, 13, 7, 14, 15, 9, 16, 17, 10, 18, 19, 20, 21, 22, 23, 24, 25 }, order { 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 11, 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 }, conformers { { x { { -12508, 10, -4 }, { -11731, 10, -4 }, { -8334, 10, -4 }, { 5341, 10, -4 }, { 17401, 10, -4 }, { -19572, 10, -4 }, { 31007, 10, -4 }, { -11005, 10, -4 }, { -33268, 10, -4 }, { 42669, 10, -4 }, { -8078, 10, -4 }, { 6802, 10, -4 }, { 5301, 10, -4 }, { 15887, 10, -4 }, { 17735, 10, -4 }, { -17402, 10, -4 }, { -19967, 10, -4 }, { 30959, 10, -4 }, { 32579, 10, -4 }, { -3325, 10, -3 }, { -40785, 10, -4 }, { -36387, 10, -4 }, { 52105, 10, -4 }, { 41617, 10, -4 }, { 43243, 10, -4 }, { -14207, 10, -4 } }, y { { -18467, 10, -4 }, { -13509, 10, -4 }, { 4476, 10, -4 }, { 9421, 10, -4 }, { 1182, 10, -4 }, { 13904, 10, -4 }, { 5523, 10, -4 }, { -9914, 10, -4 }, { 9829, 10, -4 }, { -2444, 10, -4 }, { 4742, 10, -4 }, { 1983, 10, -3 }, { 9466, 10, -4 }, { -9343, 10, -4 }, { 1542, 10, -4 }, { 24115, 10, -4 }, { 14145, 10, -4 }, { 4565, 10, -4 }, { 16138, 10, -4 }, { 9282, 10, -4 }, { 17198, 10, -4 }, { 112, 10, -4 }, { 1079, 10, -4 }, { -13083, 10, -4 }, { -1363, 10, -4 }, { -27644, 10, -4 } }, z { { 9194, 10, -4 }, { -12901, 10, -4 }, { 2917, 10, -4 }, { -2148, 10, -4 }, { 2574, 10, -4 }, { -1745, 10, -4 }, { -2928, 10, -4 }, { -1206, 10, -4 }, { 3534, 10, -4 }, { 2708, 10, -4 }, { 13898, 10, -4 }, { 1004, 10, -4 }, { -13126, 10, -4 }, { -113, 10, -4 }, { 13538, 10, -4 }, { 1615, 10, -4 }, { -12705, 10, -4 }, { -13849, 10, -4 }, { -679, 10, -4 }, { 14466, 10, -4 }, { 528, 10, -4 }, { -415, 10, -4 }, { -1572, 10, -4 }, { 364, 10, -4 }, { 13585, 10, -4 }, { 6174, 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 "000021F900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 49777, 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 { 30507, 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 { "11062470 55 15410890739030741280", "12932764 1 16009019623239151928", "13380535 76 18412263900237756430", "14325111 11 18338800000879260841", "14577589 140 18343867723144087870", "14993402 34 18260261936989234253", "15310529 11 14779533574517917496", "20279233 1 17346602967691096060", "20645464 45 18060424603265828676", "20871998 184 18271533099209714535", "23235685 24 18343017748863248529", "23380061 50 17560788953615402944", "23402539 116 17917138416956277221", "23552423 10 18043532935067164572", "3248919 1 18115298003572934172", "366044 4 18273213058772421221", "528862 383 17751071410332698251", "6333449 129 18202558492747217661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19406, 10, -2 }, { 59, 10, -1 }, { 155, 10, -2 }, { 84, 10, -2 }, { 561, 10, -2 }, { 55, 10, -2 }, { 1, 10, -1 }, { -119, 10, -2 }, { -6, 10, -1 }, { -113, 10, -2 }, { -1, 10, -2 }, { -2, 10, -1 }, { 26, 10, -2 }, { -16, 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 { 352795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1246, 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 { 2, 45, 75, 35, 28, 86, 66, 24, 4, 25, 81, 41, 78, 39, 64, 79, 59, 30, 85, 20, 65, 50, 37, 69, 83, 54, 52, 72, 48, 10, 22, 71, 82, 67, 36, 63, 42, 76, 8, 70, 33, 60, 13, 74, 56, 77, 26, 80, 11, 58, 15, 57, 68, 23, 38, 53, 62, 9, 43, 84, 51, 73, 18, 61, 3, 34, 32, 1, 29, 49, 31, 55, 47, 21, 6, 12, 7, 44, 46, 17, 19, 27, 40, 16, 14, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "2 -0.57", "26 0.5", "3 0.06", "8 0.66" } }, { 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 { 5, 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 10 hydrophobe", "1 2 acceptor", "1 9 hydrophobe", "3 1 2 8 anion", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 10, 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 } } }