PC-Compounds ::= { { id { id cid 3608 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 14, 17, 17, 17 }, aid2 { 13, 15, 16, 13, 16, 17, 15, 16, 30, 7, 13, 14, 15, 8, 12, 9, 18, 19, 10, 20, 21, 11, 22, 23, 12, 24, 25, 26, 27, 28, 29, 31, 32, 33 }, order { double, double, double, single, single, single, 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 } }, stereo { tetrahedral { center 6, above 7, top 13, bottom 14, below 15, 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 }, conformers { { x { { 4371, 10, -4 }, { 207, 10, -4 }, { 36854, 10, -4 }, { 20802, 10, -4 }, { 18328, 10, -4 }, { 895, 10, -4 }, { -12605, 10, -4 }, { -12823, 10, -4 }, { -26835, 10, -4 }, { -37047, 10, -4 }, { -37454, 10, -4 }, { -23838, 10, -4 }, { 8681, 10, -4 }, { -255, 10, -4 }, { 6212, 10, -4 }, { 261, 10, -2 }, { 28405, 10, -4 }, { -6551, 10, -4 }, { -867, 10, -3 }, { -29801, 10, -4 }, { -267, 10, -2 }, { -34442, 10, -4 }, { -46995, 10, -4 }, { -42751, 10, -4 }, { -4318, 10, -3 }, { -23937, 10, -4 }, { -4187, 10, -4 }, { 9736, 10, -4 }, { -6224, 10, -4 }, { 22028, 10, -4 }, { 37865, 10, -4 }, { 22308, 10, -4 }, { 30413, 10, -4 } }, y { { -20761, 10, -4 }, { 26311, 10, -4 }, { 3747, 10, -4 }, { -8819, 10, -4 }, { 14403, 10, -4 }, { 2871, 10, -4 }, { 633, 10, -4 }, { -1044, 10, -4 }, { 0, 10, 0 }, { -766, 10, -3 }, { -2433, 10, -4 }, { 138, 10, -4 }, { -9992, 10, -4 }, { 5153, 10, -4 }, { 1557, 10, -3 }, { 3034, 10, -4 }, { -2115, 10, -3 }, { 6394, 10, -4 }, { -10888, 10, -4 }, { 10551, 10, -4 }, { -3845, 10, -4 }, { -18321, 10, -4 }, { -6832, 10, -4 }, { -9695, 10, -4 }, { 6911, 10, -4 }, { 1502, 10, -4 }, { -355, 10, -3 }, { 6977, 10, -4 }, { 1399, 10, -3 }, { 22964, 10, -4 }, { -19506, 10, -4 }, { -28202, 10, -4 }, { -25553, 10, -4 } }, z { { 10377, 10, -4 }, { 2825, 10, -4 }, { -12206, 10, -4 }, { -842, 10, -4 }, { -4392, 10, -4 }, { 836, 10, -3 }, { 214, 10, -3 }, { -12853, 10, -4 }, { -18932, 10, -4 }, { -10607, 10, -4 }, { 3754, 10, -4 }, { 9509, 10, -4 }, { 6114, 10, -4 }, { 23499, 10, -4 }, { 2113, 10, -4 }, { -6192, 10, -4 }, { -2666, 10, -4 }, { -17873, 10, -4 }, { -15352, 10, -4 }, { -19522, 10, -4 }, { -29194, 10, -4 }, { -10569, 10, -4 }, { -15126, 10, -4 }, { 10026, 10, -4 }, { 4132, 10, -4 }, { 20257, 10, -4 }, { 28895, 10, -4 }, { 27689, 10, -4 }, { 2607, 10, -3 }, { -8435, 10, -4 }, { -7874, 10, -4 }, { -8408, 10, -4 }, { 7155, 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 "00000E1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 303333, 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 { 30446, 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 { "10498660 4 15864056655921690039", "11578080 2 17773010008797174080", "12138202 97 17241338000205722746", "13299463 15 17604151419612737935", "14617773 55 18127705833109642848", "14817 1 15697163911291128960", "15375462 189 17775288269856363699", "16945 1 18341331183920045096", "18186145 218 18334860566601772884", "19422 9 18201725024574186711", "200 152 18336832996373629614", "20361792 2 18130211688675684287", "22112679 90 17987523615010701408", "22802520 49 17024021567174796063", "23114952 82 17604161328482390830", "232386 152 16487254413058049405", "23402539 116 18340209601024969286", "23419403 2 17339852176422992578", "23526113 38 17749400277349543928", "23559900 14 16515402963665859568", "25 1 18261115213556526860", "2748010 2 17833008396057098528", "3060560 45 18117538812269962231", "3323516 105 18262804080844826671", "528886 8 18408608084173087224", "7364860 26 15768350898473214185", "74978 22 16629950157719148445", "77492 1 17917440816986708569", "81228 2 16747306195864910971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32228, 10, -2 }, { 54, 10, -1 }, { 183, 10, -2 }, { 164, 10, -2 }, { 161, 10, -2 }, { 32, 10, -2 }, { -23, 10, -2 }, { -205, 10, -2 }, { 202, 10, -2 }, { -108, 10, -2 }, { -17, 10, -2 }, { 37, 10, -2 }, { 5, 10, -2 }, { -67, 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 { 681664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1786, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2, 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 { "16", "1 -0.57", "11 0.14", "12 -0.29", "13 0.57", "15 0.57", "16 0.69", "17 0.3", "2 -0.57", "26 0.15", "3 -0.57", "30 0.37", "4 -0.42", "5 -0.49", "6 0.26", "7 -0.28", "8 0.14" } }, { 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 { 24, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 4 5 6 13 15 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 17, 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 3 } } }