PC-Compounds ::= { { id { id cid 6950723 }, 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 }, element { o, o, 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 }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 11, 11, 4, 6, 7, 8, 5, 12, 13, 9, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 11, 24, 25, 26, 27, 28 }, order { 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 } }, stereo { tetrahedral { center 5, above 4, top 9, bottom 10, below 14, parity clockwise, 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 }, conformers { { x { { -3249, 10, -3 }, { -26317, 10, -4 }, { 21337, 10, -4 }, { 11884, 10, -4 }, { -2731, 10, -4 }, { 36084, 10, -4 }, { 19781, 10, -4 }, { 17266, 10, -4 }, { -9618, 10, -4 }, { -10914, 10, -4 }, { -24281, 10, -4 }, { 16206, 10, -4 }, { 11915, 10, -4 }, { -2897, 10, -4 }, { 37662, 10, -4 }, { 39381, 10, -4 }, { 42601, 10, -4 }, { 10356, 10, -4 }, { 21227, 10, -4 }, { 27512, 10, -4 }, { 7637, 10, -4 }, { 17415, 10, -4 }, { 24594, 10, -4 }, { -9235, 10, -4 }, { -4792, 10, -4 }, { -13329, 10, -4 }, { -5204, 10, -4 }, { -20134, 10, -4 } }, y { { 3857, 10, -4 }, { -16763, 10, -4 }, { -1715, 10, -4 }, { 10622, 10, -4 }, { 8761, 10, -4 }, { 2264, 10, -4 }, { -10786, 10, -4 }, { -9852, 10, -4 }, { -259, 10, -3 }, { 21598, 10, -4 }, { -5397, 10, -4 }, { 18687, 10, -4 }, { 14435, 10, -4 }, { 6517, 10, -4 }, { 8357, 10, -4 }, { 8147, 10, -4 }, { -6512, 10, -4 }, { -16112, 10, -4 }, { -5017, 10, -4 }, { -18577, 10, -4 }, { -14902, 10, -4 }, { -3557, 10, -4 }, { -17842, 10, -4 }, { -496, 10, -4 }, { -12187, 10, -4 }, { 23333, 10, -4 }, { 30273, 10, -4 }, { 21511, 10, -4 } }, z { { 3248, 10, -4 }, { -4374, 10, -4 }, { 347, 10, -4 }, { 1307, 10, -4 }, { -3527, 10, -4 }, { -1114, 10, -4 }, { 12686, 10, -4 }, { -12119, 10, -4 }, { 4289, 10, -4 }, { -1526, 10, -4 }, { 782, 10, -4 }, { -4783, 10, -4 }, { 11606, 10, -4 }, { -14254, 10, -4 }, { -10083, 10, -4 }, { 7521, 10, -4 }, { -1873, 10, -4 }, { 13607, 10, -4 }, { 21894, 10, -4 }, { 12619, 10, -4 }, { -11699, 10, -4 }, { -21099, 10, -4 }, { -13864, 10, -4 }, { 15062, 10, -4 }, { 2805, 10, -4 }, { 9014, 10, -4 }, { -5036, 10, -4 }, { -7407, 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 "006A0F4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 359725, 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 { 30689, 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 { "10857977 72 18202557393240715178", "11062470 55 18186239541199323748", "12138202 97 18192420879659636253", "12897270 3 18335140903543804384", "12932764 1 18333166159032657321", "14128692 85 18337957899410203125", "14252887 29 18269853019730834219", "15757776 16 18264197179051405270", "15775835 57 18260831479395539099", "16945 1 18340198605275883469", "20201158 50 18343585126864479735", "20645477 70 17763174044806944751", "20711985 344 18192725448601501181", "23402539 116 18334851736607772814", "23552423 10 18187367691838029469", "3248919 1 17917707976763633457", "3312278 4 18186523219573346315", "449060 23 18412270536115014830", "8030462 33 17749400208724927842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 503, 10, -2 }, { 167, 10, -2 }, { 95, 10, -2 }, { 25, 10, -2 }, { 47, 10, -2 }, { 0, 10, 0 }, { -101, 10, -2 }, { -8, 10, -2 }, { 76, 10, -2 }, { 1, 10, -1 }, { -47, 10, -2 }, { -31, 10, -2 }, { -18, 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 { 402097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1355, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.9", "11 0.91", "2 -0.9", "9 -0.11" } }, { 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 { 4, 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", "3 1 2 11 anion", "4 3 4 5 9 hydrophobe", "4 3 6 7 8 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }