PC-Compounds ::= { { id { id cid 44370379 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, 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, 7, 8, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 5, 8, 10, 24, 10, 5, 6, 16, 7, 12, 8, 10, 13, 9, 14, 15, 17, 18, 11, 19, 20, 21, 22, 23 }, order { 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 5, above 1, top 4, bottom 7, below 12, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 10, below 13, 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 }, conformers { { x { { -1942, 10, -4 }, { 35852, 10, -4 }, { 20283, 10, -4 }, { -9, 10, -3 }, { -956, 10, -3 }, { 1332, 10, -3 }, { -22867, 10, -4 }, { 14119, 10, -4 }, { -29564, 10, -4 }, { 2317, 10, -3 }, { -42722, 10, -4 }, { -11089, 10, -4 }, { 15114, 10, -4 }, { -21442, 10, -4 }, { -2962, 10, -3 }, { -165, 10, -3 }, { 15439, 10, -4 }, { 22204, 10, -4 }, { -31419, 10, -4 }, { -23095, 10, -4 }, { -41161, 10, -4 }, { -47368, 10, -4 }, { -49733, 10, -4 }, { 4248, 10, -3 } }, y { { -22745, 10, -4 }, { 3426, 10, -4 }, { 19123, 10, -4 }, { 3442, 10, -4 }, { -7624, 10, -4 }, { -2359, 10, -4 }, { -4796, 10, -4 }, { -14814, 10, -4 }, { 7673, 10, -4 }, { 8014, 10, -4 }, { 10659, 10, -4 }, { -9233, 10, -4 }, { -4661, 10, -4 }, { -3456, 10, -4 }, { -13355, 10, -4 }, { 10734, 10, -4 }, { -12436, 10, -4 }, { -2149, 10, -3 }, { 6306, 10, -4 }, { 16447, 10, -4 }, { 12454, 10, -4 }, { 19588, 10, -4 }, { 2324, 10, -4 }, { 10097, 10, -4 } }, z { { -2041, 10, -4 }, { 1287, 10, -4 }, { -4261, 10, -4 }, { 2651, 10, -4 }, { 4671, 10, -4 }, { 4232, 10, -4 }, { -2157, 10, -4 }, { -4476, 10, -4 }, { 3585, 10, -4 }, { -68, 10, -4 }, { -3423, 10, -4 }, { 15409, 10, -4 }, { 1482, 10, -3 }, { -12968, 10, -4 }, { -872, 10, -4 }, { 9598, 10, -4 }, { -15086, 10, -4 }, { -1355, 10, -4 }, { 14303, 10, -4 }, { 2502, 10, -4 }, { -14109, 10, -4 }, { 876, 10, -4 }, { -2323, 10, -4 }, { -1505, 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 "02A509CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 78538, 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 { 35576, 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 { "10149128 76 18410857706422450901", "11031198 65 18272655636441883811", "11769659 78 11167677459565795724", "12932764 1 16916775272116536691", "13380535 76 18411699885211664395", "13618510 140 18411421691774512709", "14325111 11 18411138056365760315", "14897335 6 18342171159480479023", "15775835 57 18334575750182612901", "170605 34 18334294236915141635", "18186145 218 18271537402972549823", "20281407 28 10015591605349951223", "20606313 2 18338515244520960941", "20645477 70 18127970815807757695", "20653085 51 18336556026400738202", "21028194 46 18339928224247041403", "21040471 1 18270398411863217626", "21499 59 18411975862946396663", "21524375 3 18409163333524544059", "231179 274 18040991800481166917", "23235685 24 18411975866777120641", "23402539 116 18272641368244139044", "23402655 69 18200585892316262493", "23552423 10 18198625441308459787", "23559900 14 17917155005064025048", "25 1 18411703149433983255", "2748010 2 18341067283897236295", "305870 269 18261670393967240691", "528886 8 18412821386955646195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2135, 10, -1 }, { 583, 10, -2 }, { 197, 10, -2 }, { 71, 10, -2 }, { 389, 10, -2 }, { 66, 10, -2 }, { 0, 10, 0 }, { -345, 10, -2 }, { -45, 10, -2 }, { -57, 10, -2 }, { -29, 10, -2 }, { 7, 10, -2 }, { 3, 10, -2 }, { 3, 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 { 403449, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1335, 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 { 1, 35, 5, 38, 27, 30, 29, 36, 32, 13, 7, 28, 37, 34, 14, 19, 9, 21, 24, 20, 33, 17, 22, 31, 23, 26, 2, 15, 6, 11, 18, 25, 10, 4, 16, 12, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.46", "10 0.66", "16 0.36", "2 -0.65", "24 0.5", "3 -0.57", "4 -0.9", "5 0.5", "6 0.33", "8 0.23" } }, { 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 { "7", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 10 anion", "5 1 4 5 6 8 rings" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }