PC-Compounds ::= { { id { id cid 62965837 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 7, 9, 13, 30, 13, 7, 8, 18, 6, 10, 11, 12, 7, 14, 15, 16, 9, 13, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 4, bottom 6, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 9, bottom 13, below 17, 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, 29, 30 }, conformers { { x { { 4184, 10, -4 }, { 40928, 10, -4 }, { 25849, 10, -4 }, { 5071, 10, -4 }, { -27655, 10, -4 }, { -16872, 10, -4 }, { -4393, 10, -4 }, { 183, 10, -2 }, { 20291, 10, -4 }, { -21833, 10, -4 }, { -32665, 10, -4 }, { -39618, 10, -4 }, { 28413, 10, -4 }, { -14047, 10, -4 }, { -21708, 10, -4 }, { -674, 10, -3 }, { 1891, 10, -3 }, { 2826, 10, -4 }, { 22779, 10, -4 }, { 28069, 10, -4 }, { -16252, 10, -4 }, { -15424, 10, -4 }, { -29883, 10, -4 }, { -25096, 10, -4 }, { -35964, 10, -4 }, { -41238, 10, -4 }, { -36491, 10, -4 }, { -44123, 10, -4 }, { -47423, 10, -4 }, { 47725, 10, -4 } }, y { { 23517, 10, -4 }, { -3743, 10, -4 }, { -18605, 10, -4 }, { -2982, 10, -4 }, { -3273, 10, -4 }, { 6143, 10, -4 }, { 8133, 10, -4 }, { 2358, 10, -4 }, { 15397, 10, -4 }, { -17182, 10, -4 }, { 2898, 10, -4 }, { -4753, 10, -4 }, { -7907, 10, -4 }, { 2474, 10, -4 }, { 1586, 10, -3 }, { 9247, 10, -4 }, { 383, 10, -3 }, { -10695, 10, -4 }, { 13776, 10, -4 }, { 21625, 10, -4 }, { -21141, 10, -4 }, { -17213, 10, -4 }, { -24318, 10, -4 }, { 28, 10, -2 }, { 13249, 10, -4 }, { -274, 10, -3 }, { -9214, 10, -4 }, { 4988, 10, -4 }, { -1114, 10, -3 }, { -1035, 10, -3 } }, z { { 224, 10, -3 }, { -334, 10, -3 }, { 5108, 10, -4 }, { -625, 10, -4 }, { 131, 10, -4 }, { 6088, 10, -4 }, { -2396, 10, -4 }, { -4149, 10, -4 }, { 3439, 10, -4 }, { -2883, 10, -4 }, { -13073, 10, -4 }, { 9678, 10, -4 }, { -216, 10, -4 }, { 16065, 10, -4 }, { 7867, 10, -4 }, { -13009, 10, -4 }, { -15017, 10, -4 }, { -6861, 10, -4 }, { 13982, 10, -4 }, { -1075, 10, -4 }, { 5667, 10, -4 }, { -11742, 10, -4 }, { -5037, 10, -4 }, { -2097, 10, -3 }, { -11637, 10, -4 }, { -16949, 10, -4 }, { 19184, 10, -4 }, { 11887, 10, -4 }, { 5394, 10, -4 }, { -818, 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 "03C0C84D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 269068, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "10130415 120 18202005438641078545", "10922523 26 18040710381470835125", "11543360 7 16371021723107772894", "12251169 10 18202007633253192235", "12553582 1 18412825750858884942", "12932764 1 18334010635723819575", "13296908 3 18259700125212455305", "13705890 14 17313107449367078906", "14144814 61 18341897367941668283", "14252887 29 18131361786660621326", "15219456 202 18262230122795397261", "15375462 189 18408325479762610354", "16945 1 18339637961857271057", "18619055 16 18408599266721227493", "19107657 46 18410856559740419222", "20201158 50 18408884027242625706", "20279233 1 18261661666725252053", "20281407 28 18335419054110430320", "20645477 70 18342171189508184391", "20671657 53 18411703166571751916", "20871998 22 18129111043377002222", "21501925 9 18342167873841053792", "2255824 54 18267029529757969220", "23402539 116 17989482992672565357", "23463225 33 18412830170184878399", "23552423 10 18194964277856506581", "23598291 2 18129666425519063245", "23598294 1 18196657285108047856", "2748010 2 18194401314738491566", "3248919 1 17203334437548570877", "7364860 26 18200030797357040944", "74978 22 18341327889986012663", "81228 2 18053670174419264880", "83771 10 18408327682964665000", "8809292 202 18261680379755673971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 25466, 10, -2 }, { 661, 10, -2 }, { 193, 10, -2 }, { 91, 10, -2 }, { 39, 10, -2 }, { 42, 10, -2 }, { 9, 10, -2 }, { -244, 10, -2 }, { -7, 10, -2 }, { -94, 10, -2 }, { -2, 10, -1 }, { 71, 10, -2 }, { 3, 10, -2 }, { 7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 488533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 5, 14, 17, 3, 16, 8, 11, 13, 10, 15, 7, 12, 2, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 -0.46", "13 0.66", "18 0.36", "2 -0.65", "3 -0.57", "30 0.5", "4 -0.9", "7 0.5", "8 0.33", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 13 anion", "4 5 10 11 12 hydrophobe", "5 1 4 7 8 9 rings" } } }, count { heavy-atom 13, 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 } } }