PC-Compounds ::= { { id { id cid 18830713 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { s, o, o, o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 12, 13, 13, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 10, 11, 15, 17, 14, 21, 19, 22, 14, 16, 10, 16, 28, 9, 11, 12, 10, 14, 13, 25, 26, 27, 29, 30, 31, 16, 18, 19, 20, 20, 34, 32, 33, 35, 23, 36, 37, 24, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 3061, 10, -3 }, { -19968, 10, -4 }, { 75, 10, -2 }, { -46134, 10, -4 }, { 25988, 10, -4 }, { 6843, 10, -4 }, { 6952, 10, -4 }, { 41046, 10, -4 }, { 27091, 10, -4 }, { 20237, 10, -4 }, { 44324, 10, -4 }, { 50913, 10, -4 }, { 57599, 10, -4 }, { 20544, 10, -4 }, { -13837, 10, -4 }, { 804, 10, -4 }, { -33244, 10, -4 }, { -23054, 10, -4 }, { -41961, 10, -4 }, { -35658, 10, -4 }, { 395, 10, -4 }, { -54622, 10, -4 }, { -13641, 10, -4 }, { -58728, 10, -4 }, { 47391, 10, -4 }, { 6061, 10, -3 }, { 52571, 10, -4 }, { 93, 10, -3 }, { 61424, 10, -4 }, { 57368, 10, -4 }, { 64764, 10, -4 }, { -50746, 10, -4 }, { -3659, 10, -3 }, { -20999, 10, -4 }, { -45288, 10, -4 }, { 5587, 10, -4 }, { -2, 10, -3 }, { -49317, 10, -4 }, { -63536, 10, -4 }, { -13384, 10, -4 }, { -1887, 10, -3 }, { -19381, 10, -4 }, { -49921, 10, -4 }, { -63942, 10, -4 }, { -65299, 10, -4 } }, y { { 18206, 10, -4 }, { 9001, 10, -4 }, { -19916, 10, -4 }, { -5477, 10, -4 }, { -28422, 10, -4 }, { 31103, 10, -4 }, { 8123, 10, -4 }, { -5115, 10, -4 }, { -6729, 10, -4 }, { 5164, 10, -4 }, { 7952, 10, -4 }, { -16189, 10, -4 }, { 13754, 10, -4 }, { -19155, 10, -4 }, { 20826, 10, -4 }, { 20773, 10, -4 }, { 11671, 10, -4 }, { 31016, 10, -4 }, { 205, 10, -4 }, { 25071, 10, -4 }, { -32005, 10, -4 }, { -16654, 10, -4 }, { -30939, 10, -4 }, { -22261, 10, -4 }, { -24843, 10, -4 }, { -13344, 10, -4 }, { -19301, 10, -4 }, { 249, 10, -4 }, { 9758, 10, -4 }, { 24668, 10, -4 }, { 11274, 10, -4 }, { 3483, 10, -4 }, { -7311, 10, -4 }, { 41439, 10, -4 }, { 29965, 10, -4 }, { -40476, 10, -4 }, { -33452, 10, -4 }, { -24347, 10, -4 }, { -13582, 10, -4 }, { -29293, 10, -4 }, { -22377, 10, -4 }, { -40015, 10, -4 }, { -25291, 10, -4 }, { -14665, 10, -4 }, { -30917, 10, -4 } }, z { { 4021, 10, -4 }, { -4373, 10, -4 }, { 55, 10, -4 }, { 4018, 10, -4 }, { -105, 10, -2 }, { 2821, 10, -4 }, { -1369, 10, -4 }, { 1321, 10, -4 }, { -1063, 10, -4 }, { 85, 10, -4 }, { 4198, 10, -4 }, { 767, 10, -4 }, { 7233, 10, -4 }, { -4324, 10, -4 }, { -1677, 10, -4 }, { 23, 10, -4 }, { -5486, 10, -4 }, { -1054, 10, -4 }, { -8412, 10, -4 }, { -3528, 10, -4 }, { -2854, 10, -4 }, { 1968, 10, -4 }, { 2713, 10, -4 }, { 15417, 10, -4 }, { 648, 10, -3 }, { 4969, 10, -4 }, { -9599, 10, -4 }, { -3653, 10, -4 }, { 16685, 10, -4 }, { 8109, 10, -4 }, { -673, 10, -4 }, { -1409, 10, -3 }, { -1431, 10, -3 }, { 93, 10, -3 }, { -3834, 10, -4 }, { 176, 10, -3 }, { -13705, 10, -4 }, { -3757, 10, -4 }, { -3615, 10, -4 }, { 13535, 10, -4 }, { -1668, 10, -4 }, { 651, 10, -4 }, { 21177, 10, -4 }, { 21335, 10, -4 }, { 14204, 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 "011F557900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 38307, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35523, 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 { "10616163 171 18339640019352080973", "108634 29 18334304170747865978", "11488393 25 17415854500481025510", "12035758 1 18198891682104698696", "12293681 4 17754174499078268226", "13140716 1 17978789335189465673", "13402501 40 18408886274001229587", "138480 1 17259056295122296014", "13911882 115 18342463633646908254", "14765038 42 18130240327670783489", "14787075 74 18130495405757679308", "15196674 1 18339919321075502156", "19591789 44 18411695457205474534", "20028762 73 18129658741928761151", "21197605 99 18124881415519521279", "21623969 137 18411140277016898139", "21673915 165 18412542098238627941", "21796203 349 17901700329241884449", "221490 88 18269557131033580846", "23424784 1240 18340496573122611879", "23559900 14 17909258088555388988", "329604 57 18260552255161026485", "338550 245 18335985345474711293", "3737641 26 18200886088564792839", "392239 28 18410015407912983603", "4073 2 18336827498625885521", "474229 33 18411412921567208924", "484989 97 18340498760020595062", "5104073 3 18270392794272945912", "5309563 4 18337674217643163659", "9709674 26 18196651783181068957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46343, 10, -2 }, { 1219, 10, -2 }, { 433, 10, -2 }, { 86, 10, -2 }, { 407, 10, -2 }, { 76, 10, -2 }, { 11, 10, -2 }, { 32, 10, -1 }, { 305, 10, -2 }, { 201, 10, -2 }, { -7, 10, -2 }, { 54, 10, -2 }, { 29, 10, -2 }, { 207, 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 { 954868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2694, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 28, 22, 30, 17, 18, 4, 12, 27, 42, 16, 7, 31, 39, 35, 25, 20, 43, 21, 14, 41, 9, 29, 37, 44, 38, 32, 6, 36, 8, 46, 24, 47, 23, 40, 2, 11, 19, 10, 15, 26, 3, 5, 34, 33, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 0.1", "11 -0.14", "12 0.18", "13 0.18", "14 0.81", "15 0.05", "16 0.71", "17 -0.04", "18 -0.15", "19 0.46", "2 -0.28", "20 -0.15", "21 0.28", "22 0.28", "28 0.37", "3 -0.43", "34 0.15", "35 0.15", "4 -0.56", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.18", "9 -0.09" } }, { 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 { 9, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 1 8 9 10 11 rings", "5 2 15 17 18 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }