PC-Compounds ::= { { id { id cid 46496025 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 8, 8, 17, 20, 35, 7, 11, 19, 36, 14, 21, 25, 11, 12, 13, 18, 15, 26, 16, 27, 15, 16, 28, 29, 19, 30, 31, 32, 33, 34, 21, 22, 23, 37, 24, 38, 25, 39, 40 }, order { double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 11, rtop 18, rbottom 10, parity opposite, type planar } }, 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 }, conformers { { x { { -14104, 10, -4 }, { -23736, 10, -4 }, { 57593, 10, -4 }, { 51426, 10, -4 }, { -25589, 10, -4 }, { 12064, 10, -4 }, { 6337, 10, -4 }, { 5162, 10, -3 }, { -52338, 10, -4 }, { 31616, 10, -4 }, { 24537, 10, -4 }, { 38323, 10, -4 }, { 31536, 10, -4 }, { 44873, 10, -4 }, { 44951, 10, -4 }, { 38165, 10, -4 }, { -11551, 10, -4 }, { 32392, 10, -4 }, { -6936, 10, -4 }, { -3064, 10, -3 }, { -45439, 10, -4 }, { -51354, 10, -4 }, { -65243, 10, -4 }, { -72686, 10, -4 }, { -65818, 10, -4 }, { 3844, 10, -3 }, { 26336, 10, -4 }, { 5007, 10, -3 }, { 37889, 10, -4 }, { -9848, 10, -4 }, { -6056, 10, -4 }, { 32499, 10, -4 }, { 27489, 10, -4 }, { 42674, 10, -4 }, { -32074, 10, -4 }, { 11686, 10, -4 }, { -45556, 10, -4 }, { -70259, 10, -4 }, { -83522, 10, -4 }, { -71159, 10, -4 } }, y { { 25387, 10, -4 }, { -10997, 10, -4 }, { -26396, 10, -4 }, { -33205, 10, -4 }, { 776, 10, -4 }, { 25671, 10, -4 }, { 1475, 10, -3 }, { -24528, 10, -4 }, { -83, 10, -3 }, { 11975, 10, -4 }, { 24888, 10, -4 }, { 9673, 10, -4 }, { 2179, 10, -4 }, { -12216, 10, -4 }, { -2421, 10, -4 }, { -9916, 10, -4 }, { 2595, 10, -4 }, { 36224, 10, -4 }, { 15477, 10, -4 }, { -598, 10, -3 }, { -678, 10, -3 }, { -13315, 10, -4 }, { -1377, 10, -3 }, { -7762, 10, -4 }, { -1479, 10, -4 }, { 17243, 10, -4 }, { 3878, 10, -4 }, { -3864, 10, -4 }, { -17315, 10, -4 }, { 3266, 10, -4 }, { -5996, 10, -4 }, { 44724, 10, -4 }, { 39203, 10, -4 }, { 3321, 10, -3 }, { 4789, 10, -4 }, { 6275, 10, -4 }, { -18006, 10, -4 }, { -18796, 10, -4 }, { -7993, 10, -4 }, { 3357, 10, -4 } }, z { { 5754, 10, -4 }, { -8779, 10, -4 }, { 13344, 10, -4 }, { -6594, 10, -4 }, { 11129, 10, -4 }, { -2441, 10, -4 }, { 3062, 10, -4 }, { 2468, 10, -4 }, { 902, 10, -3 }, { -3811, 10, -4 }, { -6032, 10, -4 }, { 8201, 10, -4 }, { -13742, 10, -4 }, { 35, 10, -3 }, { 10282, 10, -4 }, { -11662, 10, -4 }, { 13384, 10, -4 }, { -1233, 10, -3 }, { 6921, 10, -4 }, { 54, 10, -4 }, { -969, 10, -4 }, { -1166, 10, -3 }, { -12131, 10, -4 }, { -2039, 10, -4 }, { 8223, 10, -4 }, { 15999, 10, -4 }, { -23134, 10, -4 }, { 19762, 10, -4 }, { -1962, 10, -3 }, { 2417, 10, -3 }, { 9404, 10, -4 }, { -5454, 10, -4 }, { -21638, 10, -4 }, { -14485, 10, -4 }, { 17844, 10, -4 }, { 4469, 10, -4 }, { -19536, 10, -4 }, { -20346, 10, -4 }, { -2201, 10, -4 }, { 16336, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5791900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 797643, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55911, 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 { "10670039 82 14996550764439980455", "12166972 35 18342176652743423480", "13533116 47 18413388760841602488", "13782708 43 17750242559824705795", "14344974 204 17759514479542716850", "14347332 77 18411982443089975689", "14429115 67 18202568375551264300", "14565420 104 17416106516651469544", "15119646 104 18342459265765355945", "15183329 4 18130796702578030405", "15188451 53 17988921137149658706", "15419008 42 17701827575377259509", "17857418 61 18059858398175563921", "1979834 28 16917359129390688823", "20028762 73 18202565047126612710", "20567600 234 12319734787157272139", "20645477 70 18187650262047426424", "22061861 79 18113616820213430439", "2303208 19 17168151186926270905", "23081809 10 18201727301487082993", "23622692 118 18411421674753068036", "3004659 81 18130797783975976156", "3014965 18 18408601483478240141", "3472631 163 7853563626243768466", "34797466 226 16298955380617108589", "3680242 22 18343589551029266119", "3729539 64 17458901531569689643", "46194498 28 17531243997945384428", "5207 123 18335138657286717948", "531348 171 18412822487675120797", "5372103 7 15938124265048201150", "59682541 52 18334570291727611981", "8988823 20 17274537732231596305", "960060 61 18339368585919601357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46611, 10, -2 }, { 1818, 10, -2 }, { 327, 10, -2 }, { 133, 10, -2 }, { 2343, 10, -2 }, { 62, 10, -2 }, { 5, 10, -2 }, { -1243, 10, -2 }, { 96, 10, -2 }, { -714, 10, -2 }, { 66, 10, -2 }, { -15, 10, -2 }, { -7, 10, -2 }, { -205, 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 { 987007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 113, 27, 105, 162, 31, 43, 67, 108, 25, 131, 130, 66, 65, 75, 109, 53, 63, 33, 3, 146, 7, 143, 90, 23, 99, 24, 107, 2, 159, 64, 161, 56, 14, 136, 111, 115, 150, 15, 119, 45, 151, 164, 163, 80, 141, 11, 13, 58, 94, 50, 117, 148, 32, 154, 102, 51, 100, 44, 30, 126, 84, 86, 158, 21, 106, 156, 26, 157, 82, 114, 22, 155, 48, 137, 57, 95, 85, 144, 46, 127, 19, 59, 132, 16, 135, 152, 88, 101, 76, 20, 81, 147, 121, 35, 69, 18, 29, 87, 73, 49, 133, 68, 77, 93, 145, 36, 112, 78, 39, 10, 61, 34, 138, 140, 12, 47, 52, 60, 79, 116, 98, 89, 41, 74, 167, 125, 104, 120, 153, 124, 54, 42, 91, 97, 83, 72, 38, 165, 134, 71, 17, 92, 139, 40, 28, 9, 149, 96, 70, 62, 55, 128, 5, 103, 166, 122, 37, 160, 118, 123, 142, 129, 8, 4, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.09", "11 0.3", "12 -0.15", "13 -0.15", "14 0.13", "15 -0.15", "16 -0.15", "17 0.36", "18 0.06", "19 0.57", "2 -0.57", "20 0.54", "21 0.4", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "35 0.37", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "5 -0.73", "6 -0.51", "7 -0.37", "8 0.91", "9 -0.62" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "6 10 12 13 14 15 16 rings", "6 9 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }