PC-Compounds ::= { { id { id cid 60059992 }, 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 { o, o, o, n, c, c, c, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 13, 16, 15, 20, 15, 6, 9, 12, 7, 8, 9, 8, 11, 10, 25, 26, 27, 28, 15, 29, 30, 13, 31, 14, 32, 14, 33, 17, 34, 35, 18, 19, 21, 36, 22, 37, 24, 38, 39, 23, 40, 23, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 { { -32722, 10, -4 }, { 68194, 10, -4 }, { 67483, 10, -4 }, { 6812, 10, -4 }, { 25595, 10, -4 }, { 3391, 10, -4 }, { 39773, 10, -4 }, { 14884, 10, -4 }, { 20391, 10, -4 }, { 47622, 10, -4 }, { -10339, 10, -4 }, { -2506, 10, -4 }, { -19355, 10, -4 }, { -15438, 10, -4 }, { 62125, 10, -4 }, { -3957, 10, -3 }, { -54104, 10, -4 }, { -5876, 10, -3 }, { -62959, 10, -4 }, { 82071, 10, -4 }, { -72272, 10, -4 }, { -7647, 10, -3 }, { -81128, 10, -4 }, { 8728, 10, -3 }, { 44498, 10, -4 }, { 40508, 10, -4 }, { 15469, 10, -4 }, { 25195, 10, -4 }, { 47271, 10, -4 }, { 43071, 10, -4 }, { -13352, 10, -4 }, { 1082, 10, -4 }, { -22965, 10, -4 }, { -35439, 10, -4 }, { -3854, 10, -3 }, { -51955, 10, -4 }, { -59447, 10, -4 }, { 8763, 10, -3 }, { 8328, 10, -3 }, { -75897, 10, -4 }, { -83365, 10, -4 }, { -91648, 10, -4 }, { 97886, 10, -4 }, { 85973, 10, -4 }, { 8169, 10, -3 } }, y { { -969, 10, -4 }, { -957, 10, -4 }, { 2051, 10, -3 }, { -11169, 10, -4 }, { 89, 10, -4 }, { 2248, 10, -4 }, { 3245, 10, -4 }, { 9348, 10, -4 }, { -12416, 10, -4 }, { 6472, 10, -4 }, { 5738, 10, -4 }, { -21161, 10, -4 }, { -3921, 10, -4 }, { -17859, 10, -4 }, { 9838, 10, -4 }, { -1708, 10, -4 }, { 1254, 10, -4 }, { 14377, 10, -4 }, { -912, 10, -3 }, { 7, 10, -2 }, { 17128, 10, -4 }, { -637, 10, -3 }, { 6754, 10, -4 }, { -12051, 10, -4 }, { -5179, 10, -4 }, { 11763, 10, -4 }, { 20034, 10, -4 }, { -22095, 10, -4 }, { -1898, 10, -4 }, { 1506, 10, -3 }, { 16115, 10, -4 }, { -31345, 10, -4 }, { -25336, 10, -4 }, { 5515, 10, -4 }, { -11689, 10, -4 }, { 22547, 10, -4 }, { -19382, 10, -4 }, { 2836, 10, -4 }, { 9038, 10, -4 }, { 27347, 10, -4 }, { -14445, 10, -4 }, { 8895, 10, -4 }, { -11132, 10, -4 }, { -20519, 10, -4 }, { -14419, 10, -4 } }, z { { -6133, 10, -4 }, { 1004, 10, -4 }, { -7409, 10, -4 }, { -1559, 10, -4 }, { 2873, 10, -4 }, { -197, 10, -4 }, { 5469, 10, -4 }, { 2541, 10, -4 }, { 327, 10, -4 }, { -7383, 10, -4 }, { -1793, 10, -4 }, { -4375, 10, -4 }, { -4517, 10, -4 }, { -5875, 10, -4 }, { -4759, 10, -4 }, { 6224, 10, -4 }, { 3957, 10, -4 }, { 477, 10, -3 }, { 1036, 10, -4 }, { 4094, 10, -4 }, { 2662, 10, -4 }, { -1072, 10, -4 }, { -258, 10, -4 }, { 10375, 10, -4 }, { 10682, 10, -4 }, { 12354, 10, -4 }, { 4122, 10, -4 }, { -307, 10, -4 }, { -14461, 10, -4 }, { -12472, 10, -4 }, { -807, 10, -4 }, { -5264, 10, -4 }, { -8084, 10, -4 }, { 13398, 10, -4 }, { 107, 10, -2 }, { 7017, 10, -4 }, { 353, 10, -4 }, { -5103, 10, -4 }, { 11099, 10, -4 }, { 329, 10, -3 }, { -3353, 10, -4 }, { -1902, 10, -4 }, { 12874, 10, -4 }, { 3556, 10, -4 }, { 19488, 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 "0394715800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 497268, 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 { 30547, 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 { "10 15 18333452037152498553", "10050765 1 18122627141287033261", "10299344 5 18260829301931301658", "106641 1 17967537904644575923", "10670039 82 16271933675536583107", "11315181 36 8430316849310047655", "12166972 35 11455889161157994051", "12236239 1 18260550060949482084", "13533116 47 11239731742785559708", "13685833 64 8430598306305035621", "14150023 24 18410006620041143763", "14251764 18 18409445886300721187", "14251764 46 18412262839760356546", "15183329 4 15123795063342342181", "15301273 46 14779542370779835610", "15461852 350 18060418054274152575", "15840311 113 17894916269405012644", "15849732 13 18412266155311839117", "18006028 8 10809341148285463695", "18681886 176 18130782400267992833", "19611394 137 18116447023536736347", "20281389 69 18335417989280658124", "20554085 129 17275095120993925914", "21095086 128 17458343048165568530", "21150785 3 12391511984176198218", "21315763 28 18335421287367090036", "21792934 111 18341603824977781536", "21792961 116 18040987402355606156", "22224240 67 16587742061959383507", "232437 2 18186239541742857355", "23559900 14 11599712983284813230", "246663 6 14201398275017162896", "249057 3 15482665810098702808", "3009799 131 15913610575533402874", "335352 9 18343021120834471900", "33684 2 18411418410630170385", "34797466 226 13912326777266712866", "4073 2 18334020484812460027", "4339292 15 16486679386521970399", "4340502 62 16515404066792226426", "437795 83 18338223857694331037", "54039377 194 8718537325435931305", "5758199 1 18259987084967885259", "59755656 520 18334852857494711839" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 2723, 10, -2 }, { 166, 10, -2 }, { 81, 10, -2 }, { 1212, 10, -2 }, { 17, 10, -2 }, { -3, 10, -2 }, { -635, 10, -2 }, { -387, 10, -2 }, { -13, 10, -2 }, { 18, 10, -2 }, { 58, 10, -2 }, { 1, 10, -2 }, { -133, 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 { 1005366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2625, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 88, 74, 76, 10, 5, 92, 73, 56, 77, 58, 63, 19, 18, 51, 84, 57, 32, 35, 46, 4, 43, 38, 80, 65, 75, 70, 16, 2, 69, 90, 33, 95, 45, 11, 7, 48, 79, 42, 87, 72, 55, 36, 40, 6, 53, 71, 15, 34, 37, 59, 41, 52, 64, 61, 62, 30, 12, 21, 91, 14, 3, 26, 60, 23, 49, 68, 47, 89, 54, 28, 81, 82, 66, 85, 29, 94, 9, 13, 83, 44, 93, 78, 27, 20, 50, 31, 8, 22, 17, 39, 86, 67, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.06", "11 -0.11", "12 -0.18", "13 0.08", "14 -0.15", "15 0.66", "16 0.42", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "27 0.15", "28 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "5 -0.18", "6 -0.2", "7 0.18", "8 -0.15", "9 -0.3" } }, { 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "5 4 5 6 8 9 rings", "6 17 18 19 21 22 23 rings", "6 4 6 11 12 13 14 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 1 } } }