PC-Compounds ::= { { id { id cid 54695647 }, 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 }, element { o, o, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26 }, aid2 { 9, 42, 6, 4, 6, 7, 8, 10, 6, 9, 11, 12, 13, 9, 27, 14, 15, 16, 17, 18, 28, 19, 29, 20, 30, 21, 31, 22, 32, 23, 33, 24, 34, 24, 35, 25, 36, 25, 37, 26, 38, 26, 39, 40, 41, 43 }, order { single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -23032, 10, -4 }, { -13929, 10, -4 }, { 4352, 10, -4 }, { 8472, 10, -4 }, { -19252, 10, -4 }, { -9438, 10, -4 }, { 13679, 10, -4 }, { -512, 10, -4 }, { -14625, 10, -4 }, { 22672, 10, -4 }, { -33726, 10, -4 }, { 22293, 10, -4 }, { 14077, 10, -4 }, { 28508, 10, -4 }, { 30226, 10, -4 }, { -40322, 10, -4 }, { -40829, 10, -4 }, { 31304, 10, -4 }, { 23087, 10, -4 }, { 41899, 10, -4 }, { 43616, 10, -4 }, { -54021, 10, -4 }, { -54527, 10, -4 }, { 31701, 10, -4 }, { 49452, 10, -4 }, { -61125, 10, -4 }, { 2566, 10, -4 }, { 22028, 10, -4 }, { 7493, 10, -4 }, { 22828, 10, -4 }, { 25843, 10, -4 }, { -3492, 10, -3 }, { -35826, 10, -4 }, { 37993, 10, -4 }, { 23411, 10, -4 }, { 4645, 10, -3 }, { 49486, 10, -4 }, { -59158, 10, -4 }, { -60059, 10, -4 }, { 38716, 10, -4 }, { 59877, 10, -4 }, { -17673, 10, -4 }, { -71791, 10, -4 } }, y { { -28104, 10, -4 }, { 18372, 10, -4 }, { 355, 10, -3 }, { -99, 10, -2 }, { -4549, 10, -4 }, { 6887, 10, -4 }, { 14564, 10, -4 }, { -19895, 10, -4 }, { -17143, 10, -4 }, { -13834, 10, -4 }, { -1797, 10, -4 }, { 15915, 10, -4 }, { 23849, 10, -4 }, { -2215, 10, -3 }, { -9227, 10, -4 }, { -749, 10, -4 }, { -242, 10, -4 }, { 26553, 10, -4 }, { 34486, 10, -4 }, { -2586, 10, -3 }, { -12936, 10, -4 }, { 1855, 10, -4 }, { 2362, 10, -4 }, { 35837, 10, -4 }, { -21254, 10, -4 }, { 341, 10, -3 }, { -3031, 10, -3 }, { 8852, 10, -4 }, { 22879, 10, -4 }, { -25784, 10, -4 }, { -2934, 10, -4 }, { -1929, 10, -4 }, { -1024, 10, -4 }, { 2762, 10, -3 }, { 41703, 10, -4 }, { -3232, 10, -3 }, { -939, 10, -3 }, { 2673, 10, -4 }, { 3576, 10, -4 }, { 44119, 10, -4 }, { -24147, 10, -4 }, { -36211, 10, -4 }, { 5438, 10, -4 } }, z { { -612, 10, -4 }, { -673, 10, -4 }, { -549, 10, -4 }, { -666, 10, -4 }, { -28, 10, -3 }, { -329, 10, -4 }, { -1053, 10, -4 }, { -707, 10, -4 }, { -642, 10, -4 }, { 634, 10, -4 }, { 81, 10, -4 }, { -11941, 10, -4 }, { 9347, 10, -4 }, { -8923, 10, -4 }, { 11417, 10, -4 }, { 12327, 10, -4 }, { -11822, 10, -4 }, { -12429, 10, -4 }, { 8861, 10, -4 }, { -7698, 10, -4 }, { 12643, 10, -4 }, { 1267, 10, -3 }, { -1148, 10, -3 }, { -2027, 10, -4 }, { 3085, 10, -4 }, { 766, 10, -4 }, { -295, 10, -4 }, { -20198, 10, -4 }, { 17942, 10, -4 }, { -17454, 10, -4 }, { 19119, 10, -4 }, { 2169, 10, -3 }, { -21444, 10, -4 }, { -20919, 10, -4 }, { 1697, 10, -3 }, { -15149, 10, -4 }, { 21065, 10, -4 }, { 22204, 10, -4 }, { -20747, 10, -4 }, { -2405, 10, -4 }, { 4043, 10, -4 }, { -846, 10, -4 }, { 1032, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034296DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1072752, 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 { 30448, 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 { "10369192 42 12103261838179572434", "1100329 8 18410011043820243330", "11578080 2 16734985403845444744", "12166972 35 18130504150205255083", "12236239 1 17632570519122587919", "12422481 6 18044629088547766096", "12616971 3 18273214193144771991", "12633257 1 18412262830959743791", "12644460 14 18335430096476753408", "12788726 201 17560257863603341977", "13140716 1 18336829792159559739", "13540713 5 18268984469969621479", "13590594 115 18338802186854292361", "13782708 43 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1 17822835533687641981", "22393880 68 18127137600188036236", "23366157 5 18042402594459342078", "23559900 14 18341891909302336362", "24771293 8 18130495380309135586", "249057 25 17846781794025161513", "25147074 1 18270111456677152935", "3178227 256 18262810575136202131", "335352 9 18410291380788720343", "3411729 13 18261108642911081656", "350125 39 18336266747695875685", "5104073 3 18335993060043051363", "513532 50 17561085847625218612", "57724786 102 18334301980868328841", "5895379 119 17273438104660808849", "67856867 119 18201430424256384961", "6823239 73 16877666772697642213", "7364860 26 18412263978127286500", "7471813 234 18202278065742787001", "7495541 125 17603875481017917219", "81228 2 18050579434997141410", "9841814 1 18187920656198002034", "9971528 1 18201997686146247590", "9981440 41 17764578111953088272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51835, 10, -2 }, { 1136, 10, -2 }, { 377, 10, -2 }, { 12, 10, -1 }, { 1345, 10, -2 }, { 236, 10, -2 }, { -4, 10, -2 }, { -229, 10, -2 }, { -51, 10, -2 }, { -633, 10, -2 }, { 2, 10, -1 }, { 3, 10, -2 }, { 2, 10, -1 }, { -26, 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 { 1155139, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2743, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.53", "10 0.03", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.08", "40 0.15", "41 0.15", "42 0.45", "43 0.15", "5 -0.01", "6 0.62", "7 0.12", "8 -0.15", "9 0.08" } }, { 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 { 3, 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 donor", "1 2 acceptor", "6 10 14 15 20 21 25 rings", "6 11 16 17 22 23 26 rings", "6 3 4 5 6 8 9 rings", "6 7 12 13 18 19 24 rings" } } }, count { heavy-atom 26, 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 3 } } }