PC-Compounds ::= { { id { id cid 54686746 }, 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 }, element { cl, o, o, o, n, n, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 10, 40, 11, 14, 7, 11, 18, 12, 14, 30, 8, 15, 10, 16, 10, 11, 14, 13, 26, 27, 17, 28, 29, 19, 31, 20, 32, 21, 22, 33, 34, 35, 20, 36, 37, 23, 38, 24, 39, 25, 41, 25, 42 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -49593, 10, -4 }, { 15481, 10, -4 }, { 8402, 10, -4 }, { -87, 10, -4 }, { 25669, 10, -4 }, { -10334, 10, -4 }, { 32992, 10, -4 }, { 29321, 10, -4 }, { 11141, 10, -4 }, { 18025, 10, -4 }, { 14919, 10, -4 }, { -22534, 10, -4 }, { -33512, 10, -4 }, { -26, 10, -3 }, { 43811, 10, -4 }, { 36561, 10, -4 }, { -37553, 10, -4 }, { 2957, 10, -3 }, { 50876, 10, -4 }, { 47254, 10, -4 }, { -31022, 10, -4 }, { -47813, 10, -4 }, { -34754, 10, -4 }, { -51545, 10, -4 }, { -45016, 10, -4 }, { -20337, 10, -4 }, { -25738, 10, -4 }, { -42302, 10, -4 }, { -30233, 10, -4 }, { -9397, 10, -4 }, { 47026, 10, -4 }, { 34014, 10, -4 }, { 23193, 10, -4 }, { 39875, 10, -4 }, { 28581, 10, -4 }, { 59195, 10, -4 }, { 52718, 10, -4 }, { -23024, 10, -4 }, { -52959, 10, -4 }, { 806, 10, -3 }, { -29574, 10, -4 }, { -59552, 10, -4 } }, y { { -37849, 10, -4 }, { 12601, 10, -4 }, { 9302, 10, -4 }, { 3138, 10, -3 }, { -3025, 10, -4 }, { 1615, 10, -3 }, { -6809, 10, -4 }, { -1438, 10, -4 }, { 11456, 10, -4 }, { 7983, 10, -4 }, { 5851, 10, -4 }, { 23518, 10, -4 }, { 20142, 10, -4 }, { 2081, 10, -3 }, { -15793, 10, -4 }, { -5181, 10, -4 }, { 5607, 10, -4 }, { -8639, 10, -4 }, { -19396, 10, -4 }, { -14089, 10, -4 }, { -3645, 10, -4 }, { 1423, 10, -4 }, { -17081, 10, -4 }, { -12014, 10, -4 }, { -21265, 10, -4 }, { 34243, 10, -4 }, { 21132, 10, -4 }, { 26405, 10, -4 }, { 22721, 10, -4 }, { 7082, 10, -4 }, { -20214, 10, -4 }, { -123, 10, -3 }, { -4931, 10, -4 }, { -5741, 10, -4 }, { -19535, 10, -4 }, { -26342, 10, -4 }, { -16857, 10, -4 }, { -521, 10, -4 }, { 8535, 10, -4 }, { 18861, 10, -4 }, { -24178, 10, -4 }, { -15133, 10, -4 } }, z { { 975, 10, -4 }, { 21942, 10, -4 }, { -25122, 10, -4 }, { -72, 10, -2 }, { -15766, 10, -4 }, { 7178, 10, -4 }, { -4095, 10, -4 }, { 8341, 10, -4 }, { -184, 10, -3 }, { 9191, 10, -4 }, { -15238, 10, -4 }, { 96, 10, -2 }, { -458, 10, -4 }, { -1013, 10, -4 }, { -4745, 10, -4 }, { 19829, 10, -4 }, { -101, 10, -4 }, { -2869, 10, -3 }, { 6731, 10, -4 }, { 19023, 10, -4 }, { -8245, 10, -4 }, { 8371, 10, -4 }, { -7919, 10, -4 }, { 8698, 10, -4 }, { 553, 10, -4 }, { 9172, 10, -4 }, { 19801, 10, -4 }, { 1517, 10, -4 }, { -10613, 10, -4 }, { 11669, 10, -4 }, { -14133, 10, -4 }, { 29637, 10, -4 }, { -36764, 10, -4 }, { -3097, 10, -3 }, { -28385, 10, -4 }, { 6031, 10, -4 }, { 2799, 10, -3 }, { -14907, 10, -4 }, { 14777, 10, -4 }, { 21602, 10, -4 }, { -14319, 10, -4 }, { 15355, 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 "0342741A00000001" }, { 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 { 673006, 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 { 35547, 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 { "10042902 136 18334857212364365338", "10928967 22 18261966261938900179", "11370993 144 16558194787275737889", "11720765 8 12253830017170394240", "11796584 16 18337105644807321250", "1200032 147 9726256306117997055", "12390115 104 15193279903799031400", "12633257 1 16845566552109634059", "13583140 156 17840278075035184168", "13726171 33 18055385575852209893", "14251751 18 18411136935321514499", "14251764 38 12389583372267929203", "14251764 75 8718008494587061183", "14341114 328 13398623957114385395", "14480069 147 17241061980254404939", "14508693 111 18261110828548548602", "14848178 5 18261100868381933323", "14848178 96 8718289930755565491", "15163728 17 9943529643356787029", "17349148 13 17967819310121413098", "1813 80 18334576862727134637", "20403669 9 18272933834564412455", "20600515 1 18198906915832223936", "20626108 58 18333732433290733468", "21756936 100 13110379335189025682", "221357 26 14779551153913921229", "23559900 14 17988093204989441300", "238 59 14562803387279852409", "25222932 49 17692254453497872431", "2838139 119 9079105675026976994", "3383291 50 18343584011386351395", "339767 52 18336259046803098423", "3459 110 16630229390338042719", "44062 13 18186513298874041191", "463206 1 18186803595381782315", "49207404 50 17131825418335280868", "5104073 3 18130234873563321819", "602551 16 18268991994973356800", "66674814 147 17313096424112925266", "7471813 234 17241051998834811124", "7808743 9 9367341544283227787", "7970288 3 18334855039327627075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48879, 10, -2 }, { 1206, 10, -2 }, { 319, 10, -2 }, { 207, 10, -2 }, { 489, 10, -2 }, { 6, 10, -1 }, { -8, 10, -1 }, { 1086, 10, -2 }, { 331, 10, -2 }, { 374, 10, -2 }, { 21, 10, -2 }, { -285, 10, -2 }, { 8, 10, -2 }, { -52, 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 { 1049675, 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 { 2701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 10, 19, 9, 27, 3, 14, 17, 16, 12, 26, 2, 8, 23, 24, 15, 13, 22, 6, 7, 4, 25, 21, 5, 18, 20 } } } } }, 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 { "35", "1 -0.18", "10 0.05", "11 0.62", "12 0.3", "13 0.14", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.3", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.45", "41 0.15", "42 0.15", "5 -0.48", "6 -0.73", "7 0.12", "8 0.03", "9 0.03" } }, { 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 { 5, 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 donor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 17 21 22 23 24 25 rings", "6 5 7 8 9 10 11 rings", "6 7 8 15 16 19 20 rings" } } }, count { heavy-atom 25, 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 7 } } }