PC-Compounds ::= { { id { id cid 747597 }, 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 }, element { br, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20 }, aid2 { 19, 8, 10, 12, 8, 9, 10, 10, 12, 24, 8, 11, 12, 14, 21, 22, 13, 23, 15, 16, 20, 25, 17, 26, 18, 27, 19, 28, 19, 29, 30, 31 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 12, right 11, rtop 13, rbottom 23, parity any, 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 }, conformers { { x { { -57724, 10, -4 }, { -1876, 10, -4 }, { 44386, 10, -4 }, { 17628, 10, -4 }, { 21298, 10, -4 }, { 30615, 10, -4 }, { 681, 10, -3 }, { 8042, 10, -4 }, { 2302, 10, -3 }, { 3289, 10, -3 }, { -5422, 10, -4 }, { 18533, 10, -4 }, { -17609, 10, -4 }, { 24068, 10, -4 }, { -23039, 10, -4 }, { -24482, 10, -4 }, { -34932, 10, -4 }, { -36374, 10, -4 }, { -41599, 10, -4 }, { 15766, 10, -4 }, { 32196, 10, -4 }, { 14686, 10, -4 }, { -6738, 10, -4 }, { 38923, 10, -4 }, { 32186, 10, -4 }, { -17993, 10, -4 }, { -20569, 10, -4 }, { -38871, 10, -4 }, { -41446, 10, -4 }, { 171, 10, -2 }, { 755, 10, -3 } }, y { { -13858, 10, -4 }, { -8949, 10, -4 }, { -2455, 10, -4 }, { 33333, 10, -4 }, { -6254, 10, -4 }, { 1505, 10, -3 }, { 12564, 10, -4 }, { -1819, 10, -4 }, { -20338, 10, -4 }, { 1692, 10, -4 }, { 17751, 10, -4 }, { 21455, 10, -4 }, { 10365, 10, -4 }, { -28316, 10, -4 }, { 3491, 10, -4 }, { 9805, 10, -4 }, { -3695, 10, -4 }, { 2618, 10, -4 }, { -4134, 10, -4 }, { -38307, 10, -4 }, { -2166, 10, -3 }, { -23727, 10, -4 }, { 28228, 10, -4 }, { 20826, 10, -4 }, { -25955, 10, -4 }, { 3713, 10, -4 }, { 15008, 10, -4 }, { -8899, 10, -4 }, { 238, 10, -3 }, { -43802, 10, -4 }, { -41157, 10, -4 } }, z { { 2513, 10, -4 }, { 4009, 10, -4 }, { 4538, 10, -4 }, { -5607, 10, -4 }, { 4085, 10, -4 }, { -501, 10, -4 }, { -1018, 10, -4 }, { 2551, 10, -4 }, { 7505, 10, -4 }, { 2838, 10, -4 }, { -2829, 10, -4 }, { -2653, 10, -4 }, { -1581, 10, -4 }, { -5066, 10, -4 }, { -1259, 10, -3 }, { 10685, 10, -4 }, { -11377, 10, -4 }, { 11899, 10, -4 }, { 868, 10, -4 }, { -827, 10, -3 }, { 13344, 10, -4 }, { 13766, 10, -4 }, { -5418, 10, -4 }, { -1465, 10, -4 }, { -11903, 10, -4 }, { -22228, 10, -4 }, { 19405, 10, -4 }, { -20069, 10, -4 }, { 2151, 10, -3 }, { -17524, 10, -4 }, { -1792, 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 "000B684D00000001" }, { 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 { 519137, 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 { 40596, 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 { "10366900 7 17822018617906612577", "10616163 171 18341612680741494031", "12107183 9 17838349488832785145", "12236239 1 18059578027074156537", "12363563 72 18043246829978663074", "12553582 1 18338799983699268358", "12596602 18 16988284287188496547", "13140716 1 18192990641626107872", "13533116 47 18272091613332402587", "13583140 156 17489009480021463617", "13836976 161 18261958569245654268", "13862211 1 18334290938702180714", "14844126 61 16533130066627590762", "14848160 33 18260820458662607195", "14863182 85 18409454682858064782", "15375462 189 18060134362529872881", "15635459 17 18187085048646097275", "15848702 151 18408325463131081411", "16945 1 18408323293682395628", "17138139 8 17266913864934231471", "17492 89 18341615863502138307", "200 152 18411414042675115945", "20028762 73 18201155580345975446", "20645477 70 18334289894645092069", "21197605 99 17975423726404289595", "21267235 1 18410017645173959850", "2255824 54 18338239374635184492", "2334 1 17903920298736238728", "23557571 272 16877933950218607965", "23559900 14 18410287000280469041", "23598288 3 17488742255988794761", "2748010 2 18048021979219122036", "3060560 45 18410576223451865974", "33824 294 18335137639199867561", "602551 16 15769207388209216837", "7097593 13 18128545872836084433", "7364860 26 18411140238209068644", "81228 2 17472122987084278480", "9709674 26 18334019380509706843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38996, 10, -2 }, { 878, 10, -2 }, { 333, 10, -2 }, { 102, 10, -2 }, { 877, 10, -2 }, { 183, 10, -2 }, { -4, 10, -2 }, { 324, 10, -2 }, { 112, 10, -2 }, { -372, 10, -2 }, { -9, 10, -1 }, { 61, 10, -2 }, { 9, 10, -2 }, { -8, 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 { 820514, 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 { 2228, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, 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 { "29", "1 -0.11", "10 0.69", "11 -0.18", "12 0.62", "13 0.03", "14 -0.29", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.57", "20 -0.3", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 0.44" } }, { 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 { 34, 10, -1 } }, { 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 13 15 16 17 18 19 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }