PC-Compounds ::= { { id { id cid 3229 }, 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 { f, o, o, o, n, n, n, n, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 16, 19, 23, 40, 23, 9, 10, 13, 11, 12, 32, 14, 18, 20, 13, 14, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 16, 15, 17, 19, 17, 33, 22, 34, 35, 21, 21, 36, 23, 37, 38, 39 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -21154, 10, -4 }, { 29252, 10, -4 }, { 52271, 10, -4 }, { 56093, 10, -4 }, { -3015, 10, -3 }, { -57757, 10, -4 }, { 14852, 10, -4 }, { -7903, 10, -4 }, { -34879, 10, -4 }, { -38552, 10, -4 }, { -49642, 10, -4 }, { -53188, 10, -4 }, { -16383, 10, -4 }, { 5479, 10, -4 }, { 10289, 10, -4 }, { -1234, 10, -3 }, { 1283, 10, -4 }, { 9319, 10, -4 }, { 24891, 10, -4 }, { 28389, 10, -4 }, { 33955, 10, -4 }, { 7323, 10, -4 }, { 48551, 10, -4 }, { -33403, 10, -4 }, { -29165, 10, -4 }, { -35522, 10, -4 }, { -37517, 10, -4 }, { -50881, 10, -4 }, { -53221, 10, -4 }, { -59389, 10, -4 }, { -54543, 10, -4 }, { -67506, 10, -4 }, { 4711, 10, -4 }, { 16224, 10, -4 }, { -46, 10, -4 }, { 34422, 10, -4 }, { 195, 10, -4 }, { 16748, 10, -4 }, { 3464, 10, -4 }, { 62022, 10, -4 } }, y { { 26499, 10, -4 }, { 22611, 10, -4 }, { 13101, 10, -4 }, { -8127, 10, -4 }, { 1116, 10, -4 }, { -5684, 10, -4 }, { -14794, 10, -4 }, { -6745, 10, -4 }, { -12155, 10, -4 }, { 8073, 10, -4 }, { -11588, 10, -4 }, { 7905, 10, -4 }, { 3609, 10, -4 }, { -4328, 10, -4 }, { 8663, 10, -4 }, { 16599, 10, -4 }, { 19148, 10, -4 }, { -28059, 10, -4 }, { 11357, 10, -4 }, { -12162, 10, -4 }, { -191, 10, -4 }, { -35675, 10, -4 }, { 828, 10, -4 }, { -19319, 10, -4 }, { -15742, 10, -4 }, { 18492, 10, -4 }, { 309, 10, -3 }, { -5842, 10, -4 }, { -21742, 10, -4 }, { 12155, 10, -4 }, { 14244, 10, -4 }, { -54, 10, -2 }, { 29286, 10, -4 }, { -33785, 10, -4 }, { -27698, 10, -4 }, { -21026, 10, -4 }, { -3058, 10, -3 }, { -36714, 10, -4 }, { -45712, 10, -4 }, { 1417, 10, -3 } }, z { { -4619, 10, -4 }, { -3533, 10, -4 }, { 4885, 10, -4 }, { -2713, 10, -4 }, { 1, 10, -3 }, { 2563, 10, -4 }, { 3311, 10, -4 }, { 1646, 10, -4 }, { -4156, 10, -4 }, { 982, 10, -3 }, { -807, 10, -3 }, { 5417, 10, -4 }, { -341, 10, -4 }, { 13, 10, -2 }, { -1075, 10, -4 }, { -2722, 10, -4 }, { -309, 10, -3 }, { 5722, 10, -4 }, { -1465, 10, -4 }, { 292, 10, -3 }, { 741, 10, -4 }, { -7219, 10, -4 }, { 667, 10, -4 }, { 4027, 10, -4 }, { -1281, 10, -3 }, { 11279, 10, -4 }, { 19548, 10, -4 }, { -17336, 10, -4 }, { -10094, 10, -4 }, { 13384, 10, -4 }, { -3437, 10, -4 }, { -412, 10, -4 }, { -4943, 10, -4 }, { 12056, 10, -4 }, { 11426, 10, -4 }, { 462, 10, -3 }, { -13786, 10, -4 }, { -12698, 10, -4 }, { -5175, 10, -4 }, { 4972, 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 "00000C9D00000001" }, { 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 { 666836, 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 { 55914, 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 { "10090160 65 18186800287861162315", "10616163 171 18411982468669849479", "10906281 52 18187948156662672753", "10967382 1 18408886247693004618", "1100329 8 18265330792940875714", "11488393 25 17772489914302121910", "11578080 2 16807843235937081159", "12107183 9 17622172265395613705", "12236239 1 18131633395944231881", "12553582 1 18337941342764827695", "12596602 18 17561365097528983721", "12839892 36 18265878199513550994", "13140716 1 18263649630813453099", "13583140 156 14045736024374263925", "13836976 161 18334297591015717542", "13862211 1 18334853905545353186", "14178342 30 18122613968986470192", "14787075 74 18342454872108809824", "14790565 3 18411141380407093053", "14863182 85 18336276660490821198", "15196674 1 18410292510180028240", "15927050 60 17619916496552670109", "17349148 13 17966969421892679441", "1813 80 17603878758436446437", "18681886 176 18341325686636141616", "19591789 44 18339078297527204086", "200 152 18413668019894697985", "20028762 73 18272647982504902950", "20645477 70 18335136480038966263", "21054139 6 18270953648308894999", "21197605 99 18193004935573525659", "21267235 1 18409738369568631835", "21421861 104 18044092354668225979", "21673915 165 18412263921849560971", "21709351 56 18335135388864130917", "23402539 116 18413385449506044269", "23559900 14 17834383536646937242", "26918003 58 17675928707374655897", "2871803 45 18334852814101206127", "335352 9 18408887347220476550", "33824 294 18408041788487887810", "34797466 226 16558477498913353624", "34934 24 18337950091755517507", "350125 39 18409730668708620580", "465052 167 17894634755546391890", "474229 33 18409165528184364482", "5104073 3 18263922133867597368", "5486654 2 18339645637232614100", "59755656 215 18335702693624298295", "9709674 26 18263088734297965571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42852, 10, -2 }, { 1123, 10, -2 }, { 284, 10, -2 }, { 77, 10, -2 }, { 344, 10, -2 }, { 158, 10, -2 }, { 2, 10, -2 }, { -63, 10, -2 }, { 73, 10, -2 }, { -84, 10, -2 }, { -43, 10, -2 }, { 34, 10, -2 }, { 9, 10, -2 }, { -44, 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 { 923278, 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 { 2351, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 2, 4, 3 } } } } }, 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 { "26", "1 -0.19", "10 0.37", "11 0.27", "12 0.27", "13 0.41", "14 0.41", "15 0.09", "16 0.19", "17 -0.15", "18 0.37", "19 0.47", "2 -0.57", "20 -0.05", "21 0.03", "23 0.71", "3 -0.65", "32 0.36", "33 0.15", "36 0.15", "4 -0.57", "40 0.5", "5 -0.84", "6 -0.9", "7 -0.57", "8 -0.62", "9 0.37" } }, { 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 { 42, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "3 3 4 23 anion", "3 7 8 14 cation", "6 5 6 9 10 11 12 rings", "6 7 14 15 19 20 21 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 23, 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 } } }