PC-Compounds ::= { { id { id cid 7115 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 3, 5, 7, 4, 6, 8, 9, 11, 10, 12, 6, 19, 20, 8, 21, 22, 13, 23, 14, 24, 15, 25, 16, 26, 17, 27, 18, 28, 17, 29, 18, 30, 31, 32 }, order { single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 1395, 10, -3 }, { -13948, 10, -4 }, { 28418, 10, -4 }, { -28418, 10, -4 }, { 6971, 10, -4 }, { -6978, 10, -4 }, { 6977, 10, -4 }, { -6972, 10, -4 }, { 35397, 10, -4 }, { -35387, 10, -4 }, { 3539, 10, -3 }, { -35399, 10, -4 }, { 49346, 10, -4 }, { -49335, 10, -4 }, { 49339, 10, -4 }, { -49349, 10, -4 }, { 56316, 10, -4 }, { -56316, 10, -4 }, { 1225, 10, -3 }, { -12261, 10, -4 }, { 12261, 10, -4 }, { -12253, 10, -4 }, { 30119, 10, -4 }, { -30101, 10, -4 }, { 30108, 10, -4 }, { -30125, 10, -4 }, { 5478, 10, -3 }, { -54762, 10, -4 }, { 54769, 10, -4 }, { -54787, 10, -4 }, { 67176, 10, -4 }, { -67176, 10, -4 } }, y { { -6, 10, -4 }, { -1, 10, -3 }, { 1, 10, -4 }, { -5, 10, -4 }, { -13, 10, -4 }, { -14, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -12078, 10, -4 }, { 1208, 10, -3 }, { 12083, 10, -4 }, { -12081, 10, -4 }, { -12074, 10, -4 }, { 12088, 10, -4 }, { 12086, 10, -4 }, { -12071, 10, -4 }, { 6, 10, -4 }, { 13, 10, -4 }, { -16, 10, -4 }, { -17, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { -21586, 10, -4 }, { 21584, 10, -4 }, { 21589, 10, -4 }, { -21591, 10, -4 }, { -21477, 10, -4 }, { 21496, 10, -4 }, { 21491, 10, -4 }, { -21473, 10, -4 }, { 9, 10, -4 }, { 19, 10, -4 } }, z { { 0, 10, 0 }, { 5, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -12078, 10, -4 }, { -12076, 10, -4 }, { 12082, 10, -4 }, { 12083, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -2, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { -7, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -6, 10, -4 }, { -21586, 10, -4 }, { -2158, 10, -3 }, { 21587, 10, -4 }, { 21591, 10, -4 }, { 1, 10, -4 }, { -6, 10, -4 }, { -2, 10, -4 }, { 1, 10, -3 }, { -1, 10, -4 }, { -13, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { -5, 10, -4 }, { -9, 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 "00001BCB00000001" }, { 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 { 6327, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 15224, 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 { "10595046 47 18410293631166570472", "11287383 113 18410575102006478506", "11315181 36 18260268568582048477", "11401426 45 16588021329391468751", "11796584 16 18272090482817461543", "12107183 9 17618222810474218218", "12236239 1 18410856559639789570", "12670546 56 18334854987407613329", "12916748 109 17822013098963444257", "13167823 11 18410853261105360967", "13288520 33 18408886244083891559", "13533116 47 18411136892904727850", "13760787 19 18273492385891204046", "13760787 5 16630522951168107712", "13862211 1 15769772442263940135", "1420 363 17676212381221530843", "14341114 176 18411142441374518577", "15048467 5 18410573985151762948", "15788980 27 17988922271126435351", "15848702 151 18260267438641581582", "17834072 33 18411136952448310966", "17844677 252 18411426106684550801", "1813 80 16732988595950245974", "18222031 100 16081087091026955718", "19141452 34 17968097550893024811", "19489759 90 18410293605866232689", "200 152 18342457040919406346", "20645477 70 18340488868431213926", "21641784 216 16988019252951294448", "220451 1 18411144631691846954", "23402539 116 18409444787142385021", "23536379 177 18410855442948292818", "23557571 272 18341898459148646293", "23559900 14 18411133670987880056", "23569914 2 17617884379964185869", "23569943 247 17242726481375628898", "26918003 58 18202282498101427314", "29717793 49 17489314057991035132", "300161 21 18408316687827171267", "3004659 81 18341051835664614122", "314173 85 16660363670976054189", "34797466 226 18129956674940100740", "351380 180 18407760347812945004", "3545911 37 18410857663467646060", "4072396 5 16630523986466274838", "4073 2 18040722510522159578", "4214541 1 18410575072052652517", "42788 4 18410575084663085409", "4340502 62 18413387648798734234", "465052 167 17704076226256891774", "5104073 3 18410575084663079827", "542803 24 18410573989446470413", "69090 78 17968094248395347338", "7495541 125 17917709162222047737", "77779 3 18410856559639796065", "8272917 22 18270685268840190694", "9971528 1 17676490549147335284" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37043, 10, -2 }, { 1356, 10, -2 }, { 126, 10, -2 }, { 94, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 821348, 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 { 1824, 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 } } } } }, 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 { "28", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "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", "30 0.15", "31 0.15", "32 0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "3", "6 1 2 5 6 7 8 rings", "6 3 9 11 13 15 17 rings", "6 4 10 12 14 16 18 rings" } } }, count { heavy-atom 18, 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 } } }