PC-Compounds ::= { { id { id cid 54676413 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 6, 8, 7, 30, 8, 10, 7, 8, 10, 7, 9, 12, 20, 14, 13, 15, 16, 13, 21, 22, 23, 24, 25, 17, 26, 18, 27, 19, 28, 19, 29, 31 }, order { single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 1, lbottom 7, right 9, rtop 12, rbottom 20, parity any, type planar }, planar { left 12, ltop 9, lbottom 21, right 13, rtop 11, rbottom 22, 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 { { 13058, 10, -4 }, { 28491, 10, -4 }, { 31058, 10, -4 }, { 54622, 10, -4 }, { 34549, 10, -4 }, { 12482, 10, -4 }, { 25684, 10, -4 }, { 26471, 10, -4 }, { 789, 10, -4 }, { 49006, 10, -4 }, { -37008, 10, -4 }, { -12026, 10, -4 }, { -23697, 10, -4 }, { 57187, 10, -4 }, { -38457, 10, -4 }, { -48163, 10, -4 }, { -51062, 10, -4 }, { -60767, 10, -4 }, { -62217, 10, -4 }, { 54, 10, -3 }, { -11793, 10, -4 }, { -23699, 10, -4 }, { 5923, 10, -3 }, { 51922, 10, -4 }, { 66633, 10, -4 }, { -30109, 10, -4 }, { -4722, 10, -3 }, { -52205, 10, -4 }, { -69454, 10, -4 }, { 20193, 10, -4 }, { -72033, 10, -4 } }, y { { 10024, 10, -4 }, { -22493, 10, -4 }, { 24351, 10, -4 }, { -1015, 10, -3 }, { 749, 10, -4 }, { -3871, 10, -4 }, { -9137, 10, -4 }, { 13038, 10, -4 }, { -10348, 10, -4 }, { -498, 10, -4 }, { -3971, 10, -4 }, { -3645, 10, -4 }, { -10279, 10, -4 }, { 10247, 10, -4 }, { 9368, 10, -4 }, { -11338, 10, -4 }, { 15342, 10, -4 }, { -5366, 10, -4 }, { 7974, 10, -4 }, { -2121, 10, -3 }, { 7197, 10, -4 }, { -21162, 10, -4 }, { 18347, 10, -4 }, { 14092, 10, -4 }, { 5923, 10, -4 }, { 15434, 10, -4 }, { -21742, 10, -4 }, { 25714, 10, -4 }, { -111, 10, -2 }, { -27524, 10, -4 }, { 12621, 10, -4 } }, z { { -66, 10, -4 }, { 5, 10, -2 }, { -361, 10, -4 }, { 5465, 10, -4 }, { 79, 10, -4 }, { 187, 10, -4 }, { 268, 10, -4 }, { -136, 10, -4 }, { 316, 10, -4 }, { 68, 10, -4 }, { 158, 10, -4 }, { 208, 10, -4 }, { 339, 10, -4 }, { -6788, 10, -4 }, { 3968, 10, -4 }, { -3824, 10, -4 }, { 3797, 10, -4 }, { -3995, 10, -4 }, { -184, 10, -4 }, { 524, 10, -4 }, { -211, 10, -4 }, { 481, 10, -4 }, { 255, 10, -4 }, { -15566, 10, -4 }, { -10217, 10, -4 }, { 7348, 10, -4 }, { -6838, 10, -4 }, { 6811, 10, -4 }, { -7095, 10, -4 }, { 594, 10, -4 }, { -306, 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 "03424BBD00000001" }, { 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 { 450352, 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 { 25372, 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 { "10354089 29 18410575080378674130", "10411042 1 17977101259289433210", "10595046 47 18341893017714823279", "11089746 13 18412822503752638037", "12107183 9 17691971462476308035", "12166972 35 18409732902181337265", "12236239 1 18201999928029303959", "13167372 99 18411138004647084097", "13167823 11 18341890797264613375", "13785724 45 17763745386530733466", "14251764 18 18334009506611598960", "14528608 73 18341332279310753005", "15183329 4 18411703166423876912", "15196674 1 18411699919935380137", "17834072 33 18341611542469080823", "17844677 252 18410581721099688313", "18681886 176 17988637532206818346", "200 152 18131069342094596795", "20281389 69 18186799175591298269", "20645477 70 18270683065110855510", "21033648 29 17095787889658360725", "21267235 1 18412552028498493203", "212847 35 18334016107644198892", "21709351 56 18341325660876900485", "23402539 116 18201995534662628919", "23402655 69 18413670222780410750", "23536379 177 18411981343039985643", "23557571 272 13470413249120050307", "23559900 14 18340482369865808633", "29717793 49 17704079486284561156", "300161 21 18412258424476200835", "3004659 81 18411418414535170008", "335352 9 18409731764468320998", "351380 180 18410855460523878713", "3545911 37 18410857672600828171", "4072396 5 18410565181386678314", "4073 2 18040722505773745499", "4214541 1 18411981364984099443", "42788 4 18411136939748148783", "4325135 7 18201717371596405039", "4340502 62 15936403473447694544", "474 4 18040719216239772133", "5104073 3 18261672678799788802", "542803 24 17967252009318400967", "54446538 1 18413106169621767917", "59755656 215 18131359574810584126", "59755656 520 17676485064754179867", "6328613 192 18188500180578444244", "67856867 119 18342733061335364289", "7495541 125 17346312769382807587", "77779 3 18411982464553898883", "8272917 22 18341052930348719814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36753, 10, -2 }, { 1621, 10, -2 }, { 177, 10, -2 }, { 67, 10, -2 }, { 706, 10, -2 }, { 32, 10, -2 }, { 2, 10, -2 }, { 266, 10, -2 }, { 97, 10, -2 }, { -74, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -79, 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 { 791029, 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 { 2041, 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 "2012.02.08" }, value ivec { 1, 8, 6, 3, 2, 7, 4, 5 } } } } }, 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", "1 -0.23", "10 0.49", "11 0.03", "12 -0.15", "13 -0.18", "14 0.06", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.45", "31 0.15", "4 -0.57", "5 0.03", "6 0.08", "7 0.08", "8 0.71", "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 { 32, 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 { "5", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "5 1 5 6 7 8 rings", "6 11 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 7 } } }