PC-Compounds ::= { { id { id cid 5376733 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18 }, aid2 { 3, 5, 7, 4, 6, 8, 9, 19, 10, 20, 11, 21, 12, 22, 13, 23, 14, 24, 15, 25, 16, 26, 15, 27, 16, 28, 17, 29, 18, 30, 31, 32, 18, 33, 34 }, order { double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 1, lbottom 23, right 13, rtop 29, rbottom 17, parity opposite, type planar }, planar { left 8, ltop 2, lbottom 24, right 14, rtop 30, rbottom 18, parity opposite, type planar }, planar { left 17, ltop 13, lbottom 33, right 18, rtop 34, rbottom 14, parity opposite, 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, 32, 33, 34 }, conformers { { x { { 43335, 10, -4 }, { -43636, 10, -4 }, { 46719, 10, -4 }, { -46859, 10, -4 }, { 53623, 10, -4 }, { -53395, 10, -4 }, { 29703, 10, -4 }, { -29548, 10, -4 }, { 59985, 10, -4 }, { -60197, 10, -4 }, { 66889, 10, -4 }, { -66733, 10, -4 }, { 19152, 10, -4 }, { -18971, 10, -4 }, { 70069, 10, -4 }, { -70133, 10, -4 }, { 5301, 10, -4 }, { -5303, 10, -4 }, { 3932, 10, -3 }, { -39502, 10, -4 }, { 51371, 10, -4 }, { -50905, 10, -4 }, { 28037, 10, -4 }, { -27943, 10, -4 }, { 62477, 10, -4 }, { -62858, 10, -4 }, { 74744, 10, -4 }, { -74471, 10, -4 }, { 20449, 10, -4 }, { -20175, 10, -4 }, { 80399, 10, -4 }, { -8052, 10, -3 }, { 3672, 10, -4 }, { -379, 10, -3 } }, y { { 3654, 10, -4 }, { -3406, 10, -4 }, { -942, 10, -3 }, { 9502, 10, -4 }, { 12291, 10, -4 }, { -12346, 10, -4 }, { 8076, 10, -4 }, { -7709, 10, -4 }, { -13726, 10, -4 }, { 1358, 10, -3 }, { 7985, 10, -4 }, { -8269, 10, -4 }, { -239, 10, -4 }, { 558, 10, -4 }, { -5023, 10, -4 }, { 4694, 10, -4 }, { 4012, 10, -4 }, { -4213, 10, -4 }, { -16533, 10, -4 }, { 16681, 10, -4 }, { 22475, 10, -4 }, { -22472, 10, -4 }, { 18823, 10, -4 }, { -18475, 10, -4 }, { -23834, 10, -4 }, { 23655, 10, -4 }, { 1476, 10, -3 }, { -15186, 10, -4 }, { -11021, 10, -4 }, { 11343, 10, -4 }, { -8371, 10, -4 }, { 7864, 10, -4 }, { 14779, 10, -4 }, { -14983, 10, -4 } }, z { { 65, 10, -4 }, { 56, 10, -4 }, { 3965, 10, -4 }, { 3929, 10, -4 }, { -4074, 10, -4 }, { -4049, 10, -4 }, { 298, 10, -4 }, { 302, 10, -4 }, { 3733, 10, -4 }, { 3692, 10, -4 }, { -4308, 10, -4 }, { -4287, 10, -4 }, { 309, 10, -4 }, { 29, 10, -3 }, { -404, 10, -4 }, { -416, 10, -4 }, { 445, 10, -4 }, { 456, 10, -4 }, { 7527, 10, -4 }, { 7411, 10, -4 }, { -7172, 10, -4 }, { -7107, 10, -4 }, { 36, 10, -3 }, { 394, 10, -4 }, { 683, 10, -3 }, { 6755, 10, -4 }, { -7528, 10, -4 }, { -7486, 10, -4 }, { -6, 10, -3 }, { -67, 10, -4 }, { -572, 10, -4 }, { -589, 10, -4 }, { 431, 10, -4 }, { 472, 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 "00520ADD00000001" }, { 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 { 484864, 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 { 10149, 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 { "10066227 49 17417540107656610342", "100830 39 18337670789711499237", "10299344 5 18409167709906301574", "10319688 140 16951393327008807258", "11315181 36 18411420627287099257", "11524674 6 16559029415670623567", "11719270 70 17632296748821737686", "12091667 2 18342177782857996275", "12166972 35 18412545439681752913", "12236239 1 18410856568229724177", "125118 31 13470693650101989394", "12516196 113 18273213106006785024", "13167372 99 18410858733036224888", "13533116 47 18041554750909530802", "13885169 127 18342175535777879608", "1420 363 15502375621062296060", "14251752 14 18272931613681159673", "14251764 18 18410856568229724236", "14251764 46 18410855464428410342", "14933364 13 18335421270229308469", "15183329 4 18410575071778177387", "15461852 350 18060129956616159741", "15716309 27 18409728461073759871", "19489759 90 18060421313879893441", "20281389 69 18408321085990201121", "20621476 8 18040714740477505525", "21315763 28 18411981373083553549", "220451 1 16298383574008567506", "22224240 67 14707208846362274200", "23035841 295 18187080654688565139", "23081809 10 18410573998036366053", "23198884 109 18333450950293696601", "23402539 116 18272929432117341693", "23521765 1 18341895198935613445", "23536379 177 18410855455838469465", "23559900 14 18338792446406249497", "28498 318 18410854326315013054", "29717793 49 18342182159429534678", "3004659 81 18408886231288524154", "397830 11 15481525668006817422", "4073 2 17895761819590156762", "42788 4 18410855473013070184", "4463277 17 18408322189749044084", "59755656 215 17489875912342700470", "59755656 520 18260543450895327179", "8209 1 18410855464423135605" } }, { 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 }, { 2417, 10, -2 }, { 129, 10, -2 }, { 69, 10, -2 }, { 7, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { -114, 10, -2 }, { -1, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -106, 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 { 782687, 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 { 1957, 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 "2012.02.08" }, value ivec { 1, 3, 4, 5, 2 } } } } }, 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 { "34", "1 0.03", "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", "2 0.03", "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", "3 -0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.18", "8 -0.18", "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 { 4, 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 { "2", "6 1 3 5 9 11 15 rings", "6 2 4 6 10 12 16 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }