PC-Compounds ::= { { id { id cid 73603208 }, 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, 41, 42, 43, 44, 45 }, element { o, o, o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 9, 11, 19, 22, 20, 23, 21, 24, 7, 9, 11, 8, 25, 26, 12, 27, 28, 10, 15, 18, 14, 14, 29, 15, 16, 17, 30, 31, 20, 32, 19, 33, 34, 35, 36, 21, 21, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 9, lbottom 18, right 15, rtop 31, rbottom 13, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 31116, 10, -4 }, { 24801, 10, -4 }, { -2945, 10, -3 }, { -40661, 10, -4 }, { -48555, 10, -4 }, { 35129, 10, -4 }, { 47856, 10, -4 }, { 51334, 10, -4 }, { 27126, 10, -4 }, { 12892, 10, -4 }, { 32953, 10, -4 }, { 49622, 10, -4 }, { -8273, 10, -4 }, { 41512, 10, -4 }, { 5966, 10, -4 }, { -17866, 10, -4 }, { -12209, 10, -4 }, { 8079, 10, -4 }, { -25738, 10, -4 }, { -31395, 10, -4 }, { -3533, 10, -3 }, { -19019, 10, -4 }, { -44206, 10, -4 }, { -5568, 10, -3 }, { 55565, 10, -4 }, { 47621, 10, -4 }, { 61697, 10, -4 }, { 44918, 10, -4 }, { 55245, 10, -4 }, { 40439, 10, -4 }, { 10793, 10, -4 }, { -1493, 10, -3 }, { -4312, 10, -4 }, { -1299, 10, -4 }, { 6558, 10, -4 }, { 15444, 10, -4 }, { -23773, 10, -4 }, { -12358, 10, -4 }, { -13587, 10, -4 }, { -51702, 10, -4 }, { -35461, 10, -4 }, { -4851, 10, -3 }, { -66049, 10, -4 }, { -51372, 10, -4 }, { -55588, 10, -4 } }, y { { 27339, 10, -4 }, { -6979, 10, -4 }, { -26447, 10, -4 }, { 1953, 10, -3 }, { -6514, 10, -4 }, { 4502, 10, -4 }, { 5146, 10, -4 }, { -8039, 10, -4 }, { 16085, 10, -4 }, { 14361, 10, -4 }, { -6511, 10, -4 }, { -19302, 10, -4 }, { 2606, 10, -4 }, { -18485, 10, -4 }, { 5828, 10, -4 }, { 12672, 10, -4 }, { -10521, 10, -4 }, { 22039, 10, -4 }, { -13586, 10, -4 }, { 9608, 10, -4 }, { -3521, 10, -4 }, { -36126, 10, -4 }, { 26452, 10, -4 }, { -10136, 10, -4 }, { 7785, 10, -4 }, { 13143, 10, -4 }, { -7678, 10, -4 }, { -9774, 10, -4 }, { -28424, 10, -4 }, { -26825, 10, -4 }, { 625, 10, -4 }, { 22938, 10, -4 }, { -17929, 10, -4 }, { 18109, 10, -4 }, { 32554, 10, -4 }, { 21571, 10, -4 }, { -45779, 10, -4 }, { -34035, 10, -4 }, { -37195, 10, -4 }, { 34006, 10, -4 }, { 31473, 10, -4 }, { 19545, 10, -4 }, { -12234, 10, -4 }, { -19139, 10, -4 }, { -1919, 10, -4 } }, z { { -3859, 10, -4 }, { 17326, 10, -4 }, { 311, 10, -3 }, { -4233, 10, -4 }, { 896, 10, -4 }, { -451, 10, -4 }, { -77, 10, -2 }, { -14425, 10, -4 }, { -875, 10, -4 }, { 2693, 10, -4 }, { 812, 10, -3 }, { -4818, 10, -4 }, { -3474, 10, -4 }, { 5771, 10, -4 }, { -5032, 10, -4 }, { -4592, 10, -4 }, { -886, 10, -4 }, { 14584, 10, -4 }, { 585, 10, -4 }, { -3122, 10, -4 }, { -535, 10, -4 }, { 4104, 10, -4 }, { 7725, 10, -4 }, { -1091, 10, -3 }, { -341, 10, -4 }, { -15189, 10, -4 }, { -17957, 10, -4 }, { -23141, 10, -4 }, { -6558, 10, -4 }, { 12619, 10, -4 }, { -13286, 10, -4 }, { -668, 10, -3 }, { -112, 10, -4 }, { 18614, 10, -4 }, { 11952, 10, -4 }, { 2268, 10, -3 }, { 6135, 10, -4 }, { 12544, 10, -4 }, { -5348, 10, -4 }, { 5216, 10, -4 }, { 11983, 10, -4 }, { 15045, 10, -4 }, { -8143, 10, -4 }, { -15404, 10, -4 }, { -18141, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0463188800000008" }, { 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 { 969044, 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 { 40608, 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 { "10616163 171 18264772232354743350", "1100329 8 16685704914277779896", "11405975 8 18411984663044645008", "12107183 9 18121780525976510281", "12549972 3 17988352771358639401", "12788726 201 17916030058054503008", "128620 24 12829493636127719020", "13135754 10 16662082272460010387", "13167823 11 18409166627590276437", "13533116 47 18270394009822075247", "13583140 156 17772749609293088176", "14251757 5 18410019801479514586", "14347332 77 18272082812643427599", "14617045 38 18260835911875972819", "14790565 3 18049730611277316752", "14866123 147 17407405737073475298", "15042514 8 18191875728889757995", "15183329 4 18337674117977999924", "15196674 1 18411135814292617980", "17349148 13 17775569732095768125", "17492 89 18264208191284703434", "17804303 29 18410854347900632173", "17844677 252 18413113861460036044", "1813 80 16950562190300942692", "19377110 9 9943513137977011893", "20645477 70 18412261770371639372", "21033648 29 17060040519938904954", "21065198 57 18411420656502823644", "21267235 1 18409174320072012199", "21279426 13 18269558234481434581", "221357 26 18412260653411051813", "221490 88 18264496246762507218", "2215653 11 18411694400717736919", "23559900 14 18265891535107208933", "3004659 81 18261394400186347294", "314173 41 18411422825962084796", "350125 39 18408886201297820301", "3680242 22 18117558423238913626", "4214541 1 18409730655570160429", "5104073 3 18411698777030949024", "543358 83 18334861589347308096", "559249 180 18340767031307358639", "59755656 215 18411132494953051943", "59755656 520 18340767023767574077", "6823239 73 18341048601490891722", "960060 61 17967255291153476358", "9709674 26 18264489657845098050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45958, 10, -2 }, { 1206, 10, -2 }, { 323, 10, -2 }, { 109, 10, -2 }, { 91, 10, -2 }, { 84, 10, -2 }, { -14, 10, -2 }, { 245, 10, -2 }, { 278, 10, -2 }, { -155, 10, -2 }, { -68, 10, -2 }, { 64, 10, -2 }, { -3, 10, -2 }, { -26, 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 { 966393, 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 { 2588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 8, 30, 33, 37, 16, 24, 23, 26, 3, 40, 42, 41, 22, 13, 35, 34, 18, 28, 25, 11, 39, 1, 15, 27, 20, 17, 7, 6, 19, 31, 36, 38, 9, 2, 29, 32, 14, 21, 5, 10, 4, 12 } } } } }, 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 -0.57", "10 -0.12", "11 0.62", "12 -0.29", "13 0.03", "14 -0.14", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.14", "19 0.08", "2 -0.57", "20 0.08", "21 0.08", "22 0.28", "23 0.28", "24 0.28", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.36", "5 -0.36", "6 -0.42", "7 0.3", "8 0.14", "9 0.62" } }, { 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 { 66, 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 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 13 16 17 19 20 21 rings", "6 6 7 8 11 12 14 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }