PC-Compounds ::= { { id { id cid 65400894 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 11, 39, 11, 4, 6, 8, 11, 5, 16, 17, 7, 12, 18, 7, 19, 20, 21, 22, 9, 23, 24, 10, 25, 26, 13, 14, 15, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 11, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 18, parity any, type tetrahedral } }, 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 }, conformers { { x { { -4126, 10, -4 }, { -9724, 10, -4 }, { -8109, 10, -4 }, { -19521, 10, -4 }, { -29345, 10, -4 }, { -11967, 10, -4 }, { -27111, 10, -4 }, { 55, 10, -2 }, { 16604, 10, -4 }, { 31002, 10, -4 }, { -7492, 10, -4 }, { -43765, 10, -4 }, { 40758, 10, -4 }, { 34787, 10, -4 }, { 3251, 10, -3 }, { -15947, 10, -4 }, { -24591, 10, -4 }, { -26426, 10, -4 }, { -8921, 10, -4 }, { -7589, 10, -4 }, { -30882, 10, -4 }, { -31972, 10, -4 }, { 7592, 10, -4 }, { 5243, 10, -4 }, { 1461, 10, -3 }, { 16516, 10, -4 }, { -44861, 10, -4 }, { -50395, 10, -4 }, { -47179, 10, -4 }, { 40189, 10, -4 }, { 38504, 10, -4 }, { 51123, 10, -4 }, { 33177, 10, -4 }, { 28954, 10, -4 }, { 45353, 10, -4 }, { 29495, 10, -4 }, { 26423, 10, -4 }, { 42913, 10, -4 }, { -3668, 10, -4 } }, y { { -21525, 10, -4 }, { -22131, 10, -4 }, { -843, 10, -4 }, { 2922, 10, -4 }, { 11397, 10, -4 }, { 5351, 10, -4 }, { 6777, 10, -4 }, { 415, 10, -3 }, { 9, 10, -4 }, { 4008, 10, -4 }, { -15855, 10, -4 }, { 9951, 10, -4 }, { -1267, 10, -4 }, { -2227, 10, -4 }, { 19286, 10, -4 }, { 8662, 10, -4 }, { -5954, 10, -4 }, { 21952, 10, -4 }, { -444, 10, -4 }, { 15363, 10, -4 }, { 13997, 10, -4 }, { -2869, 10, -4 }, { 263, 10, -4 }, { 15073, 10, -4 }, { 4332, 10, -4 }, { -10873, 10, -4 }, { 13155, 10, -4 }, { 16109, 10, -4 }, { -431, 10, -4 }, { -12178, 10, -4 }, { 2981, 10, -4 }, { 133, 10, -3 }, { -13065, 10, -4 }, { 2023, 10, -4 }, { -456, 10, -4 }, { 24086, 10, -4 }, { 23515, 10, -4 }, { 22111, 10, -4 }, { -31304, 10, -4 } }, z { { 11272, 10, -4 }, { -10816, 10, -4 }, { 697, 10, -4 }, { 10398, 10, -4 }, { 2209, 10, -4 }, { -12842, 10, -4 }, { -12139, 10, -4 }, { 5503, 10, -4 }, { -419, 10, -3 }, { 5, 10, -4 }, { -57, 10, -3 }, { 6767, 10, -4 }, { -10701, 10, -4 }, { 13541, 10, -4 }, { 866, 10, -4 }, { 19027, 10, -4 }, { 14383, 10, -4 }, { 3047, 10, -4 }, { -21614, 10, -4 }, { -13918, 10, -4 }, { -19446, 10, -4 }, { -14027, 10, -4 }, { 15531, 10, -4 }, { 6428, 10, -4 }, { -14078, 10, -4 }, { -5565, 10, -4 }, { 17178, 10, -4 }, { 602, 10, -4 }, { 6047, 10, -4 }, { -11554, 10, -4 }, { -20548, 10, -4 }, { -8263, 10, -4 }, { 13489, 10, -4 }, { 21772, 10, -4 }, { 15863, 10, -4 }, { -8511, 10, -4 }, { 8923, 10, -4 }, { 2851, 10, -4 }, { 10651, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E5F03E00000001" }, { 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 { 382794, 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 { 25427, 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 { "10922049 32 18341902870164019975", "12119455 92 18187639168368134965", "12173636 292 18343018921479043309", "122479 349 18410860992062038840", "12251169 10 14924238130658949556", "12491281 212 16415209944345167673", "12592029 89 18261957336532122147", "12932764 1 18040430023396728124", "13024252 1 15068612821049070535", "13581323 91 18187364341689458204", "14178342 30 17605550170829617976", "14943859 89 17561082488670415273", "15309172 13 18260544498502746417", "15375462 478 15647344030514630341", "15775835 57 18186802482821279856", "16945 1 18342731897314597012", "17834072 14 11959723846326351890", "18186145 218 18272646818589383580", "200 152 10519985946037265968", "20279233 1 17275103959919777458", "20361792 2 8934990473749220905", "20645476 183 17749402480820870494", "20645477 56 18334575780585325484", "20653085 51 17132111364098594697", "20711985 327 11602833367156061315", "21069387 34 16486980570449188164", "21339142 149 17702930543788485143", "21486144 27 18412825819736714852", "21501502 16 18194393614205196560", "21524375 3 18411700950473959849", "22079108 93 18272934942760881753", "23402539 116 17988917851521061973", "23419403 2 17621933808653836979", "23557571 272 18126853922246854900", "23559900 14 13758065282519151830", "25 1 18271528593667636605", "276578 36 18336547118559510123", "298252 57 16773796953151631173", "3248919 1 18060133284635538652", "366044 4 18343868796817404863", "633830 44 18272371936524765253", "69090 78 18341891909127905855", "74978 22 18342457080001483648", "8030462 33 16558760039669363296", "81228 2 17901097835018075147", "81539 233 18115869607674577259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 714, 10, -2 }, { 174, 10, -2 }, { 129, 10, -2 }, { 207, 10, -2 }, { 82, 10, -2 }, { 7, 10, -2 }, { -314, 10, -2 }, { -43, 10, -2 }, { -18, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 14, 10, -2 }, { -13, 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 { 590863, 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 { 1796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 36, 8, 38, 13, 10, 21, 34, 31, 3, 19, 11, 39, 44, 12, 22, 32, 46, 4, 14, 16, 23, 29, 25, 5, 9, 26, 30, 27, 28, 41, 35, 2, 7, 42, 20, 24, 15, 6, 18, 17, 40, 37, 43, 45 } } } } }, 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 { "5", "1 -0.65", "11 0.66", "2 -0.57", "3 0.06", "39 0.5" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 11 anion", "4 10 13 14 15 hydrophobe", "5 3 4 5 6 7 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }