PC-Compounds ::= { { id { id cid 2288294 }, 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 }, element { o, o, o, n, n, c, c, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 10, 11, 6, 8, 10, 10, 11, 28, 7, 26, 27, 12, 13, 9, 11, 14, 15, 29, 16, 30, 18, 31, 17, 32, 17, 33, 34, 19, 35, 20, 36, 21, 22, 23, 37, 24, 38, 25, 39, 25, 40, 41 }, order { double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 8, lbottom 11, right 14, rtop 31, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 14, lbottom 35, right 19, rtop 36, rbottom 20, 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 }, conformers { { x { { 14111, 10, -4 }, { 31305, 10, -4 }, { -13352, 10, -4 }, { 23202, 10, -4 }, { 9123, 10, -4 }, { 36413, 10, -4 }, { 44073, 10, -4 }, { 12755, 10, -4 }, { -477, 10, -4 }, { 21971, 10, -4 }, { -2479, 10, -4 }, { 42958, 10, -4 }, { 52208, 10, -4 }, { -11082, 10, -4 }, { 50076, 10, -4 }, { 59327, 10, -4 }, { 58261, 10, -4 }, { -24358, 10, -4 }, { -34888, 10, -4 }, { -48645, 10, -4 }, { -50752, 10, -4 }, { -59213, 10, -4 }, { -63778, 10, -4 }, { -72239, 10, -4 }, { -74521, 10, -4 }, { 35471, 10, -4 }, { 42092, 10, -4 }, { 8167, 10, -4 }, { 36725, 10, -4 }, { 53203, 10, -4 }, { -10001, 10, -4 }, { 49268, 10, -4 }, { 65714, 10, -4 }, { 63813, 10, -4 }, { -27277, 10, -4 }, { -33469, 10, -4 }, { -42742, 10, -4 }, { -57597, 10, -4 }, { -65559, 10, -4 }, { -80605, 10, -4 }, { -84662, 10, -4 } }, y { { -12271, 10, -4 }, { 28097, 10, -4 }, { 19717, 10, -4 }, { 7618, 10, -4 }, { 23422, 10, -4 }, { 3638, 10, -4 }, { -3999, 10, -4 }, { -1498, 10, -4 }, { 2963, 10, -4 }, { 20197, 10, -4 }, { 15947, 10, -4 }, { -17842, 10, -4 }, { 2847, 10, -4 }, { -5081, 10, -4 }, { -24938, 10, -4 }, { -425, 10, -3 }, { -18142, 10, -4 }, { -1705, 10, -4 }, { -9856, 10, -4 }, { -6909, 10, -4 }, { 2682, 10, -4 }, { -13777, 10, -4 }, { 5478, 10, -4 }, { -10981, 10, -4 }, { -1354, 10, -4 }, { -2401, 10, -4 }, { 12546, 10, -4 }, { 32449, 10, -4 }, { -23307, 10, -4 }, { 13651, 10, -4 }, { -14727, 10, -4 }, { -35758, 10, -4 }, { 1039, 10, -4 }, { -23669, 10, -4 }, { 7772, 10, -4 }, { -19574, 10, -4 }, { 804, 10, -3 }, { -21293, 10, -4 }, { 12918, 10, -4 }, { -16299, 10, -4 }, { 811, 10, -4 } }, z { { 1665, 10, -3 }, { 605, 10, -4 }, { -5331, 10, -4 }, { 8522, 10, -4 }, { -214, 10, -3 }, { 13285, 10, -4 }, { 2873, 10, -4 }, { 10869, 10, -4 }, { 5757, 10, -4 }, { 225, 10, -3 }, { -1066, 10, -4 }, { 2292, 10, -4 }, { -6081, 10, -4 }, { 7386, 10, -4 }, { -7379, 10, -4 }, { -15751, 10, -4 }, { -16401, 10, -4 }, { 2816, 10, -4 }, { 4514, 10, -4 }, { 141, 10, -4 }, { -9635, 10, -4 }, { 5897, 10, -4 }, { -13767, 10, -4 }, { 1763, 10, -4 }, { -8068, 10, -4 }, { 224, 10, -2 }, { 16252, 10, -4 }, { -6714, 10, -4 }, { 9302, 10, -4 }, { -5661, 10, -4 }, { 12288, 10, -4 }, { -7869, 10, -4 }, { -22765, 10, -4 }, { -23924, 10, -4 }, { -1092, 10, -4 }, { 9209, 10, -4 }, { -14626, 10, -4 }, { 13579, 10, -4 }, { -21477, 10, -4 }, { 62, 10, -2 }, { -11299, 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 "0022EAA600000001" }, { 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 { 795798, 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 { 35522, 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 { "10638233 991 14923946752036424175", "10693767 8 18340762654979101906", "12166972 35 17846780723898057129", "12236239 1 18201999976096643489", "125118 31 7997977885946891975", "13533116 47 17775283893574748888", "13540713 4 17825963786134045104", "13668630 136 18272649078512509399", "13673619 4 17846499197502745872", "13685833 64 18131071528059084866", "13782708 43 17489303058031157367", "13914758 101 17275106090434611625", "14251757 52 13912314660773522959", "14931854 50 18042139699912431766", "15183329 4 18408042888326199291", "15475509 35 16271643383071907502", "15475509 8 18336834087131941789", "16994733 274 14345792743114653647", "18222031 100 18342738507564697450", "20105231 36 18187375328981479067", "20567600 234 9943517514189989894", "21150785 3 15213021579135893547", "21267235 1 18335424586851097665", "21279426 13 18334005082711433869", "21307412 95 18340783571512012286", "21344244 78 15410607057163800890", "21521721 280 11530481117155979261", "21637258 2 17346315960459099186", "21641784 216 16878221965792415237", "22061861 79 18341891896570214071", "221357 26 18408041797341442892", "2215653 11 18411418414482363775", "2303208 19 18187089494380327995", "23081809 10 16988566840238356609", "23559900 14 18410571833837131337", "2838139 119 13262680374169678030", "2916195 48 8430314632521561523", "29717793 49 18273214209728834489", "3004659 81 18186518825669100757", "3886686 26 13465394936380204870", "445580 126 12035729851487069606", "46194498 28 18260547848915166436", "465052 167 18060424612151299134", "5372103 7 16661790945471953260", "5718773 13 18198907994765677878", "59682541 52 18410857667778398934", "59755656 215 18333447625752145531", "8988823 20 17060333054862474152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48692, 10, -2 }, { 1943, 10, -2 }, { 225, 10, -2 }, { 132, 10, -2 }, { 2239, 10, -2 }, { 74, 10, -2 }, { 14, 10, -2 }, { -949, 10, -2 }, { 776, 10, -2 }, { -292, 10, -2 }, { 28, 10, -2 }, { -79, 10, -2 }, { -28, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 105863, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 5, 4 } } } } }, 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 { "39", "1 -0.57", "10 0.69", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.57", "20 0.03", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.42", "40 0.15", "41 0.15", "5 -0.49", "6 0.44", "7 -0.14", "8 0.62", "9 0.03" } }, { 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 { 44, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 20 21 22 23 24 25 rings", "6 4 5 8 9 10 11 rings", "6 7 12 13 15 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }