PC-Compounds ::= { { id { id cid 66900090 }, 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, 46, 47, 48 }, element { o, o, o, o, o, o, o, n, n, 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, h, h, h, h }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 10, 15, 18, 22, 15, 21, 28, 21, 9, 9, 14, 15, 38, 25, 11, 12, 13, 29, 30, 31, 32, 33, 34, 35, 36, 37, 16, 17, 19, 21, 20, 39, 19, 20, 40, 41, 23, 24, 26, 42, 27, 43, 26, 27, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, 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, 46, 47, 48 }, conformers { { x { { -5141, 10, -3 }, { 20277, 10, -4 }, { -42826, 10, -4 }, { 3932, 10, -4 }, { -18174, 10, -4 }, { 64461, 10, -4 }, { 75186, 10, -4 }, { -29737, 10, -4 }, { 64966, 10, -4 }, { -64173, 10, -4 }, { -73853, 10, -4 }, { -6873, 10, -3 }, { -62821, 10, -4 }, { -16967, 10, -4 }, { -4131, 10, -3 }, { -6206, 10, -4 }, { -1521, 10, -3 }, { 8066, 10, -4 }, { 6309, 10, -4 }, { -2693, 10, -4 }, { -7706, 10, -4 }, { 3134, 10, -3 }, { 31013, 10, -4 }, { 42809, 10, -4 }, { 53626, 10, -4 }, { 42155, 10, -4 }, { 53953, 10, -4 }, { 3725, 10, -4 }, { -83925, 10, -4 }, { -7448, 10, -3 }, { -70348, 10, -4 }, { -7948, 10, -3 }, { -66919, 10, -4 }, { -63927, 10, -4 }, { -72708, 10, -4 }, { -58063, 10, -4 }, { -5701, 10, -3 }, { -30579, 10, -4 }, { -23003, 10, -4 }, { 14627, 10, -4 }, { -137, 10, -3 }, { 22289, 10, -4 }, { 43111, 10, -4 }, { 41559, 10, -4 }, { 62713, 10, -4 }, { 13649, 10, -4 }, { 1434, 10, -4 }, { -3594, 10, -4 } }, y { { 5092, 10, -4 }, { -1964, 10, -3 }, { -16103, 10, -4 }, { 26232, 10, -4 }, { 25437, 10, -4 }, { 8739, 10, -4 }, { 6941, 10, -4 }, { 2613, 10, -4 }, { 5147, 10, -4 }, { -161, 10, -4 }, { 11601, 10, -4 }, { -9897, 10, -4 }, { -7259, 10, -4 }, { -2876, 10, -4 }, { -4056, 10, -4 }, { 5293, 10, -4 }, { -16678, 10, -4 }, { -14145, 10, -4 }, { -342, 10, -4 }, { -22313, 10, -4 }, { 1975, 10, -3 }, { -13496, 10, -4 }, { -9414, 10, -4 }, { -11399, 10, -4 }, { -1139, 10, -4 }, { -3234, 10, -4 }, { -5221, 10, -4 }, { 40529, 10, -4 }, { 8354, 10, -4 }, { 16999, 10, -4 }, { 18846, 10, -4 }, { -11869, 10, -4 }, { -5769, 10, -4 }, { -19708, 10, -4 }, { -8986, 10, -4 }, { -17085, 10, -4 }, { -1206, 10, -4 }, { 12705, 10, -4 }, { -23683, 10, -4 }, { 5931, 10, -4 }, { -3307, 10, -3 }, { -11124, 10, -4 }, { -14559, 10, -4 }, { -228, 10, -4 }, { -3752, 10, -4 }, { 44219, 10, -4 }, { 43748, 10, -4 }, { 4456, 10, -3 } }, z { { -3735, 10, -4 }, { 11286, 10, -4 }, { -3817, 10, -4 }, { 54, 10, -2 }, { 11773, 10, -4 }, { -23494, 10, -4 }, { -4425, 10, -4 }, { 1319, 10, -4 }, { -11483, 10, -4 }, { -7406, 10, -4 }, { -8484, 10, -4 }, { 3453, 10, -4 }, { -2087, 10, -3 }, { 3882, 10, -4 }, { -2203, 10, -4 }, { 7359, 10, -4 }, { 2891, 10, -4 }, { 8851, 10, -4 }, { 9844, 10, -4 }, { 5373, 10, -4 }, { 847, 10, -3 }, { 5659, 10, -4 }, { -7676, 10, -4 }, { 13315, 10, -4 }, { -5696, 10, -4 }, { -13353, 10, -4 }, { 7638, 10, -4 }, { 6131, 10, -4 }, { -11292, 10, -4 }, { 1035, 10, -4 }, { -15925, 10, -4 }, { 2543, 10, -4 }, { 13445, 10, -4 }, { 3091, 10, -4 }, { -25288, 10, -4 }, { -20391, 10, -4 }, { -27925, 10, -4 }, { 2126, 10, -4 }, { 26, 10, -3 }, { 1296, 10, -3 }, { 4586, 10, -4 }, { -13928, 10, -4 }, { 23706, 10, -4 }, { -23782, 10, -4 }, { 13904, 10, -4 }, { 3415, 10, -4 }, { 16332, 10, -4 }, { -932, 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 "03FCD07A00000001" }, { 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 { 1044172, 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 { 50829, 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 { "10670039 82 18337124363308752692", "10906281 52 18338526231622486395", "11607047 74 16411508069906252257", "117089 54 12318366939117071860", "12166972 35 17822569417919812214", "12236239 1 18040150699650435547", "12293681 160 18334580148382027474", "12788726 201 18411704249209427072", "13533116 47 18337947892759435106", "13673619 4 15698000717260455842", "13782708 43 16916516843987409470", "13899415 154 18411981368915102801", "13911987 19 18335424564632995115", "14415361 349 17131539618490177719", "14767858 380 18408884035827084319", "14931854 50 18335995211684594268", "15048467 5 17749388161363177351", "15183329 4 18409446982029039205", "15475509 8 17988374671787011041", "15849732 13 17418367013504305493", "16994733 274 16225760813951386565", "17492 54 18335144189251821466", "17913733 40 10953730093861814009", "18681886 176 18130493224362530123", "19319366 153 17968084292598566875", "20157964 124 17240763961121685002", "2026 5 16915398602434985422", "20567600 75 15267342886481060937", "20642791 239 18261681479441212960", "20642791 35 18341323482991059688", "21033648 29 14274029865928160982", "21049683 271 18260550056813270621", "21150785 3 18261111894106262191", "21267235 1 18272929462868096655", "21285901 2 17917434163971805446", "21298829 104 17822295664740698436", "21304303 64 17240485831359612895", "21403212 168 10665220475699660753", "21641784 216 18189059707131720469", "21814621 53 15358257061969915305", "22224240 67 11097856306875943693", "23559900 14 18270956976523174265", "23576562 1 18267577091455155199", "24771293 8 18130491028858925344", "24771750 20 18047482406593631085", "2838139 119 16153706552729082623", "3009799 131 18410011043919950221", "3178227 256 18409455791444989123", "335352 9 18342167857652890061", "3472631 163 18114471145138560894", "34797466 226 16988838406393219058", "3633792 109 17676766471021761506", "4149490 64 17022621944565223643", "4340502 62 15864070936313779699", "46194498 28 16845566531294324096", "465052 167 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"RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 52, 54, 63, 48, 24, 61, 21, 22, 58, 43, 40, 26, 55, 20, 9, 29, 53, 47, 38, 7, 62, 10, 23, 50, 11, 25, 64, 13, 17, 59, 33, 32, 12, 36, 2, 46, 27, 6, 30, 65, 35, 16, 8, 31, 60, 4, 66, 51, 34, 3, 5, 28, 49, 44, 42, 15, 19, 14, 41, 56, 57, 39, 18, 45, 67 } } } } }, 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 { "33", "1 -0.43", "10 0.28", "14 0.12", "15 0.78", "16 0.09", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.17", "20 -0.15", "21 0.63", "22 0.08", "23 -0.15", "24 -0.15", "25 0.13", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.57", "38 0.37", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.55", "9 0.91" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "4 10 11 12 13 hydrophobe", "6 14 16 17 18 19 20 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }