PC-Compounds ::= { { id { id cid 56932091 }, 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 }, element { o, o, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 13, 16, 6, 7, 10, 8, 9, 12, 11, 19, 35, 8, 24, 25, 9, 26, 27, 28, 29, 30, 31, 11, 13, 16, 32, 33, 34, 14, 15, 17, 16, 18, 20, 36, 21, 37, 22, 38, 39, 21, 40, 41, 23, 42, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 856, 10, -3 }, { 17521, 10, -4 }, { -13142, 10, -4 }, { -40905, 10, -4 }, { -8321, 10, -4 }, { -22108, 10, -4 }, { -17591, 10, -4 }, { -36328, 10, -4 }, { -31909, 10, -4 }, { -76, 10, -3 }, { 1501, 10, -4 }, { -54628, 10, -4 }, { 10571, 10, -4 }, { 2433, 10, -3 }, { 26667, 10, -4 }, { 15412, 10, -4 }, { 35127, 10, -4 }, { 39808, 10, -4 }, { -6868, 10, -4 }, { 48205, 10, -4 }, { 50543, 10, -4 }, { -20449, 10, -4 }, { -25237, 10, -4 }, { -18805, 10, -4 }, { -21953, 10, -4 }, { -1109, 10, -3 }, { -1711, 10, -3 }, { -3674, 10, -3 }, { -42932, 10, -4 }, { -35243, 10, -4 }, { -32041, 10, -4 }, { -61394, 10, -4 }, { -55553, 10, -4 }, { -58178, 10, -4 }, { -17732, 10, -4 }, { 33567, 10, -4 }, { 41894, 10, -4 }, { -1696, 10, -4 }, { -1447, 10, -4 }, { 56566, 10, -4 }, { 60727, 10, -4 }, { -26704, 10, -4 }, { -35162, 10, -4 }, { -19417, 10, -4 } }, y { { -265, 10, -2 }, { 24705, 10, -4 }, { -10843, 10, -4 }, { -17028, 10, -4 }, { 16929, 10, -4 }, { -7471, 10, -4 }, { -21968, 10, -4 }, { -5345, 10, -4 }, { -1953, 10, -3 }, { -5259, 10, -4 }, { 7658, 10, -4 }, { -15063, 10, -4 }, { -14714, 10, -4 }, { -9614, 10, -4 }, { 3736, 10, -4 }, { 12948, 10, -4 }, { -18284, 10, -4 }, { 8473, 10, -4 }, { 30869, 10, -4 }, { -13543, 10, -4 }, { -181, 10, -4 }, { 37052, 10, -4 }, { 42973, 10, -4 }, { 158, 10, -3 }, { -15621, 10, -4 }, { -23155, 10, -4 }, { -3131, 10, -3 }, { 3722, 10, -4 }, { -3722, 10, -4 }, { -28388, 10, -4 }, { -11045, 10, -4 }, { -13607, 10, -4 }, { -6414, 10, -4 }, { -23939, 10, -4 }, { 1319, 10, -3 }, { -28751, 10, -4 }, { 18854, 10, -4 }, { 36215, 10, -4 }, { 32325, 10, -4 }, { -20277, 10, -4 }, { 3506, 10, -4 }, { 36822, 10, -4 }, { 47345, 10, -4 }, { 43558, 10, -4 } }, z { { -5436, 10, -4 }, { 667, 10, -3 }, { -1691, 10, -4 }, { 151, 10, -4 }, { 4891, 10, -4 }, { -12741, 10, -4 }, { 6693, 10, -4 }, { -7513, 10, -4 }, { 11504, 10, -4 }, { -402, 10, -4 }, { 2653, 10, -4 }, { 4804, 10, -4 }, { -2679, 10, -4 }, { -1548, 10, -4 }, { 1603, 10, -4 }, { 386, 10, -3 }, { -3669, 10, -4 }, { 2647, 10, -4 }, { 1707, 10, -4 }, { -2624, 10, -4 }, { 53, 10, -3 }, { 795, 10, -4 }, { -10205, 10, -4 }, { -17981, 10, -4 }, { -20089, 10, -4 }, { 15452, 10, -4 }, { 958, 10, -4 }, { -1341, 10, -4 }, { -16117, 10, -4 }, { 17043, 10, -4 }, { 18479, 10, -4 }, { -3691, 10, -4 }, { 11472, 10, -4 }, { 10156, 10, -4 }, { 5656, 10, -4 }, { -6142, 10, -4 }, { 5096, 10, -4 }, { 975, 10, -3 }, { -7719, 10, -4 }, { -4271, 10, -4 }, { 1343, 10, -4 }, { 9688, 10, -4 }, { -10207, 10, -4 }, { -19335, 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 "0364B6FB00000001" }, { 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 { 719977, 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 { 50771, 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 { "104564 63 18412542080942759540", "10688039 33 18334298686385364957", "108634 29 18197779895011867589", "10967382 1 18197213861641023456", "1100329 8 17472131774249892507", "116883 192 18411138039027765420", "12236239 1 17203334459087282295", "12293681 4 18260835933477202515", "12422481 6 18057906679084051729", "12553582 1 18270674381024125222", "12788726 201 18334570231017710888", "13052359 8 18120651331782375849", "13140716 1 17908132523898627890", "13540713 4 18201154331348358798", "138480 1 15600328526574487257", "14363568 33 17758974992287841673", "14790565 3 17257095298870502864", "14866123 147 18120937200737477491", "15042514 8 18267586793417277368", "15885798 251 18410577326852376467", "16752209 62 18341040831705005850", "16945 1 18270677705539659354", "17138139 8 17623808429082851757", "17357779 13 18340758303923185796", "18785283 64 17758404358885282657", "20739085 24 18194703667873326169", "21041028 32 18410295847839317205", "21236236 1 18341894044080151200", "21267235 1 18341901788328575390", "21279426 13 18338515218703840615", "21285901 2 18129958826597293023", "21307412 95 17266115203345024422", "21641784 216 18261128382185343868", "221357 26 18338225051335620215", "22182313 1 17845661318187357806", "23175994 123 18336830896097698479", "23184049 59 18130231582753637774", "2334 1 17333643277542819322", "23558518 356 18189061897395709714", "23559900 14 18334009480795004386", "23566358 2 18055632815596202805", "2748010 2 18196358432651491576", "283562 15 18410011013760305307", "350125 39 18413673521911704888", "352729 6 17912364225988812280", "3759504 43 18046628897628319589", "5104073 3 18271518681874992522", "59554788 170 18341049730661088900", "68521 5 18410015424665188373", "7164475 11 18409172099716475228", "9709674 26 18199188374034461542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44665, 10, -2 }, { 903, 10, -2 }, { 427, 10, -2 }, { 9, 10, -1 }, { 182, 10, -2 }, { 532, 10, -2 }, { -7, 10, -2 }, { -444, 10, -2 }, { 6, 10, -2 }, { -442, 10, -2 }, { -24, 10, -2 }, { -53, 10, -2 }, { -4, 10, -2 }, { 13, 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 { 957407, 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 { 2459, 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 { 1, 9, 4, 10, 5, 2, 12, 11, 6, 8, 3, 7 } } } } }, 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 { "31", "1 -0.57", "10 0.11", "11 0.11", "12 0.27", "13 0.47", "14 0.09", "15 0.09", "16 0.47", "17 -0.15", "18 -0.15", "19 0.51", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.29", "23 -0.3", "3 -0.84", "35 0.4", "36 0.15", "37 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.87", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 52, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 cation", "1 4 cation", "1 5 cation", "1 5 donor", "6 10 11 13 14 15 16 rings", "6 14 15 17 18 20 21 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 23, 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 3 } } }