PC-Compounds ::= { { id { id cid 56589400 }, 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 }, element { f, f, f, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 27, 27, 27, 14, 13, 18, 7, 18, 39, 20, 40, 9, 10, 16, 17, 13, 28, 29, 14, 30, 31, 12, 13, 14, 15, 19, 32, 18, 20, 33, 34, 35, 36, 37, 38, 21, 22, 23, 24, 41, 25, 42, 43, 44, 45, 26, 27, 26, 46, 47 }, order { single, 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, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 15, bottom 19, below 32, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -43056, 10, -4 }, { -22814, 10, -4 }, { -34157, 10, -4 }, { 14093, 10, -4 }, { 19819, 10, -4 }, { 6939, 10, -4 }, { -2202, 10, -4 }, { 33542, 10, -4 }, { 33847, 10, -4 }, { 3151, 10, -3 }, { 15335, 10, -4 }, { 342, 10, -3 }, { 22299, 10, -4 }, { 19677, 10, -4 }, { 2178, 10, -4 }, { 46972, 10, -4 }, { 22331, 10, -4 }, { 10632, 10, -4 }, { -9506, 10, -4 }, { -5244, 10, -4 }, { -14383, 10, -4 }, { -16461, 10, -4 }, { -15667, 10, -4 }, { -26214, 10, -4 }, { -28291, 10, -4 }, { -33169, 10, -4 }, { -31428, 10, -4 }, { 43142, 10, -4 }, { 33982, 10, -4 }, { 29968, 10, -4 }, { 40338, 10, -4 }, { 5628, 10, -4 }, { 47146, 10, -4 }, { 48795, 10, -4 }, { 55346, 10, -4 }, { 22234, 10, -4 }, { 12393, 10, -4 }, { 23779, 10, -4 }, { 11415, 10, -4 }, { -7965, 10, -4 }, { -9056, 10, -4 }, { -1279, 10, -3 }, { -13367, 10, -4 }, { -1638, 10, -3 }, { -25465, 10, -4 }, { -33705, 10, -4 }, { -42401, 10, -4 } }, y { { -2412, 10, -3 }, { -26194, 10, -4 }, { -8181, 10, -4 }, { -11249, 10, -4 }, { 14645, 10, -4 }, { 34615, 10, -4 }, { 40822, 10, -4 }, { -18821, 10, -4 }, { -4532, 10, -4 }, { -18007, 10, -4 }, { 171, 10, -3 }, { 10142, 10, -4 }, { 4161, 10, -4 }, { -9429, 10, -4 }, { 22081, 10, -4 }, { -25742, 10, -4 }, { -27157, 10, -4 }, { 23164, 10, -4 }, { 2074, 10, -4 }, { 33347, 10, -4 }, { -3695, 10, -4 }, { 456, 10, -4 }, { 37867, 10, -4 }, { -11079, 10, -4 }, { -6931, 10, -4 }, { -12697, 10, -4 }, { -17252, 10, -4 }, { 536, 10, -4 }, { -511, 10, -3 }, { -28054, 10, -4 }, { -13709, 10, -4 }, { 13829, 10, -4 }, { -35926, 10, -4 }, { -26384, 10, -4 }, { -20261, 10, -4 }, { -37378, 10, -4 }, { -22907, 10, -4 }, { -27832, 10, -4 }, { 38747, 10, -4 }, { 48474, 10, -4 }, { -2511, 10, -4 }, { 4893, 10, -4 }, { 47922, 10, -4 }, { 3127, 10, -3 }, { 38133, 10, -4 }, { -8189, 10, -4 }, { -1841, 10, -3 } }, z { { 11055, 10, -4 }, { 18717, 10, -4 }, { 22866, 10, -4 }, { -26196, 10, -4 }, { 13726, 10, -4 }, { 17228, 10, -4 }, { 9695, 10, -4 }, { 374, 10, -3 }, { 9468, 10, -4 }, { -11429, 10, -4 }, { -6309, 10, -4 }, { -10704, 10, -4 }, { 5034, 10, -4 }, { -15372, 10, -4 }, { -1946, 10, -4 }, { 67, 10, -2 }, { 10286, 10, -4 }, { 10464, 10, -4 }, { -10982, 10, -4 }, { -1534, 10, -4 }, { 745, 10, -4 }, { -22966, 10, -4 }, { -11091, 10, -4 }, { 491, 10, -4 }, { -23221, 10, -4 }, { -11493, 10, -4 }, { 13028, 10, -4 }, { 6531, 10, -4 }, { 20438, 10, -4 }, { -15554, 10, -4 }, { -16326, 10, -4 }, { -2082, 10, -3 }, { 2658, 10, -4 }, { 17486, 10, -4 }, { 2236, 10, -4 }, { 6327, 10, -4 }, { 8574, 10, -4 }, { 21129, 10, -4 }, { 253, 10, -2 }, { 1291, 10, -3 }, { 1015, 10, -3 }, { -3218, 10, -3 }, { -14763, 10, -4 }, { -19785, 10, -4 }, { -6219, 10, -4 }, { -32552, 10, -4 }, { -11908, 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 "035F7C5800000001" }, { 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 { 797538, 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 { 47501, 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 { "10382601 240 18058454386093355760", "10906281 52 17414141422805169804", "11387372 6 16824732667070928170", "11578080 2 17894915174014369813", "11582403 64 15522265919737815613", "11640471 11 16841918514526487581", "12156800 1 16245538614237388443", "12160290 23 17981056205943569045", "12363563 72 18340753876007407334", "12506688 2 18187935022500032106", "12553582 1 18272655657827355342", "12788726 201 18052240809212907029", "13134695 92 18269538576579748436", "13140716 1 18341333292664779784", "133893 2 17984693678386883863", "13533116 47 18120386608112180003", "13583140 156 17983308298679953051", "13681431 1 18339645662633432332", "13965767 371 17560806570991060969", "14790565 3 17909809265904394736", "14844126 61 17767935689984455414", "17921350 177 16107639210163490043", "20197701 30 9925070986088626029", "21756936 100 16331618799850487873", "23559900 14 17676474081889509134", "238918 7 17266127323557772873", "31174 14 18194123138576531431", "3380486 145 17703219599160888382", "3383291 50 16690194246256870543", "35225 105 17837783222346868499", "404807 78 17751921312534004413", "484985 159 17753614546400187114", "539174 4 17415828335086154337", "550186 83 16319021325726487193", "57527295 17 17831534809678311615", "59554788 281 17402331473599674444", "7097593 13 18198357340896624627", "81228 2 18124881157304122964", "8509985 295 18121535447328009377", "8988823 20 18124036999522137331", "9981440 41 16838506352167926230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51301, 10, -2 }, { 642, 10, -2 }, { 448, 10, -2 }, { 221, 10, -2 }, { 388, 10, -2 }, { 412, 10, -2 }, { -36, 10, -2 }, { -66, 10, -1 }, { 1, 10, 0 }, { -268, 10, -2 }, { 219, 10, -2 }, { -125, 10, -2 }, { -85, 10, -2 }, { 131, 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 { 1132673, 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 { 2795, 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, 4, 8, 6, 5, 3, 7, 2 } } } } }, 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 { "30", "1 -0.34", "10 0.06", "11 -0.12", "12 0.42", "13 0.03", "14 0.49", "15 -0.12", "18 0.49", "19 -0.14", "2 -0.34", "20 -0.04", "21 -0.15", "22 -0.15", "23 0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 1.16", "3 -0.34", "39 0.4", "4 -0.57", "40 0.4", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 -0.45", "7 -0.5", "9 0.14" } }, { 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 { 32, 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 { "9", "1 4 acceptor", "1 6 donor", "1 7 donor", "3 5 6 18 cation", "3 8 16 17 hydrophobe", "5 6 7 15 18 20 rings", "6 19 21 22 24 25 26 rings", "6 5 11 12 13 15 18 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }