PC-Compounds ::= { { id { id cid 58844056 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 7, 7, 8, 9, 7, 10, 12, 14, 15, 22, 11, 16, 17, 18, 23, 12, 13, 24, 19, 21, 25, 26, 27, 28, 29, 30, 20, 31, 32, 33, 34, 35, 36, 37, 20, 38, 39, 40, 41, 42 }, order { single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -27068, 10, -4 }, { -34774, 10, -4 }, { -26266, 10, -4 }, { -30194, 10, -4 }, { 229, 10, -4 }, { -8706, 10, -4 }, { -10714, 10, -4 }, { -225, 10, -3 }, { 13342, 10, -4 }, { -20184, 10, -4 }, { 15383, 10, -4 }, { 4251, 10, -4 }, { 28496, 10, -4 }, { 3323, 10, -4 }, { 3306, 10, -4 }, { 24474, 10, -4 }, { -20444, 10, -4 }, { -20452, 10, -4 }, { 39439, 10, -4 }, { 37432, 10, -4 }, { 31379, 10, -4 }, { -12116, 10, -4 }, { -30153, 10, -4 }, { 5619, 10, -4 }, { 13146, 10, -4 }, { -3458, 10, -4 }, { 3527, 10, -4 }, { 14077, 10, -4 }, { 321, 10, -4 }, { -1026, 10, -4 }, { 24201, 10, -4 }, { -20884, 10, -4 }, { -29272, 10, -4 }, { -1164, 10, -3 }, { -29308, 10, -4 }, { -20672, 10, -4 }, { -11683, 10, -4 }, { 49616, 10, -4 }, { 45969, 10, -4 }, { 2723, 10, -3 }, { 27215, 10, -4 }, { 42141, 10, -4 } }, y { { 8215, 10, -4 }, { -2065, 10, -4 }, { 21045, 10, -4 }, { 9513, 10, -4 }, { 1047, 10, -3 }, { -11956, 10, -4 }, { 1816, 10, -4 }, { 25274, 10, -4 }, { 5441, 10, -4 }, { -21528, 10, -4 }, { -8563, 10, -4 }, { -17126, 10, -4 }, { -13592, 10, -4 }, { 32087, 10, -4 }, { 32072, 10, -4 }, { 14004, 10, -4 }, { -3037, 10, -3 }, { -30345, 10, -4 }, { -4938, 10, -4 }, { 8833, 10, -4 }, { -28287, 10, -4 }, { 2911, 10, -3 }, { -17852, 10, -4 }, { -27907, 10, -4 }, { 29018, 10, -4 }, { 3003, 10, -3 }, { 42975, 10, -4 }, { 32087, 10, -4 }, { 42641, 10, -4 }, { 27425, 10, -4 }, { 24783, 10, -4 }, { -24217, 10, -4 }, { -36862, 10, -4 }, { -36842, 10, -4 }, { -36811, 10, -4 }, { -24197, 10, -4 }, { -3688, 10, -3 }, { -8754, 10, -4 }, { 15551, 10, -4 }, { -33017, 10, -4 }, { -33038, 10, -4 }, { -30355, 10, -4 } }, z { { -13, 10, -4 }, { 7097, 10, -4 }, { 7103, 10, -4 }, { -143, 10, -2 }, { 21, 10, -4 }, { 9, 10, -4 }, { 19, 10, -4 }, { 16, 10, -4 }, { 14, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 12614, 10, -4 }, { -12598, 10, -4 }, { 15, 10, -4 }, { 12599, 10, -4 }, { -12612, 10, -4 }, { -3, 10, -4 }, { 6, 10, -4 }, { 1, 10, -3 }, { -1599, 10, -4 }, { -1481, 10, -4 }, { -7, 10, -4 }, { 16167, 10, -4 }, { 20996, 10, -4 }, { 11373, 10, -4 }, { -14092, 10, -4 }, { -12801, 10, -4 }, { -21555, 10, -4 }, { 27, 10, -3 }, { 21653, 10, -4 }, { 12559, 10, -4 }, { 13312, 10, -4 }, { -12718, 10, -4 }, { -21688, 10, -4 }, { -1324, 10, -3 }, { 7, 10, -4 }, { 64, 10, -4 }, { 8973, 10, -4 }, { -8934, 10, -4 }, { 2, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0381E39800000001" }, { 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 { 1088934, 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 { 4069, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18411986888075107118", "10967382 1 18410856538412976898", "11578080 2 17058074769759221395", "11680986 33 18195519518322721001", "12553582 1 18411417280938006310", "13027679 85 18412829122329208033", "13132413 78 18338523052877143252", "13140716 1 18410573981289429674", "13583140 156 16877940503647890584", "14178342 30 18268138932732228104", "14223421 5 18048032166586051587", "14790565 3 18195822760146825616", "15042514 8 18337393738450519538", "15442244 35 18267021653041324834", "16752209 62 17903060149804053646", "16945 1 18342735208834764936", "19591789 44 17690005531227645106", "20510252 161 18125999356714230104", "20739085 24 17905078900545672729", "20905425 154 17765727097145791508", "21267235 1 18410586075716959210", "21501502 16 18050292766946020821", "23184049 59 18339654325798421257", "2334 1 18338516464471163910", "23388829 49 18053098720467156942", "23402539 116 18198893734539623598", "23419403 2 16754020208842592961", "23557571 272 18341907294233705206", "23559900 14 18122896787992583953", "238 59 16321705607245798943", "2748010 2 18340205288566814486", "335352 9 18050569538864886446", "34934 24 18409722967768526602", "350125 39 17905051696069565801", "352729 6 18123472670055395842", "589210 1 18195527227767723345", "7364860 26 17909268331735930848", "7471813 234 17697864114287813159", "7832392 63 18412265059968525618", "81228 2 18337954485206491658", "8809292 202 18336268946782181338", "9709674 26 18270964540467062446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41841, 10, -2 }, { 558, 10, -2 }, { 424, 10, -2 }, { 103, 10, -2 }, { 185, 10, -2 }, { 32, 10, -2 }, { -8, 10, -2 }, { -206, 10, -2 }, { 2, 10, -2 }, { -73, 10, -2 }, { 7, 10, -2 }, { -6, 10, -1 }, { 17, 10, -2 }, { 3, 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 { 888493, 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 { 2373, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1 } } } } }, 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 { "19", "1 1.46", "10 0.14", "12 -0.15", "13 -0.14", "16 -0.15", "19 -0.15", "2 -0.82", "20 -0.15", "21 0.14", "24 0.15", "3 -0.82", "31 0.15", "38 0.15", "39 0.15", "4 -0.82", "5 -0.14", "6 -0.14", "7 -0.01", "8 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 { 3, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 10 17 18 hydrophobe", "3 8 14 15 hydrophobe", "4 1 2 3 4 anion", "6 5 6 7 9 11 12 rings", "6 9 11 13 16 19 20 rings" } } }, count { heavy-atom 21, 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 1 } } }