PC-Compounds ::= { { id { id cid 54682906 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 22, 22, 23 }, aid2 { 21, 22, 15, 33, 14, 20, 8, 9, 14, 20, 21, 34, 21, 23, 12, 13, 10, 24, 25, 11, 26, 27, 12, 28, 29, 16, 15, 18, 17, 17, 19, 30, 20, 19, 31, 32, 23, 35, 36 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -46587, 10, -4 }, { -5064, 10, -4 }, { 902, 10, -4 }, { -20537, 10, -4 }, { 19454, 10, -4 }, { -25361, 10, -4 }, { -4782, 10, -3 }, { 24872, 10, -4 }, { 28299, 10, -4 }, { 42649, 10, -4 }, { 47995, 10, -4 }, { 38618, 10, -4 }, { 16393, 10, -4 }, { 5906, 10, -4 }, { 2115, 10, -4 }, { 43686, 10, -4 }, { -2946, 10, -4 }, { 21779, 10, -4 }, { 35302, 10, -4 }, { -17273, 10, -4 }, { -39514, 10, -4 }, { -62104, 10, -4 }, { -60766, 10, -4 }, { 27763, 10, -4 }, { 2445, 10, -3 }, { 43027, 10, -4 }, { 48904, 10, -4 }, { 49105, 10, -4 }, { 57906, 10, -4 }, { 54217, 10, -4 }, { 15548, 10, -4 }, { 39279, 10, -4 }, { -14267, 10, -4 }, { -21054, 10, -4 }, { -71157, 10, -4 }, { -68989, 10, -4 } }, y { { 11254, 10, -4 }, { 20582, 10, -4 }, { -25867, 10, -4 }, { -13356, 10, -4 }, { -12042, 10, -4 }, { 137, 10, -3 }, { -5381, 10, -4 }, { 1101, 10, -4 }, { -23023, 10, -4 }, { -21074, 10, -4 }, { -7916, 10, -4 }, { 3375, 10, -4 }, { 11829, 10, -4 }, { -14666, 10, -4 }, { 9305, 10, -4 }, { 16419, 10, -4 }, { -3136, 10, -4 }, { 24804, 10, -4 }, { 2708, 10, -3 }, { -5698, 10, -4 }, { 133, 10, -3 }, { 6253, 10, -4 }, { -2543, 10, -4 }, { -2378, 10, -3 }, { -32456, 10, -4 }, { -21034, 10, -4 }, { -29379, 10, -4 }, { -8451, 10, -4 }, { -6068, 10, -4 }, { 18314, 10, -4 }, { 33401, 10, -4 }, { 37177, 10, -4 }, { 18035, 10, -4 }, { 7306, 10, -4 }, { 9865, 10, -4 }, { -7219, 10, -4 } }, z { { -14829, 10, -4 }, { 8381, 10, -4 }, { -951, 10, -4 }, { 15504, 10, -4 }, { -1609, 10, -4 }, { -223, 10, -3 }, { 4921, 10, -4 }, { -783, 10, -4 }, { -561, 10, -3 }, { -1018, 10, -4 }, { -6426, 10, -4 }, { -3066, 10, -4 }, { 2347, 10, -4 }, { 288, 10, -4 }, { 497, 10, -3 }, { -257, 10, -3 }, { 4021, 10, -4 }, { 2927, 10, -4 }, { 441, 10, -4 }, { 651, 10, -3 }, { -2745, 10, -4 }, { -9505, 10, -4 }, { 1033, 10, -4 }, { -16544, 10, -4 }, { -157, 10, -3 }, { 9952, 10, -4 }, { -447, 10, -3 }, { -17323, 10, -4 }, { -2119, 10, -4 }, { -4486, 10, -4 }, { 5284, 10, -4 }, { 874, 10, -4 }, { 10164, 10, -4 }, { -9282, 10, -4 }, { -14168, 10, -4 }, { 6278, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342651A00000001" }, { 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 { 559661, 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 { 4067, 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 { "10411042 1 18051696547459555222", "10693767 8 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158 18413108355559551109", "20645477 70 18343589538043812670", "21033648 29 17748542641522216653", "21120745 212 16310741788231487235", "21267235 1 18270690774977695022", "21279426 13 18264486196154335269", "21285901 2 18187645760874046036", "21521239 73 18272359906743271735", "21792961 116 18115042805528439710", "221357 26 18410848829416588557", "22289505 5 18409726236048845476", "2334 1 17693946593708610466", "23557571 272 17458345221840935653", "23559900 14 18411138060903353384", "2748010 2 17909280409769308754", "29717793 49 17704076161795361661", "3004659 81 18261392222263095858", "335352 9 18411703205954321766", "34934 24 18270960275738207840", "4072396 5 18338503206323586712", "4073 2 18114749334444080651", "42630746 31 18343017805035102184", "484989 97 18336839674752921418", "495365 180 18200867491509382296", "5104073 3 18333734624288440611", "5281201 14 18335420145301409125", "5283173 99 18189050915444291941", "59682541 52 18271228444985364013", "59755656 215 18409168814182531756", "633830 44 18261379041214173479", "7164475 11 17844819091885102008", "7471813 234 17632291246588608696", "8272917 22 18342742918147931222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44463, 10, -2 }, { 1253, 10, -2 }, { 263, 10, -2 }, { 96, 10, -2 }, { 1683, 10, -2 }, { 24, 10, -2 }, { 4, 10, -2 }, { 107, 10, -2 }, { 351, 10, -2 }, { -357, 10, -2 }, { -5, 10, -2 }, { 81, 10, -2 }, { 3, 10, -2 }, { 113, 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 { 974232, 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 { 2414, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 7, 10, 12, 9, 3, 2, 11, 4, 14, 8, 6, 5, 13 } } } } }, 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 { "29", "1 -0.08", "11 0.14", "12 -0.14", "13 0.03", "14 0.62", "15 0.05", "16 -0.15", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.62", "21 0.44", "22 -0.11", "23 0.08", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.37", "35 0.15", "36 0.15", "4 -0.57", "5 -0.48", "6 -0.49", "7 -0.57", "8 0.12", "9 0.3" } }, { 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 { 36, 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 { "8", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 7 21 22 23 rings", "6 5 8 13 14 15 17 rings", "6 5 8 9 10 11 12 rings", "6 8 12 13 16 18 19 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 11 } } }