PC-Compounds ::= { { id { id cid 56688643 }, 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, 49, 50, 51 }, element { o, o, n, n, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 18, 25, 19, 27, 7, 8, 11, 9, 10, 12, 11, 16, 14, 16, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 13, 36, 37, 38, 14, 15, 17, 18, 39, 20, 19, 40, 19, 21, 22, 23, 41, 24, 42, 26, 43, 26, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, 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, 49, 50, 51 }, conformers { { x { { 3928, 10, -3 }, { 22214, 10, -4 }, { 8641, 10, -4 }, { 23163, 10, -4 }, { -12747, 10, -4 }, { -15557, 10, -4 }, { 7432, 10, -4 }, { 12921, 10, -4 }, { 20053, 10, -4 }, { 25368, 10, -4 }, { 563, 10, -4 }, { 3492, 10, -3 }, { 6524, 10, -4 }, { -2214, 10, -4 }, { 20458, 10, -4 }, { -20098, 10, -4 }, { 3382, 10, -4 }, { 25778, 10, -4 }, { 17228, 10, -4 }, { -34394, 10, -4 }, { -40205, 10, -4 }, { -42433, 10, -4 }, { -54055, 10, -4 }, { -56286, 10, -4 }, { 4732, 10, -3 }, { -62096, 10, -4 }, { 24841, 10, -4 }, { 5988, 10, -4 }, { -1369, 10, -4 }, { 473, 10, -3 }, { 15248, 10, -4 }, { 28455, 10, -4 }, { 18367, 10, -4 }, { 27653, 10, -4 }, { 33942, 10, -4 }, { 37023, 10, -4 }, { 43862, 10, -4 }, { 33139, 10, -4 }, { 2676, 10, -3 }, { -3163, 10, -4 }, { -34224, 10, -4 }, { -38207, 10, -4 }, { -58586, 10, -4 }, { -62548, 10, -4 }, { 57777, 10, -4 }, { 45682, 10, -4 }, { 45987, 10, -4 }, { -72881, 10, -4 }, { 28829, 10, -4 }, { 32269, 10, -4 }, { 15612, 10, -4 } }, y { { -22012, 10, -4 }, { -4392, 10, -3 }, { 18315, 10, -4 }, { 42817, 10, -4 }, { 8887, 10, -4 }, { -15012, 10, -4 }, { 28517, 10, -4 }, { 23196, 10, -4 }, { 3716, 10, -3 }, { 32001, 10, -4 }, { 6898, 10, -4 }, { 5148, 10, -3 }, { -5656, 10, -4 }, { -16641, 10, -4 }, { -7479, 10, -4 }, { -234, 10, -3 }, { -2937, 10, -3 }, { -2031, 10, -3 }, { -31265, 10, -4 }, { -674, 10, -4 }, { 10841, 10, -4 }, { -10579, 10, -4 }, { 12451, 10, -4 }, { -8969, 10, -4 }, { -10236, 10, -4 }, { 2548, 10, -4 }, { -50648, 10, -4 }, { 23758, 10, -4 }, { 34769, 10, -4 }, { 2887, 10, -3 }, { 14817, 10, -4 }, { 31134, 10, -4 }, { 45218, 10, -4 }, { 36205, 10, -4 }, { 25814, 10, -4 }, { 55986, 10, -4 }, { 46066, 10, -4 }, { 59757, 10, -4 }, { 1332, 10, -4 }, { -38067, 10, -4 }, { 18698, 10, -4 }, { -19622, 10, -4 }, { 21406, 10, -4 }, { -16669, 10, -4 }, { -13466, 10, -4 }, { -3851, 10, -4 }, { -4828, 10, -4 }, { 3803, 10, -4 }, { -60565, 10, -4 }, { -4517, 10, -3 }, { -51839, 10, -4 } }, z { { 2498, 10, -4 }, { 3416, 10, -4 }, { -284, 10, -4 }, { -2449, 10, -4 }, { -168, 10, -4 }, { 1097, 10, -4 }, { 10176, 10, -4 }, { -13455, 10, -4 }, { 10734, 10, -4 }, { -1213, 10, -3 }, { 189, 10, -4 }, { -1672, 10, -4 }, { 992, 10, -4 }, { 1435, 10, -4 }, { 1351, 10, -4 }, { 314, 10, -4 }, { 224, 10, -3 }, { 2157, 10, -4 }, { 2602, 10, -4 }, { -28, 10, -4 }, { 5282, 10, -4 }, { -5669, 10, -4 }, { 4949, 10, -4 }, { -6002, 10, -4 }, { 1998, 10, -4 }, { -692, 10, -4 }, { -8881, 10, -4 }, { 19953, 10, -4 }, { 8206, 10, -4 }, { -18057, 10, -4 }, { -20141, 10, -4 }, { 14444, 10, -4 }, { 1798, 10, -3 }, { -21998, 10, -4 }, { -915, 10, -3 }, { -11435, 10, -4 }, { 1626, 10, -4 }, { 5283, 10, -4 }, { 105, 10, -3 }, { 2609, 10, -4 }, { 9836, 10, -4 }, { -9981, 10, -4 }, { 9102, 10, -4 }, { -10414, 10, -4 }, { 2347, 10, -4 }, { 10747, 10, -4 }, { -7435, 10, -4 }, { -951, 10, -4 }, { -6577, 10, -4 }, { -14765, 10, -4 }, { -14647, 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 "0361000300000001" }, { 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 { 1143244, 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 { 45852, 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 { "10411042 1 18050005489342490331", "1100329 8 18410855512142789466", "11045515 52 18046065952080258525", "11578080 2 13486246169146501540", "11582403 64 16555354993539128112", "11763715 3 17834422036944775558", "12107183 9 18054516803580158753", "12788726 201 17324365104153453403", "13004483 165 17905602203555329003", "13140716 1 18336547243356291203", "13540713 5 18202565073829137577", "13590594 115 18265339391676944929", "13690498 29 17550116861681302286", "138480 1 18338516335358232113", "13955234 65 18408892841079734123", "140371 6 18339648841009295779", "14347332 77 17834117442513142294", "14790565 3 18266461090799329304", "14849402 71 18337116747303660201", "14955137 171 18411142398446133058", "15042514 8 17619348702160455723", "15081414 286 18339082562503789899", 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urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1141369, 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 { 2848, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 6, 7, 3, 2, 4 } } } } }, 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 { "32", "1 -0.36", "10 0.27", "11 0.41", "12 0.27", "14 0.31", "15 -0.15", "16 0.62", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 -0.15", "27 0.28", "3 -0.84", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.62", "6 -0.62", "7 0.37", "8 0.37", "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 { "9", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "3 3 5 11 cation", "3 5 6 16 cation", "6 13 14 15 17 18 19 rings", "6 20 21 22 23 24 26 rings", "6 3 4 7 8 9 10 rings", "6 5 6 11 13 14 16 rings" } } }, count { heavy-atom 27, 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 } } }