PC-Compounds ::= { { id { id cid 56840755 }, 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 }, element { br, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 20, 27, 26, 28, 6, 7, 33, 12, 13, 9, 10, 8, 29, 30, 11, 31, 32, 12, 14, 13, 15, 16, 17, 18, 19, 21, 34, 22, 35, 20, 36, 25, 23, 37, 24, 38, 26, 23, 39, 24, 40, 41, 42, 26, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -24793, 10, -4 }, { -40392, 10, -4 }, { -53556, 10, -4 }, { 5602, 10, -4 }, { 40165, 10, -4 }, { 17325, 10, -4 }, { 1656, 10, -4 }, { -11669, 10, -4 }, { 16605, 10, -4 }, { 29477, 10, -4 }, { -22858, 10, -4 }, { 28435, 10, -4 }, { 40803, 10, -4 }, { 4526, 10, -4 }, { 3049, 10, -3 }, { -2655, 10, -3 }, { -29465, 10, -4 }, { 27783, 10, -4 }, { 52931, 10, -4 }, { -36851, 10, -4 }, { 4142, 10, -4 }, { 42732, 10, -4 }, { 15797, 10, -4 }, { 53973, 10, -4 }, { -39765, 10, -4 }, { -43459, 10, -4 }, { -33137, 10, -4 }, { -49947, 10, -4 }, { 9223, 10, -4 }, { 1076, 10, -4 }, { -14411, 10, -4 }, { -10391, 10, -4 }, { 3642, 10, -4 }, { -4781, 10, -4 }, { 21916, 10, -4 }, { -21083, 10, -4 }, { 36779, 10, -4 }, { 61884, 10, -4 }, { -5203, 10, -4 }, { 43489, 10, -4 }, { 15607, 10, -4 }, { 63574, 10, -4 }, { -44993, 10, -4 }, { -34609, 10, -4 }, { -22545, 10, -4 }, { -37259, 10, -4 }, { -5905, 10, -3 }, { -45274, 10, -4 }, { -43154, 10, -4 } }, y { { 3397, 10, -4 }, { -12472, 10, -4 }, { 826, 10, -3 }, { -9317, 10, -4 }, { 12729, 10, -4 }, { -1842, 10, -4 }, { -1243, 10, -3 }, { -19906, 10, -4 }, { 12093, 10, -4 }, { -8484, 10, -4 }, { -12198, 10, -4 }, { 19078, 10, -4 }, { -695, 10, -4 }, { 19028, 10, -4 }, { -22478, 10, -4 }, { -15744, 10, -4 }, { -1794, 10, -4 }, { 32953, 10, -4 }, { -7251, 10, -4 }, { -889, 10, -3 }, { 32903, 10, -4 }, { -28788, 10, -4 }, { 39877, 10, -4 }, { -21156, 10, -4 }, { 5062, 10, -4 }, { 1514, 10, -4 }, { -23208, 10, -4 }, { 19759, 10, -4 }, { -18751, 10, -4 }, { -3267, 10, -4 }, { -22598, 10, -4 }, { -29557, 10, -4 }, { -16467, 10, -4 }, { 13883, 10, -4 }, { -28778, 10, -4 }, { -23889, 10, -4 }, { 38644, 10, -4 }, { -1491, 10, -4 }, { 38232, 10, -4 }, { -39596, 10, -4 }, { 50705, 10, -4 }, { -2598, 10, -3 }, { 13184, 10, -4 }, { -32597, 10, -4 }, { -20717, 10, -4 }, { -24689, 10, -4 }, { 23996, 10, -4 }, { 27301, 10, -4 }, { 17011, 10, -4 } }, z { { -35002, 10, -4 }, { 21238, 10, -4 }, { 8222, 10, -4 }, { -3931, 10, -4 }, { 4799, 10, -4 }, { -979, 10, -4 }, { -17258, 10, -4 }, { -17408, 10, -4 }, { -38, 10, -4 }, { 971, 10, -4 }, { -10835, 10, -4 }, { 291, 10, -3 }, { 3882, 10, -4 }, { -1949, 10, -4 }, { 85, 10, -4 }, { 214, 10, -3 }, { -1737, 10, -3 }, { 3859, 10, -4 }, { 5837, 10, -4 }, { 8581, 10, -4 }, { -943, 10, -4 }, { 2084, 10, -4 }, { 1966, 10, -4 }, { 4965, 10, -4 }, { -10928, 10, -4 }, { 2047, 10, -4 }, { 27203, 10, -4 }, { 15853, 10, -4 }, { -22056, 10, -4 }, { -23208, 10, -4 }, { -27677, 10, -4 }, { -1231, 10, -3 }, { 3034, 10, -4 }, { -4158, 10, -4 }, { -2126, 10, -4 }, { 6769, 10, -4 }, { 6131, 10, -4 }, { 8107, 10, -4 }, { -2406, 10, -4 }, { 14, 10, -2 }, { 2777, 10, -4 }, { 6543, 10, -4 }, { -15926, 10, -4 }, { 21757, 10, -4 }, { 28464, 10, -4 }, { 37239, 10, -4 }, { 20179, 10, -4 }, { 9441, 10, -4 }, { 23985, 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 "0363523300000001" }, { 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 { 1242591, 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 { 50811, 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 { "10366900 7 17749934627332395663", "10369192 42 17463421860500924948", "11135926 11 18338226181134013348", "11370993 144 18333734628330251523", "11640471 11 17132122355247063319", "12107183 9 18271527485819314547", "12107698 1 18412829088602154515", "12166972 35 17917136286831469523", "12422481 6 17702383949139202750", "12553582 1 18341321228898230542", "12633257 1 18261402126563149779", "12788726 201 18047457934217994994", "13583140 156 18334574685184113575", "13782708 43 17821730546245861651", "14279260 333 17899128314047536338", "14294032 229 16487259898543539919", "14790565 3 17833549377480479060", "14950920 106 18265351641071048403", "15042514 8 17979912710394022922", "15064986 96 18059030435612699143", "15081414 286 18412536635773632300", "15238133 3 18264223421596866269", "16087824 20 18124589791028902621", "17818456 19 17632297860864403672", "17974551 9 18338809995769526905", "19319366 153 17549270675898688473", "20511986 3 17560784520649938715", "20554085 129 16590243344334840725", "20739085 24 18343304760580051766", "21033648 29 17459169851398825381", "21033650 10 15266517273165105710", "21792961 116 18042678417750299470", "21864079 5 18058740229057055357", "22122407 14 18272378568339243193", "23559900 14 17530964726381822231", "24771293 8 17986373690291668880", "3459 110 18118690052521170699", "4015057 19 18337936983431018885", "508706 21 17458333161525529055", "513202 73 17839184009294792030", "5895379 119 14692023521446399778", "602551 16 16443342113272919514", "6287921 2 17607531533221197597", "79837 15 17114085124928910288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56047, 10, -2 }, { 1139, 10, -2 }, { 387, 10, -2 }, { 218, 10, -2 }, { 23, 10, -2 }, { 312, 10, -2 }, { -98, 10, -2 }, { -331, 10, -2 }, { 466, 10, -2 }, { 339, 10, -2 }, { 1, 10, 0 }, { -425, 10, -2 }, { -87, 10, -2 }, { 42, 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 { 1220996, 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 { 3136, 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, 32, 10, 37, 24, 18, 20, 41, 21, 36, 26, 15, 35, 4, 40, 8, 13, 39, 14, 6, 11, 28, 16, 38, 30, 33, 17, 42, 9, 34, 25, 3, 23, 43, 2, 22, 7, 12, 19, 27, 5, 29, 31 } } } } }, 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 { "37", "1 -0.11", "11 -0.14", "12 0.31", "13 0.31", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "28 0.28", "3 -0.36", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 0.1", "7 0.37", "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 { 6, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 10 13 15 19 22 24 rings", "6 11 16 17 20 25 26 rings", "6 5 6 9 10 12 13 rings", "6 9 12 14 18 21 23 rings" } } }, count { heavy-atom 28, 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 2 } } }