PC-Compounds ::= { { id { id cid 56926356 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36 }, aid2 { 22, 28, 13, 21, 23, 37, 75, 10, 15, 42, 13, 17, 27, 12, 23, 57, 20, 21, 60, 11, 13, 38, 14, 39, 40, 16, 21, 41, 25, 43, 44, 22, 45, 46, 26, 47, 48, 23, 49, 50, 19, 20, 51, 52, 24, 53, 54, 55, 56, 58, 59, 28, 29, 61, 62, 63, 30, 31, 64, 65, 66, 32, 33, 67, 35, 68, 36, 69, 34, 70, 34, 71, 72, 37, 73, 37, 74 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 13, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 21, bottom 16, below 41, parity counterclockwise, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 42278, 10, -4 }, { 6739, 10, -4 }, { -19615, 10, -4 }, { -13022, 10, -4 }, { -88182, 10, -4 }, { 32258, 10, -4 }, { 4215, 10, -4 }, { -22725, 10, -4 }, { -7147, 10, -4 }, { 26973, 10, -4 }, { 32818, 10, -4 }, { -28577, 10, -4 }, { 11794, 10, -4 }, { 30462, 10, -4 }, { 45579, 10, -4 }, { -39485, 10, -4 }, { -10376, 10, -4 }, { 13558, 10, -4 }, { 2633, 10, -3 }, { 4395, 10, -4 }, { -17902, 10, -4 }, { 50668, 10, -4 }, { -15564, 10, -4 }, { 36496, 10, -4 }, { 36484, 10, -4 }, { -52452, 10, -4 }, { 9854, 10, -4 }, { 44445, 10, -4 }, { 38019, 10, -4 }, { -5512, 10, -3 }, { -61793, 10, -4 }, { 53678, 10, -4 }, { 47254, 10, -4 }, { 5506, 10, -3 }, { -67128, 10, -4 }, { -73801, 10, -4 }, { -76469, 10, -4 }, { 2916, 10, -3 }, { 43654, 10, -4 }, { 28742, 10, -4 }, { -32505, 10, -4 }, { 32502, 10, -4 }, { 19726, 10, -4 }, { 34937, 10, -4 }, { 45043, 10, -4 }, { 5276, 10, -3 }, { -41338, 10, -4 }, { -3639, 10, -3 }, { -1354, 10, -3 }, { -14392, 10, -4 }, { 15936, 10, -4 }, { 8082, 10, -4 }, { 23809, 10, -4 }, { 31017, 10, -4 }, { 896, 10, -4 }, { 954, 10, -3 }, { -23655, 10, -4 }, { 61139, 10, -4 }, { 50539, 10, -4 }, { -6989, 10, -4 }, { 47297, 10, -4 }, { 34705, 10, -4 }, { 32012, 10, -4 }, { 11339, 10, -4 }, { 19377, 10, -4 }, { 2976, 10, -4 }, { 31965, 10, -4 }, { -47942, 10, -4 }, { -59819, 10, -4 }, { 59945, 10, -4 }, { 48344, 10, -4 }, { 62251, 10, -4 }, { -69151, 10, -4 }, { -80992, 10, -4 }, { -93436, 10, -4 } }, y { { -9332, 10, -4 }, { 35632, 10, -4 }, { -28634, 10, -4 }, { 11154, 10, -4 }, { 11787, 10, -4 }, { 17893, 10, -4 }, { 20749, 10, -4 }, { 99, 10, -3 }, { -20974, 10, -4 }, { 28905, 10, -4 }, { 42389, 10, -4 }, { -10332, 10, -4 }, { 28801, 10, -4 }, { 53046, 10, -4 }, { 13644, 10, -4 }, { -16848, 10, -4 }, { 21579, 10, -4 }, { -2403, 10, -3 }, { -32261, 10, -4 }, { -2957, 10, -3 }, { -20675, 10, -4 }, { 2185, 10, -4 }, { 10952, 10, -4 }, { -3025, 10, -3 }, { 66369, 10, -4 }, { -9224, 10, -4 }, { 1184, 10, -3 }, { -18606, 10, -4 }, { -40232, 10, -4 }, { 959, 10, -4 }, { -12346, 10, -4 }, { -17213, 10, -4 }, { -3873, 10, -3 }, { -27239, 10, -4 }, { 8017, 10, -4 }, { -5288, 10, -4 }, { 4894, 10, -4 }, { 27306, 10, -4 }, { 41567, 10, -4 }, { 45692, 10, -4 }, { -6598, 10, -4 }, { 20577, 10, -4 }, { 54384, 10, -4 }, { 49942, 10, -4 }, { 10381, 10, -4 }, { 21877, 10, -4 }, { -27124, 10, -4 }, { -17873, 10, -4 }, { 31327, 10, -4 }, { 20534, 10, -4 }, { -13539, 10, -4 }, { -24004, 10, -4 }, { -42899, 10, -4 }, { -2955, 10, -3 }, { -39605, 10, -4 }, { -30087, 10, -4 }, { 1329, 10, -4 }, { -237, 10, -4 }, { 5339, 10, -4 }, { -14516, 10, -4 }, { 65513, 10, -4 }, { 73911, 10, -4 }, { 69954, 10, -4 }, { 17604, 10, -4 }, { 7615, 10, -4 }, { 3585, 10, -4 }, { -49256, 10, -4 }, { 3482, 10, -4 }, { -20241, 10, -4 }, { -8413, 10, -4 }, { -46504, 10, -4 }, { -26044, 10, -4 }, { 15937, 10, -4 }, { -7812, 10, -4 }, { 8315, 10, -4 } }, z { { -11241, 10, -4 }, { -10708, 10, -4 }, { -16378, 10, -4 }, { -15063, 10, -4 }, { 1806, 10, -4 }, { -7712, 10, -4 }, { 6869, 10, -4 }, { 3427, 10, -4 }, { 1553, 10, -4 }, { 39, 10, -3 }, { -3924, 10, -4 }, { -3637, 10, -4 }, { -1742, 10, -4 }, { 6705, 10, -4 }, { -335, 10, -3 }, { 4742, 10, -4 }, { 6445, 10, -4 }, { -11255, 10, -4 }, { -13128, 10, -4 }, { -334, 10, -4 }, { -7141, 10, -4 }, { -12124, 10, -4 }, { -3034, 10, -4 }, { -2092, 10, -4 }, { 2535, 10, -4 }, { 3967, 10, -4 }, { 16991, 10, -4 }, { -1385, 10, -4 }, { 7665, 10, -4 }, { 13119, 10, -4 }, { -5912, 10, -4 }, { 9035, 10, -4 }, { 17981, 10, -4 }, { 18655, 10, -4 }, { 12395, 10, -4 }, { -6636, 10, -4 }, { 2517, 10, -4 }, { 11004, 10, -4 }, { -5383, 10, -4 }, { -1356, 10, -3 }, { -13185, 10, -4 }, { -17546, 10, -4 }, { 845, 10, -3 }, { 16219, 10, -4 }, { 7086, 10, -4 }, { -399, 10, -3 }, { 1326, 10, -4 }, { 15232, 10, -4 }, { 258, 10, -3 }, { 16574, 10, -4 }, { -9099, 10, -4 }, { -20766, 10, -4 }, { -14081, 10, -4 }, { -22677, 10, -4 }, { -2982, 10, -4 }, { 9306, 10, -4 }, { 13538, 10, -4 }, { -9972, 10, -4 }, { -22632, 10, -4 }, { 9383, 10, -4 }, { 1062, 10, -4 }, { 10265, 10, -4 }, { -6792, 10, -4 }, { 26166, 10, -4 }, { 13759, 10, -4 }, { 18983, 10, -4 }, { 7287, 10, -4 }, { 20877, 10, -4 }, { -13116, 10, -4 }, { 10051, 10, -4 }, { 25484, 10, -4 }, { 26711, 10, -4 }, { 19554, 10, -4 }, { -14383, 10, -4 }, { -5607, 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 "0364A09400000003" }, { 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 { 899963, 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 { 60903, 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 { "10675989 125 18339645671555987776", "11456790 92 18041847199432704587", "12677640 9 18053950545827361545", "12857493 111 18266734693550230469", "14117953 113 18272376326050212958", "14395042 24 18195524797043250297", "14725015 67 18263075544411071786", "14784336 7 17845372318628333049", "15001296 14 18340207508806209761", "15183329 4 18343309154368447347", "15264996 151 18188205378233311210", "15400415 2 17834677471382445365", "15439362 3 18337389465168705881", "15927050 60 17981328103322609470", "16067689 134 17983601623245236225", "20580484 21 18411422783419613409", "21639891 77 17900248715651726509", "21781055 127 16558204718443328803", "24771293 8 18131344189900353291", "3680242 22 18410296891147397298", "4058900 60 17977391864912518836", "4149490 64 18336272319412989275", "469060 322 18124606283787352091", "4760202 170 18192983839120961485", "5265222 85 17616547588667374029", "563151 97 17835796778751144701", "60111433 81 17488445546589338048" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71217, 10, -2 }, { 1784, 10, -2 }, { 733, 10, -2 }, { 141, 10, -2 }, { 381, 10, -1 }, { 1006, 10, -2 }, { -2, 10, -1 }, { -364, 10, -2 }, { -331, 10, -2 }, { -1609, 10, -2 }, { -79, 10, -2 }, { -85, 10, -2 }, { -76, 10, -2 }, { -218, 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 { 1472412, 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 { 4029, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 35, 39, 7, 20, 22, 37, 23, 14, 27, 29, 33, 34, 26, 4, 30, 17, 24, 1, 13, 9, 38, 28, 31, 10, 2, 32, 11, 18, 6, 15, 16, 12, 5, 8, 21, 19, 36, 25 } } } } }, 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 { "45", "1 -0.36", "10 0.33", "12 0.36", "13 0.57", "15 0.27", "16 0.14", "17 0.36", "19 0.14", "2 -0.57", "20 0.3", "21 0.57", "22 0.28", "23 0.57", "24 -0.14", "26 -0.14", "27 0.3", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "4 -0.57", "42 0.36", "5 -0.53", "57 0.37", "6 -0.9", "60 0.37", "67 0.15", "68 0.15", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.45", "8 -0.73", "9 -0.73" } }, { 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 { 66, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 8 donor", "1 9 donor", "6 24 28 29 32 33 34 rings", "6 26 30 31 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 36 } } }