PC-Compounds ::= { { id { id cid 68861951 }, 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 }, element { br, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 27, 20, 28, 21, 29, 8, 10, 11, 9, 12, 38, 12, 18, 16, 18, 9, 30, 31, 32, 33, 14, 34, 35, 15, 36, 37, 13, 16, 17, 39, 40, 41, 42, 43, 44, 19, 20, 45, 22, 21, 46, 21, 23, 24, 25, 47, 26, 48, 27, 49, 27, 50, 51, 52, 53, 54, 55, 56 }, order { single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, double, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 939, 10, -4 }, { -28102, 10, -4 }, { -49509, 10, -4 }, { 48802, 10, -4 }, { 1272, 10, -3 }, { 3658, 10, -4 }, { -20017, 10, -4 }, { 35194, 10, -4 }, { 26035, 10, -4 }, { 53948, 10, -4 }, { 57575, 10, -4 }, { 1408, 10, -4 }, { -11182, 10, -4 }, { 6788, 10, -3 }, { 52423, 10, -4 }, { -2191, 10, -3 }, { -1328, 10, -3 }, { -7338, 10, -4 }, { -34666, 10, -4 }, { -26132, 10, -4 }, { -36835, 10, -4 }, { -539, 10, -3 }, { -9043, 10, -4 }, { 146, 10, -4 }, { -7156, 10, -4 }, { 2033, 10, -4 }, { -1618, 10, -4 }, { -30675, 10, -4 }, { -5991, 10, -3 }, { 34837, 10, -4 }, { 31008, 10, -4 }, { 26393, 10, -4 }, { 28848, 10, -4 }, { 47986, 10, -4 }, { 54013, 10, -4 }, { 67541, 10, -4 }, { 5876, 10, -3 }, { 11458, 10, -4 }, { 75548, 10, -4 }, { 68447, 10, -4 }, { 70539, 10, -4 }, { 43822, 10, -4 }, { 4976, 10, -3 }, { 60264, 10, -4 }, { -5086, 10, -4 }, { -42693, 10, -4 }, { -13343, 10, -4 }, { 3023, 10, -4 }, { -10048, 10, -4 }, { 6355, 10, -4 }, { -22177, 10, -4 }, { -39776, 10, -4 }, { -32096, 10, -4 }, { -69289, 10, -4 }, { -5864, 10, -3 }, { -60966, 10, -4 } }, y { { 7628, 10, -3 }, { -43378, 10, -4 }, { -26009, 10, -4 }, { -16793, 10, -4 }, { -13451, 10, -4 }, { 816, 10, -3 }, { 11313, 10, -4 }, { -21109, 10, -4 }, { -9045, 10, -4 }, { -8268, 10, -4 }, { -28352, 10, -4 }, { -5111, 10, -4 }, { -10886, 10, -4 }, { -3155, 10, -4 }, { -3735, 10, -3 }, { -1995, 10, -4 }, { -24782, 10, -4 }, { 15667, 10, -4 }, { -7402, 10, -4 }, { -29912, 10, -4 }, { -2121, 10, -3 }, { 29928, 10, -4 }, { 37204, 10, -4 }, { 36469, 10, -4 }, { 5102, 10, -3 }, { 50285, 10, -4 }, { 5756, 10, -3 }, { -49271, 10, -4 }, { -16408, 10, -4 }, { -2737, 10, -3 }, { -27047, 10, -4 }, { -2975, 10, -4 }, { -2694, 10, -4 }, { 825, 10, -4 }, { -13414, 10, -4 }, { -25132, 10, -4 }, { -34194, 10, -4 }, { -21499, 10, -4 }, { -10875, 10, -4 }, { 938, 10, -4 }, { 492, 10, -3 }, { -43356, 10, -4 }, { -31648, 10, -4 }, { -44446, 10, -4 }, { -31808, 10, -4 }, { -205, 10, -4 }, { 32273, 10, -4 }, { 30968, 10, -4 }, { 56542, 10, -4 }, { 55231, 10, -4 }, { -4772, 10, -3 }, { -45089, 10, -4 }, { -60018, 10, -4 }, { -21976, 10, -4 }, { -10715, 10, -4 }, { -9943, 10, -4 } }, z { { -942, 10, -4 }, { 255, 10, -4 }, { -322, 10, -3 }, { -2863, 10, -4 }, { 4296, 10, -4 }, { 2208, 10, -4 }, { -991, 10, -4 }, { 8, 10, -3 }, { 1692, 10, -4 }, { 7871, 10, -4 }, { -4805, 10, -4 }, { 2475, 10, -4 }, { 1086, 10, -4 }, { 462, 10, -3 }, { -15911, 10, -4 }, { -677, 10, -4 }, { 1398, 10, -4 }, { 469, 10, -4 }, { -2103, 10, -4 }, { -51, 10, -4 }, { -1803, 10, -4 }, { 137, 10, -4 }, { -11189, 10, -4 }, { 11142, 10, -4 }, { -11511, 10, -4 }, { 10821, 10, -4 }, { -505, 10, -4 }, { 12993, 10, -4 }, { -4972, 10, -4 }, { 9101, 10, -4 }, { -8123, 10, -4 }, { -7447, 10, -4 }, { 10126, 10, -4 }, { 8963, 10, -4 }, { 17561, 10, -4 }, { -7994, 10, -4 }, { 4409, 10, -4 }, { 1034, 10, -3 }, { 578, 10, -3 }, { -5526, 10, -4 }, { 1154, 10, -3 }, { -12794, 10, -4 }, { -24878, 10, -4 }, { -18792, 10, -4 }, { 2655, 10, -4 }, { -3442, 10, -4 }, { -19876, 10, -4 }, { 20072, 10, -4 }, { -20416, 10, -4 }, { 19483, 10, -4 }, { 19716, 10, -4 }, { 17407, 10, -4 }, { 11569, 10, -4 }, { -5942, 10, -4 }, { -14243, 10, -4 }, { 3808, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041ABFFF0000000A" }, { 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 { 1069837, 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 { 50922, 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 18411135848784588911", "10937287 8 17545879326708446040", "11056379 131 18266744567536924014", "11059845 2 17542755657767043906", "11062273 19 17979630470380305861", "11297010 23 17907279302817783445", "11488393 25 17758405449226942034", "12788726 201 18188765042173352298", "138480 1 15312658884162314760", "14394314 77 18410575068053422563", "14508225 48 18340475734167541223", "14790565 3 17546164099808304080", "15198563 99 18340202969173926525", "15439362 3 17905319985934404317", "15927050 60 16610263659859448580", "15961568 22 18338793550650681224", "15968369 26 17759228983789333022", "16087824 20 18265893567671413805", "17980427 26 17693370457567736085", "20238998 120 18411414037910897013", "21033650 10 18117578236439955794", "21304253 13 18412544332180680641", "21796203 349 17830490467022049330", "22956985 138 17759236684687040786", "23559900 14 18122053471549110419", "23929065 36 18194659507399371082", "24771750 20 17614005509124865133", "255183 313 17983314642030275049", "283562 15 18050281471393217245", "3103668 31 18263640659434452253", "6673363 416 18265913509531448524", "77188 2 18411419544122040341", "9981440 41 17472976203506647312" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57109, 10, -2 }, { 1137, 10, -2 }, { 1093, 10, -2 }, { 1, 10, 0 }, { 1397, 10, -2 }, { 712, 10, -2 }, { -6, 10, -2 }, { -2025, 10, -2 }, { -175, 10, -2 }, { -1512, 10, -2 }, { 17, 10, -2 }, { -8, 10, -2 }, { -39, 10, -2 }, { -179, 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 { 1198856, 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 { 3322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 38, 6, 34, 20, 8, 25, 14, 27, 3, 32, 17, 2, 21, 26, 18, 23, 7, 11, 39, 28, 36, 19, 15, 9, 4, 5, 35, 16, 1, 33, 42, 22, 12, 29, 30, 31, 37, 13, 43, 40, 41, 24 } } } } }, 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 -0.11", "10 0.27", "11 0.27", "12 0.41", "16 0.31", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.11", "28 0.28", "29 0.28", "3 -0.36", "38 0.4", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "6 -0.62", "7 -0.62", "8 0.27", "9 0.37" } }, { 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 { 9, 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 5 donor", "3 5 6 12 cation", "3 6 7 18 cation", "6 13 16 17 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 6 7 12 13 16 18 rings" } } }, count { heavy-atom 29, 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 3 } } }