PC-Compounds ::= { { id { id cid 51524824 }, 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 { s, o, o, o, o, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 16, 22, 9, 17, 23, 25, 25, 12, 13, 21, 14, 15, 23, 22, 23, 51, 10, 19, 20, 11, 31, 32, 16, 18, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 17, 41, 42, 22, 25, 43, 44, 45, 46, 47, 48, 24, 49, 50, 26, 27, 28, 52, 29, 53, 30, 54, 30, 55, 56 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { -26764, 10, -4 }, { -66189, 10, -4 }, { -563, 10, -4 }, { -21161, 10, -4 }, { -4305, 10, -3 }, { 39671, 10, -4 }, { 14131, 10, -4 }, { -9028, 10, -4 }, { -67546, 10, -4 }, { -58558, 10, -4 }, { -4501, 10, -3 }, { 35661, 10, -4 }, { 27916, 10, -4 }, { 25681, 10, -4 }, { 17464, 10, -4 }, { -42834, 10, -4 }, { -53149, 10, -4 }, { -33173, 10, -4 }, { -82256, 10, -4 }, { -64514, 10, -4 }, { 49661, 10, -4 }, { -22486, 10, -4 }, { 1222, 10, -4 }, { 63443, 10, -4 }, { -32393, 10, -4 }, { 71781, 10, -4 }, { 67872, 10, -4 }, { 84551, 10, -4 }, { 8064, 10, -3 }, { 8898, 10, -3 }, { -58072, 10, -4 }, { -62989, 10, -4 }, { 44192, 10, -4 }, { 3121, 10, -3 }, { 23365, 10, -4 }, { 30857, 10, -4 }, { 2248, 10, -3 }, { 304, 10, -2 }, { 21266, 10, -4 }, { 8703, 10, -4 }, { -5316, 10, -3 }, { -51465, 10, -4 }, { -85031, 10, -4 }, { -84296, 10, -4 }, { -88881, 10, -4 }, { -6689, 10, -3 }, { -53985, 10, -4 }, { -70341, 10, -4 }, { 4699, 10, -3 }, { 5018, 10, -3 }, { -6947, 10, -4 }, { 68448, 10, -4 }, { 61578, 10, -4 }, { 91044, 10, -4 }, { 84105, 10, -4 }, { 98924, 10, -4 } }, y { { -16303, 10, -4 }, { -16711, 10, -4 }, { -16944, 10, -4 }, { 28852, 10, -4 }, { 30015, 10, -4 }, { 4028, 10, -4 }, { -1283, 10, -4 }, { 3215, 10, -4 }, { -4423, 10, -4 }, { 6549, 10, -4 }, { 1161, 10, -4 }, { -9748, 10, -4 }, { 11946, 10, -4 }, { -9899, 10, -4 }, { 12228, 10, -4 }, { -12428, 10, -4 }, { -2279, 10, -3 }, { 8545, 10, -4 }, { -273, 10, -4 }, { -6586, 10, -4 }, { 4166, 10, -4 }, { 27, 10, -3 }, { -5877, 10, -4 }, { 1007, 10, -4 }, { 23826, 10, -4 }, { 11297, 10, -4 }, { -12213, 10, -4 }, { 8368, 10, -4 }, { -15143, 10, -4 }, { -4852, 10, -4 }, { 14991, 10, -4 }, { 10098, 10, -4 }, { -15788, 10, -4 }, { -14629, 10, -4 }, { 7868, 10, -4 }, { 22293, 10, -4 }, { -20192, 10, -4 }, { -6212, 10, -4 }, { 17769, 10, -4 }, { 17547, 10, -4 }, { -30554, 10, -4 }, { -27618, 10, -4 }, { 804, 10, -4 }, { 9195, 10, -4 }, { -796, 10, -3 }, { 2345, 10, -4 }, { -8988, 10, -4 }, { -1499, 10, -3 }, { -2592, 10, -4 }, { 14139, 10, -4 }, { 13135, 10, -4 }, { 21638, 10, -4 }, { -20335, 10, -4 }, { 16379, 10, -4 }, { -25432, 10, -4 }, { -7133, 10, -4 } }, z { { 5436, 10, -4 }, { -128, 10, -3 }, { 17463, 10, -4 }, { 6506, 10, -4 }, { 1089, 10, -4 }, { -3228, 10, -4 }, { 8851, 10, -4 }, { 9684, 10, -4 }, { -8757, 10, -4 }, { -249, 10, -3 }, { 743, 10, -4 }, { -98, 10, -4 }, { -7059, 10, -4 }, { 11451, 10, -4 }, { 4126, 10, -4 }, { 1455, 10, -4 }, { -1354, 10, -4 }, { 3632, 10, -4 }, { -7354, 10, -4 }, { -2367, 10, -3 }, { -13908, 10, -4 }, { 6364, 10, -4 }, { 12314, 10, -4 }, { -8735, 10, -4 }, { 3752, 10, -4 }, { -4362, 10, -4 }, { -8318, 10, -4 }, { 43, 10, -3 }, { -3528, 10, -4 }, { 845, 10, -4 }, { -9437, 10, -4 }, { 6907, 10, -4 }, { 3102, 10, -4 }, { -8871, 10, -4 }, { -16186, 10, -4 }, { -9202, 10, -4 }, { 13368, 10, -4 }, { 20645, 10, -4 }, { 12793, 10, -4 }, { 387, 10, -4 }, { 6363, 10, -4 }, { -11035, 10, -4 }, { 3196, 10, -4 }, { -12463, 10, -4 }, { -115, 10, -2 }, { -29549, 10, -4 }, { -25455, 10, -4 }, { -27611, 10, -4 }, { -22151, 10, -4 }, { -18503, 10, -4 }, { 9849, 10, -4 }, { -461, 10, -3 }, { -11852, 10, -4 }, { 3839, 10, -4 }, { -3241, 10, -4 }, { 4567, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031234D800000001" }, { 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 { 83202, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61019, 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 { "10 15 9727637206463798135", "10299344 5 11312056548276643306", "10554248 39 17240494602643388078", "106641 1 11887953255167651814", "10670039 82 18335417950620606273", "10674148 151 17917714591873093531", "11135926 11 18041001717861411947", "11181472 205 13912597213961007118", "11315181 36 18113905978375119097", "11719270 70 18273216387989917014", "12082328 90 18201438043122264356", "12107698 1 18272090512977113212", "12643181 29 17775283902439581343", "12741549 16 16343985806371083057", "13540713 5 18046620110694477153", "13673619 4 16989124262120598729", "13685833 64 15267345123895381722", "14118638 360 18336826394697679082", "14251764 18 11095883769904198850", "14931854 50 18261385638009802277", "15142383 8 14996002151957603236", "15183329 4 17603588522043021010", "15301273 46 9439412324166056330", "15419008 47 17775562040231945824", "15461852 350 18343029883142580364", "1577012 14 18187363169010691785", "18603816 31 16200140033225102207", "18681886 176 18412821413094702416", "20105231 36 18265055903231315667", "2026 5 17631741456932434878", "21033648 29 12613325338519137452", "21150785 3 18060137643974492638", "21315763 28 18412547592324660708", "21792961 116 18187366554531721291", "22122407 14 14851614279853909301", "22224240 67 12175625075196412724", "23559900 14 18339077223938770489", "2838139 119 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version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1232705, 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 { 3274, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 30, 22, 27, 35, 47, 31, 15, 21, 44, 38, 20, 41, 18, 24, 25, 42, 43, 16, 26, 40, 45, 51, 28, 33, 3, 19, 23, 50, 37, 17, 32, 36, 29, 4, 14, 39, 6, 12, 9, 48, 10, 7, 46, 5, 49, 11, 13, 8, 2 } } } } }, 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 { "34", "1 -0.08", "10 0.18", "11 -0.18", "12 0.27", "13 0.27", "14 0.3", "15 0.3", "16 -0.14", "17 0.46", "18 -0.23", "2 -0.56", "21 0.41", "22 0.1", "23 0.69", "24 -0.14", "25 1.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.9", "5 -0.9", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.81", "7 -0.66", "8 -0.49", "9 0.28" } }, { 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 { 8, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "3 4 5 25 anion", "3 9 19 20 hydrophobe", "5 1 11 16 18 22 rings", "6 2 9 10 11 16 17 rings", "6 24 26 27 28 29 30 rings", "6 6 7 12 13 14 15 rings" } } }, count { heavy-atom 30, 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 4 } } }