PC-Compounds ::= { { id { id cid 45868702 }, 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 }, element { s, o, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 16, 19, 18, 27, 15, 18, 7, 15, 30, 16, 21, 8, 11, 9, 13, 10, 28, 12, 18, 12, 29, 31, 32, 33, 34, 15, 16, 17, 20, 35, 22, 23, 21, 36, 37, 24, 38, 25, 39, 26, 40, 26, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -33574, 10, -4 }, { 55115, 10, -4 }, { -11094, 10, -4 }, { 59374, 10, -4 }, { -4654, 10, -4 }, { -5072, 10, -3 }, { 9235, 10, -4 }, { 16872, 10, -4 }, { 30727, 10, -4 }, { 36947, 10, -4 }, { 15454, 10, -4 }, { 29309, 10, -4 }, { 1047, 10, -3 }, { -28021, 10, -4 }, { -13727, 10, -4 }, { -37698, 10, -4 }, { -31962, 10, -4 }, { 51391, 10, -4 }, { -21569, 10, -4 }, { -45271, 10, -4 }, { -54177, 10, -4 }, { -25171, 10, -4 }, { -8588, 10, -4 }, { -15793, 10, -4 }, { 791, 10, -4 }, { -2811, 10, -4 }, { 69144, 10, -4 }, { 36685, 10, -4 }, { 10319, 10, -4 }, { -8687, 10, -4 }, { 33902, 10, -4 }, { 5215, 10, -4 }, { 3435, 10, -4 }, { 17864, 10, -4 }, { -24805, 10, -4 }, { -48572, 10, -4 }, { -64669, 10, -4 }, { -35243, 10, -4 }, { -5593, 10, -4 }, { -18596, 10, -4 }, { 10904, 10, -4 }, { 4497, 10, -4 }, { 7429, 10, -3 }, { 73278, 10, -4 }, { 70494, 10, -4 } }, y { { -12675, 10, -4 }, { -2789, 10, -4 }, { 9208, 10, -4 }, { 9095, 10, -4 }, { 10112, 10, -4 }, { 3344, 10, -4 }, { 8704, 10, -4 }, { 8411, 10, -4 }, { 7004, 10, -4 }, { 5891, 10, -4 }, { 7588, 10, -4 }, { 6181, 10, -4 }, { 9582, 10, -4 }, { 11658, 10, -4 }, { 10281, 10, -4 }, { 2217, 10, -4 }, { 22982, 10, -4 }, { 4423, 10, -4 }, { -20088, 10, -4 }, { 245, 10, -2 }, { 14486, 10, -4 }, { -23471, 10, -4 }, { -22497, 10, -4 }, { -29262, 10, -4 }, { -2829, 10, -3 }, { -31672, 10, -4 }, { -4923, 10, -4 }, { 6743, 10, -4 }, { 78, 10, -2 }, { 10917, 10, -4 }, { 5467, 10, -4 }, { 19143, 10, -4 }, { 135, 10, -3 }, { 9154, 10, -4 }, { 30733, 10, -4 }, { 33248, 10, -4 }, { 15193, 10, -4 }, { -2173, 10, -3 }, { -19954, 10, -4 }, { -31897, 10, -4 }, { -3015, 10, -3 }, { -36168, 10, -4 }, { 466, 10, -3 }, { -10528, 10, -4 }, { -10786, 10, -4 } }, z { { -16007, 10, -4 }, { -11034, 10, -4 }, { -19713, 10, -4 }, { 8216, 10, -4 }, { 2879, 10, -4 }, { -3533, 10, -4 }, { 2318, 10, -4 }, { 13986, 10, -4 }, { 1322, 10, -3 }, { 784, 10, -4 }, { -10119, 10, -4 }, { -10886, 10, -4 }, { 27438, 10, -4 }, { -3946, 10, -4 }, { -7783, 10, -4 }, { -6987, 10, -4 }, { 3095, 10, -4 }, { -17, 10, -4 }, { -5065, 10, -4 }, { 6825, 10, -4 }, { 3301, 10, -4 }, { 7979, 10, -4 }, { -9562, 10, -4 }, { 16527, 10, -4 }, { -1016, 10, -4 }, { 12029, 10, -4 }, { -1293, 10, -3 }, { 22315, 10, -4 }, { -19619, 10, -4 }, { 12175, 10, -4 }, { -20712, 10, -4 }, { 28387, 10, -4 }, { 2908, 10, -3 }, { 35511, 10, -4 }, { 571, 10, -3 }, { 12308, 10, -4 }, { 5972, 10, -4 }, { 11686, 10, -4 }, { -19699, 10, -4 }, { 26683, 10, -4 }, { -4512, 10, -4 }, { 18687, 10, -4 }, { -14099, 10, -4 }, { -4493, 10, -4 }, { -22057, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BBE69E00000001" }, { 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 { 885899, 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 { 35522, 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 { "10165383 225 18339085882729949909", "10369192 42 13840277991895479202", "107951 10 18260554406850542722", "11036077 3 18335988584280855247", "12156800 1 16011892612330620723", "12166972 35 13829833747532247729", "12236239 1 17748824120287648316", "12293681 4 17418098710696744385", "12788726 201 17773600421124498080", "13135754 10 17823434853508547859", "133893 2 17685459119719572767", "13726171 33 17829085261080876980", "14251740 79 18271813410339757538", "14251757 17 17274823532540644593", "14713325 29 18187938329693597643", "14840074 17 17312824870262104860", "15209289 33 18341604932577735301", "15537594 2 17022900160078019064", "16752209 62 18117538829529244675", "18608769 82 18341897437436968723", "18769570 83 10952056658618115335", "20681677 155 18408882940774240040", "20691752 17 17895757279946829207", "21279426 13 18202286858062932414", "21304303 282 14763529044968565939", "23419403 2 17549032867949168451", "23559900 14 18130778014442303840", "249057 3 18335426772926654756", "3383291 50 18264203776332779443", "3411729 13 18194968427380658841", "4015057 19 17845358007127889608", "404807 14 15690154374588655302", "4073 2 18410294757524083960", "4340502 62 18340213990138894621", "469060 322 12469204673615888665", "4921388 177 18261111923827894938", "5265222 85 18341341097390275988", "59755656 215 18201432550439192333", "59755656 520 18342454816463989941", "7226269 152 18059580161198279160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53193, 10, -2 }, { 119, 10, -1 }, { 314, 10, -2 }, { 178, 10, -2 }, { 1495, 10, -2 }, { 264, 10, -2 }, { -57, 10, -2 }, { -493, 10, -2 }, { 286, 10, -2 }, { -358, 10, -2 }, { -107, 10, -2 }, { 58, 10, -2 }, { 17, 10, -2 }, { 35, 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 { 1139083, 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 { 2955, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 143, 162, 16, 59, 46, 35, 38, 69, 137, 171, 17, 122, 107, 43, 167, 123, 114, 37, 18, 113, 98, 20, 49, 97, 47, 151, 148, 81, 120, 29, 172, 31, 11, 127, 99, 146, 21, 132, 133, 134, 110, 109, 142, 41, 116, 173, 32, 33, 124, 19, 141, 154, 170, 55, 78, 86, 30, 48, 62, 27, 161, 147, 22, 66, 61, 3, 100, 156, 103, 39, 144, 164, 105, 136, 60, 92, 160, 135, 77, 129, 90, 128, 57, 163, 112, 149, 125, 145, 72, 52, 138, 152, 2, 83, 155, 73, 70, 67, 96, 58, 102, 7, 45, 25, 82, 71, 10, 169, 15, 108, 63, 118, 157, 64, 153, 131, 28, 158, 106, 6, 14, 34, 50, 119, 42, 126, 44, 23, 40, 104, 75, 166, 53, 121, 24, 117, 130, 165, 8, 68, 54, 94, 89, 65, 95, 13, 76, 93, 87, 101, 79, 140, 36, 150, 84, 12, 80, 139, 159, 168, 115, 74, 56, 4, 51, 91, 9, 88, 85, 111, 26, 5 } } } } }, 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 { "39", "1 -0.2", "10 0.09", "11 -0.15", "12 -0.15", "13 0.14", "14 0.09", "15 0.54", "16 0.41", "17 -0.15", "18 0.63", "19 0.1", "2 -0.43", "20 -0.15", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 -0.62", "7 0.12", "8 -0.14", "9 -0.15" } }, { 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 { 7, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 19 22 23 24 25 26 rings", "6 6 14 16 17 20 21 rings", "6 7 8 9 10 11 12 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 4 } } }