PC-Compounds ::= { { id { id cid 60408079 }, 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 { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 20, 21, 18, 22, 19, 23, 12, 8, 10, 11, 9, 12, 30, 8, 9, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 35, 36, 14, 15, 16, 17, 17, 39, 19, 37, 18, 38, 40, 20, 20, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 12, lbottom 39, right 17, rtop 40, rbottom 13, parity opposite, type planar } }, 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 { { -56961, 10, -4 }, { -50507, 10, -4 }, { -36859, 10, -4 }, { 23427, 10, -4 }, { 7395, 10, -3 }, { 2939, 10, -3 }, { 51653, 10, -4 }, { 66635, 10, -4 }, { 43417, 10, -4 }, { 88224, 10, -4 }, { 71929, 10, -4 }, { 20498, 10, -4 }, { -17337, 10, -4 }, { 659, 10, -3 }, { -20549, 10, -4 }, { -27434, 10, -4 }, { -3278, 10, -4 }, { -40743, 10, -4 }, { -33857, 10, -4 }, { -43954, 10, -4 }, { -61964, 10, -4 }, { -56322, 10, -4 }, { -25947, 10, -4 }, { 47464, 10, -4 }, { 50188, 10, -4 }, { 68291, 10, -4 }, { 7026, 10, -3 }, { 46728, 10, -4 }, { 44806, 10, -4 }, { 26013, 10, -4 }, { 89855, 10, -4 }, { 92673, 10, -4 }, { 93679, 10, -4 }, { 61457, 10, -4 }, { 77562, 10, -4 }, { 75199, 10, -4 }, { -125, 10, -2 }, { -25041, 10, -4 }, { 4989, 10, -4 }, { -1201, 10, -4 }, { -72424, 10, -4 }, { -56335, 10, -4 }, { -61473, 10, -4 }, { -61064, 10, -4 }, { -48739, 10, -4 }, { -63971, 10, -4 }, { -19166, 10, -4 }, { -20746, 10, -4 }, { -30179, 10, -4 } }, y { { -72, 10, -2 }, { 19492, 10, -4 }, { -25637, 10, -4 }, { 18599, 10, -4 }, { -5616, 10, -4 }, { -551, 10, -4 }, { -3271, 10, -4 }, { -207, 10, -4 }, { 2268, 10, -4 }, { -6688, 10, -4 }, { 2727, 10, -4 }, { 7916, 10, -4 }, { 5116, 10, -4 }, { 2551, 10, -4 }, { -8335, 10, -4 }, { 1443, 10, -3 }, { 9488, 10, -4 }, { 10295, 10, -4 }, { -12472, 10, -4 }, { -3156, 10, -4 }, { -11092, 10, -4 }, { 25841, 10, -4 }, { -345, 10, -2 }, { 786, 10, -4 }, { -14143, 10, -4 }, { 1059, 10, -3 }, { -484, 10, -3 }, { -2197, 10, -4 }, { 13112, 10, -4 }, { -9263, 10, -4 }, { -1342, 10, -3 }, { 3042, 10, -4 }, { -10996, 10, -4 }, { 2841, 10, -4 }, { -1323, 10, -4 }, { 13069, 10, -4 }, { -15398, 10, -4 }, { 24946, 10, -4 }, { -689, 10, -3 }, { 19063, 10, -4 }, { -14053, 10, -4 }, { -19626, 10, -4 }, { -2728, 10, -4 }, { 18452, 10, -4 }, { 31456, 10, -4 }, { 32821, 10, -4 }, { -35006, 10, -4 }, { -32076, 10, -4 }, { -44521, 10, -4 } }, z { { -1985, 10, -4 }, { -56, 10, -2 }, { 2798, 10, -4 }, { 958, 10, -4 }, { -8079, 10, -4 }, { 12724, 10, -4 }, { 247, 10, -3 }, { 3312, 10, -4 }, { 1408, 10, -3 }, { -5003, 10, -4 }, { -19939, 10, -4 }, { 6226, 10, -4 }, { -221, 10, -4 }, { 6278, 10, -4 }, { 1601, 10, -4 }, { -2638, 10, -4 }, { 417, 10, -4 }, { -3233, 10, -4 }, { 1007, 10, -4 }, { -1409, 10, -4 }, { -14757, 10, -4 }, { 5774, 10, -4 }, { 5219, 10, -4 }, { -6813, 10, -4 }, { 1941, 10, -4 }, { 4418, 10, -4 }, { 12587, 10, -4 }, { 23516, 10, -4 }, { 14817, 10, -4 }, { 1671, 10, -3 }, { 3488, 10, -4 }, { -2616, 10, -4 }, { -13474, 10, -4 }, { -231, 10, -2 }, { -28428, 10, -4 }, { -18352, 10, -4 }, { 3167, 10, -4 }, { -4067, 10, -4 }, { 11352, 10, -4 }, { -4302, 10, -4 }, { -13579, 10, -4 }, { -18666, 10, -4 }, { -218, 10, -2 }, { 1231, 10, -3 }, { 11323, 10, -4 }, { 2262, 10, -4 }, { -3369, 10, -4 }, { 14551, 10, -4 }, { 6484, 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 "0399C10F0000000B" }, { 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 { 824239, 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 { 35531, 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 { "10299344 5 18114181913392377864", "10638233 991 17095244726762028084", "11315181 36 18040716987167517777", "11524674 6 17561359591091260270", "13288520 33 18412821404821336881", "13533116 47 14692569915160763234", "13668630 136 17203609298376041494", "13685833 64 17203610385456174832", "13885169 127 18130506353592354720", "13914758 101 15123513558032036665", "15042514 8 18191301796847411819", "15183329 4 18040151821211379948", "15352257 5 18272934912780954822", "15510794 2 17917707994956339482", "1768 4 14346095135141342804", "18927931 339 18410008879815829599", "21150785 3 16660644072179265802", "21267235 1 18335702780193219339", "21623969 137 17060063644950135894", "21781055 127 18057628528623589489", "220451 1 18040431067078952392", "2297311 6 18413387635417927848", "2303208 19 17989208183511290074", "23035841 295 18408321069358360786", "23081809 10 17822563928772416224", "23402539 116 18268976727139943447", "23522609 53 17895489016189761852", "23559900 14 18266450095688606033", "3004659 81 18334290985851992216", "335352 9 18335976511597492789", "4073 2 18260829354151567130", "4214541 1 18409158927078184545", "4325135 7 17748544836587985150", "5265222 85 18337396053706598970", "559249 180 18413101745536154929", "58902169 19 17603310367329394262", "59755656 215 18341892978981301654", "636775 8 18041286564388021675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43989, 10, -2 }, { 2241, 10, -2 }, { 239, 10, -2 }, { 116, 10, -2 }, { 4388, 10, -2 }, { 12, 10, -1 }, { 3, 10, -1 }, { 183, 10, -2 }, { 796, 10, -2 }, { -536, 10, -2 }, { -36, 10, -2 }, { 14, 10, -1 }, { 4, 10, -2 }, { -3, 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 { 883167, 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 { 2612, 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 { 11, 53, 72, 29, 64, 51, 43, 73, 66, 13, 20, 28, 40, 74, 63, 30, 50, 4, 54, 49, 77, 31, 24, 81, 59, 34, 41, 47, 70, 82, 6, 27, 12, 69, 58, 25, 3, 42, 60, 48, 61, 79, 80, 76, 56, 67, 45, 55, 65, 38, 15, 57, 62, 33, 52, 17, 46, 78, 1, 39, 71, 68, 16, 83, 19, 18, 75, 2, 35, 22, 10, 7, 44, 14, 26, 23, 32, 21, 9, 36, 5, 37, 8 } } } } }, 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 { "27", "1 -0.36", "10 0.27", "11 0.27", "12 0.62", "13 0.03", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.18", "18 0.08", "19 0.08", "2 -0.36", "20 0.08", "21 0.28", "22 0.28", "23 0.28", "3 -0.36", "30 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.81", "6 -0.73", "8 0.27", "9 0.3" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 13 15 16 18 19 20 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }