PC-Compounds ::= { { id { id cid 51336174 }, 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 }, element { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 16, 20, 18, 11, 12, 13, 15, 18, 43, 6, 21, 22, 7, 23, 9, 10, 14, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 16, 37, 38, 39, 40, 41, 42, 17, 19, 44, 21, 20, 45, 46, 47, 48, 23, 24, 25, 26, 49, 27, 50, 27, 51, 52 }, order { single, single, double, single, single, single, 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, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 3, top 15, bottom 16, below 37, parity any, 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 }, conformers { { x { { -65, 10, -4 }, { 4159, 10, -4 }, { -31626, 10, -4 }, { 528, 10, -4 }, { 30684, 10, -4 }, { 34503, 10, -4 }, { 41042, 10, -4 }, { -60132, 10, -4 }, { -50383, 10, -4 }, { -54846, 10, -4 }, { -36135, 10, -4 }, { -40451, 10, -4 }, { -17819, 10, -4 }, { -74117, 10, -4 }, { -13711, 10, -4 }, { -8508, 10, -4 }, { -5629, 10, -4 }, { 8373, 10, -4 }, { 3633, 10, -4 }, { 7479, 10, -4 }, { 22973, 10, -4 }, { 34646, 10, -4 }, { 41274, 10, -4 }, { 33124, 10, -4 }, { 46836, 10, -4 }, { 38718, 10, -4 }, { 4545, 10, -3 }, { -60764, 10, -4 }, { -50483, 10, -4 }, { -53588, 10, -4 }, { -61242, 10, -4 }, { -55272, 10, -4 }, { -35719, 10, -4 }, { -29932, 10, -4 }, { -37687, 10, -4 }, { -4021, 10, -3 }, { -17238, 10, -4 }, { -81093, 10, -4 }, { -77941, 10, -4 }, { -74118, 10, -4 }, { -16978, 10, -4 }, { -1803, 10, -3 }, { 4882, 10, -4 }, { -9922, 10, -4 }, { 7303, 10, -4 }, { 14371, 10, -4 }, { 2416, 10, -3 }, { 27963, 10, -4 }, { 27886, 10, -4 }, { 52069, 10, -4 }, { 37796, 10, -4 }, { 49676, 10, -4 } }, y { { 19665, 10, -4 }, { -31001, 10, -4 }, { -815, 10, -4 }, { -18071, 10, -4 }, { -13482, 10, -4 }, { -13172, 10, -4 }, { -1773, 10, -4 }, { 5559, 10, -4 }, { 14401, 10, -4 }, { -8815, 10, -4 }, { 13165, 10, -4 }, { -9279, 10, -4 }, { -1767, 10, -4 }, { 6062, 10, -4 }, { -1652, 10, -3 }, { 6297, 10, -4 }, { 4419, 10, -4 }, { -25255, 10, -4 }, { 14081, 10, -4 }, { 22976, 10, -4 }, { -25268, 10, -4 }, { -2292, 10, -4 }, { 5082, 10, -4 }, { 194, 10, -3 }, { 17507, 10, -4 }, { 14351, 10, -4 }, { 22006, 10, -4 }, { 9371, 10, -4 }, { 11593, 10, -4 }, { 24875, 10, -4 }, { -1492, 10, -3 }, { -13304, 10, -4 }, { 17378, 10, -4 }, { 19491, 10, -4 }, { -19853, 10, -4 }, { -6261, 10, -4 }, { 2411, 10, -4 }, { -73, 10, -4 }, { 16323, 10, -4 }, { 2363, 10, -4 }, { -2228, 10, -3 }, { -21124, 10, -4 }, { -13938, 10, -4 }, { -3495, 10, -4 }, { 14476, 10, -4 }, { 31249, 10, -4 }, { -25241, 10, -4 }, { -34153, 10, -4 }, { -3966, 10, -4 }, { 23519, 10, -4 }, { 18118, 10, -4 }, { 31612, 10, -4 } }, z { { 3643, 10, -4 }, { -10278, 10, -4 }, { 1215, 10, -4 }, { 8683, 10, -4 }, { -1491, 10, -4 }, { -14366, 10, -4 }, { -16326, 10, -4 }, { 3709, 10, -4 }, { -4143, 10, -4 }, { 419, 10, -3 }, { 1295, 10, -4 }, { 9356, 10, -4 }, { 5954, 10, -4 }, { -2382, 10, -4 }, { 7221, 10, -4 }, { -2932, 10, -4 }, { -16273, 10, -4 }, { -272, 10, -4 }, { -21159, 10, -4 }, { -11368, 10, -4 }, { 3839, 10, -4 }, { 5248, 10, -4 }, { -4467, 10, -4 }, { 18435, 10, -4 }, { -1098, 10, -4 }, { 21668, 10, -4 }, { 12099, 10, -4 }, { 13989, 10, -4 }, { -14759, 10, -4 }, { -3601, 10, -4 }, { 10678, 10, -4 }, { -5824, 10, -4 }, { 11428, 10, -4 }, { -5137, 10, -4 }, { 8839, 10, -4 }, { 1991, 10, -3 }, { 1613, 10, -3 }, { 3415, 10, -4 }, { -2469, 10, -4 }, { -12691, 10, -4 }, { -1522, 10, -4 }, { 16175, 10, -4 }, { 16879, 10, -4 }, { -22285, 10, -4 }, { -31331, 10, -4 }, { -12307, 10, -4 }, { 14712, 10, -4 }, { -175, 10, -4 }, { 25858, 10, -4 }, { -8459, 10, -4 }, { 31826, 10, -4 }, { 14933, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030F53EE00000001" }, { 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 { 392748, 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 { 35627, 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 18412546531394073932", "10498660 4 18411144657888789026", "11112241 14 17702089477238286832", "12011746 2 18339374010673799254", "12107698 1 17131839725082431696", "12422481 6 17822561725332808781", "12596602 18 17560802156466092451", "12633257 1 16805602620102040042", "13533116 47 18059860532373383337", "13583140 156 17488175079492148665", "14170010 4 18261114054833319717", "14528608 73 18272651238453648419", "15183329 4 17530967982378411357", "15664445 248 17822021917001087700", "1601671 61 18259989279263533139", "17349148 13 18187089455641076413", "1813 80 16805323284235548381", "1979834 28 18408040697476231395", "21033648 29 18271523207873535160", "21285901 2 17749391404216096965", "21304253 335 18335990791994142487", "23559900 14 18336837407120199180", "34797466 226 17846501418122170055", "350125 39 18262798459239161930", "3680242 22 17530964653187692563", "4093350 32 17561089073134841989", "4340502 62 18343297089462713880", "445580 13 18343866597962908889", "460360 51 17024293138110227941", "57527306 92 16950861271086941966", "59755656 215 18260547810524002885", "6442390 28 18340768230051964714", "70251023 43 17701549406886893742", "8509985 295 16660365883110999359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52872, 10, -2 }, { 1317, 10, -2 }, { 279, 10, -2 }, { 161, 10, -2 }, { 1813, 10, -2 }, { 128, 10, -2 }, { -13, 10, -2 }, { -44, 10, -1 }, { 246, 10, -2 }, { -183, 10, -2 }, { -23, 10, -2 }, { -186, 10, -2 }, { -42, 10, -2 }, { 129, 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 { 1111771, 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 { 2996, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 30, 14, 17, 61, 63, 34, 32, 43, 12, 76, 54, 48, 50, 71, 20, 62, 53, 52, 4, 24, 38, 56, 35, 7, 18, 70, 40, 57, 60, 42, 55, 36, 29, 27, 25, 66, 47, 2, 23, 15, 9, 51, 74, 19, 73, 28, 64, 72, 65, 5, 49, 59, 67, 11, 68, 16, 45, 69, 75, 8, 26, 10, 37, 39, 58, 77, 44, 41, 31, 6, 3, 21, 46, 22, 13 } } } } }, 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 { "31", "1 -0.08", "11 0.27", "12 0.27", "13 0.45", "15 0.3", "16 -0.14", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.11", "21 0.32", "22 -0.15", "23 0.23", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.73", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 0.31", "50 0.15", "51 0.15", "52 0.15", "6 -0.42", "7 -0.23" } }, { 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 { 82, 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 2 acceptor", "1 3 cation", "1 4 donor", "5 1 16 17 19 20 rings", "5 5 6 7 22 23 rings", "6 22 23 24 25 26 27 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }