PC-Compounds ::= { { id { id cid 52062162 }, 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 }, element { cl, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 13, 15, 7, 8, 11, 9, 10, 12, 6, 13, 15, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 13, 31, 32, 14, 33, 34, 16, 35, 17, 36, 37, 18, 19, 20, 38, 21, 39, 22, 40, 22, 41 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 69603, 10, -4 }, { 11557, 10, -4 }, { -19411, 10, -4 }, { -45655, 10, -4 }, { 5506, 10, -4 }, { 17964, 10, -4 }, { -26642, 10, -4 }, { -28855, 10, -4 }, { -36203, 10, -4 }, { -38426, 10, -4 }, { -10317, 10, -4 }, { -54765, 10, -4 }, { 216, 10, -3 }, { -65456, 10, -4 }, { 21098, 10, -4 }, { -67244, 10, -4 }, { 32799, 10, -4 }, { 43109, 10, -4 }, { 33873, 10, -4 }, { 54489, 10, -4 }, { 45254, 10, -4 }, { 55561, 10, -4 }, { -32312, 10, -4 }, { -19615, 10, -4 }, { -23376, 10, -4 }, { -34608, 10, -4 }, { -41555, 10, -4 }, { -30394, 10, -4 }, { -32814, 10, -4 }, { -45542, 10, -4 }, { -15177, 10, -4 }, { -6995, 10, -4 }, { -49333, 10, -4 }, { -60024, 10, -4 }, { -72167, 10, -4 }, { -75202, 10, -4 }, { -6085, 10, -3 }, { 42487, 10, -4 }, { 26055, 10, -4 }, { 62445, 10, -4 }, { 45958, 10, -4 } }, y { { 23873, 10, -4 }, { -8405, 10, -4 }, { -7235, 10, -4 }, { 4237, 10, -4 }, { -23815, 10, -4 }, { -1901, 10, -3 }, { -8896, 10, -4 }, { -5818, 10, -4 }, { 2838, 10, -4 }, { 5907, 10, -4 }, { -18446, 10, -4 }, { 15433, 10, -4 }, { -17346, 10, -4 }, { 11913, 10, -4 }, { -10043, 10, -4 }, { 18234, 10, -4 }, { -186, 10, -3 }, { -2848, 10, -4 }, { 7084, 10, -4 }, { 5109, 10, -4 }, { 15041, 10, -4 }, { 14054, 10, -4 }, { -18306, 10, -4 }, { -9253, 10, -4 }, { -3887, 10, -4 }, { -15064, 10, -4 }, { 896, 10, -4 }, { 12056, 10, -4 }, { 1535, 10, -3 }, { 626, 10, -3 }, { -28119, 10, -4 }, { -18546, 10, -4 }, { 24519, 10, -4 }, { 17904, 10, -4 }, { 3748, 10, -4 }, { 15217, 10, -4 }, { 2645, 10, -3 }, { -9751, 10, -4 }, { 8138, 10, -4 }, { 4235, 10, -4 }, { 21969, 10, -4 } }, z { { -2044, 10, -4 }, { -605, 10, -3 }, { -7985, 10, -4 }, { -4058, 10, -4 }, { 8995, 10, -4 }, { 12577, 10, -4 }, { 4683, 10, -4 }, { -19133, 10, -4 }, { 7086, 10, -4 }, { -16726, 10, -4 }, { -10279, 10, -4 }, { -1765, 10, -4 }, { -1924, 10, -4 }, { 8115, 10, -4 }, { 3517, 10, -4 }, { 1977, 10, -3 }, { 2175, 10, -4 }, { 11519, 10, -4 }, { -8475, 10, -4 }, { 10215, 10, -4 }, { -9779, 10, -4 }, { -434, 10, -4 }, { 4772, 10, -4 }, { 13091, 10, -4 }, { -28438, 10, -4 }, { -20578, 10, -4 }, { 16454, 10, -4 }, { 85, 10, -2 }, { -16807, 10, -4 }, { -25065, 10, -4 }, { -8482, 10, -4 }, { -20748, 10, -4 }, { 1153, 10, -4 }, { -11086, 10, -4 }, { 5561, 10, -4 }, { 26492, 10, -4 }, { 22802, 10, -4 }, { 19898, 10, -4 }, { -15954, 10, -4 }, { 17571, 10, -4 }, { -18127, 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 "031A67D200000001" }, { 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 { 377501, 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 { 30449, 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 17385724698928880981", "10319926 262 15502651547083750255", "10753850 27 9151172039166096365", "11135609 201 18409164433152236153", "12390115 104 18335424611782761438", "12555020 224 11095877177578020069", "12596602 18 13190342369995426365", "12633257 1 15791739627998595349", "12760667 363 9367348141658787311", "12892183 10 15936959743793390791", "12895836 83 17561080311327581789", "12895837 130 18059012920356472124", "12954195 1 12031517545443306979", "13583140 156 14635687827189700654", "13885169 86 18336270140461674044", "13955234 65 18116433626738064299", "1420 369 7853576824461860748", "14341114 176 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label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 894606, 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 { 2458, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 6, 29, 73, 24, 44, 66, 53, 74, 16, 27, 39, 42, 37, 63, 46, 26, 4, 68, 50, 69, 43, 60, 78, 31, 58, 13, 54, 71, 21, 77, 59, 47, 56, 62, 2, 45, 28, 52, 65, 49, 9, 22, 75, 36, 32, 55, 40, 76, 61, 38, 64, 51, 34, 41, 48, 70, 8, 7, 3, 72, 25, 23, 67, 33, 79, 11, 30, 10, 57, 15, 14, 20, 12, 18, 35, 5, 19 } } } } }, 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 { "29", "1 -0.18", "10 0.27", "11 0.45", "12 0.41", "13 0.3", "14 -0.29", "15 0.43", "16 -0.3", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.18", "3 -0.81", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "5 -0.34", "6 -0.34", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 62, 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 { "6", "1 16 hydrophobe", "1 3 cation", "1 4 cation", "5 2 5 6 13 15 rings", "6 17 18 19 20 21 22 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 22, 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 1 } } }