PC-Compounds ::= { { id { id cid 56171999 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 11, 13, 19, 26, 12, 15, 8, 15, 30, 9, 20, 21, 12, 16, 36, 12, 14, 27, 11, 28, 29, 13, 15, 17, 31, 32, 18, 33, 34, 35, 19, 37, 38, 22, 39, 23, 40, 24, 41, 42, 43, 44, 45, 46, 23, 47, 48, 25, 49, 26, 50, 51 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 14, below 27, 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 }, conformers { { x { { 16827, 10, -4 }, { -42571, 10, -4 }, { -11389, 10, -4 }, { 21579, 10, -4 }, { 11057, 10, -4 }, { -6167, 10, -4 }, { -23954, 10, -4 }, { 63, 10, -4 }, { -1892, 10, -4 }, { 31846, 10, -4 }, { 13119, 10, -4 }, { -12123, 10, -4 }, { 29293, 10, -4 }, { 3345, 10, -4 }, { 21054, 10, -4 }, { -3692, 10, -3 }, { 44669, 10, -4 }, { 39561, 10, -4 }, { -41398, 10, -4 }, { -20456, 10, -4 }, { -3299, 10, -4 }, { 54938, 10, -4 }, { 52384, 10, -4 }, { -44721, 10, -4 }, { -48157, 10, -4 }, { -46688, 10, -4 }, { -1964, 10, -4 }, { -4897, 10, -4 }, { -6664, 10, -4 }, { 11653, 10, -4 }, { 1588, 10, -3 }, { 18238, 10, -4 }, { 5514, 10, -4 }, { -5056, 10, -4 }, { 12119, 10, -4 }, { -23635, 10, -4 }, { -36602, 10, -4 }, { -44037, 10, -4 }, { 46883, 10, -4 }, { 38129, 10, -4 }, { -23548, 10, -4 }, { -26625, 10, -4 }, { -22638, 10, -4 }, { -8307, 10, -4 }, { -6645, 10, -4 }, { 7435, 10, -4 }, { 6493, 10, -3 }, { 60403, 10, -4 }, { -44662, 10, -4 }, { -51299, 10, -4 }, { -48095, 10, -4 } }, y { { -843, 10, -3 }, { 862, 10, -3 }, { 11065, 10, -4 }, { 24247, 10, -4 }, { 16822, 10, -4 }, { -37163, 10, -4 }, { 23513, 10, -4 }, { 26103, 10, -4 }, { -23257, 10, -4 }, { 6646, 10, -4 }, { -22198, 10, -4 }, { 192, 10, -2 }, { -5468, 10, -4 }, { 38871, 10, -4 }, { 16666, 10, -4 }, { 18766, 10, -4 }, { 9479, 10, -4 }, { -1475, 10, -3 }, { 683, 10, -3 }, { -38114, 10, -4 }, { -438, 10, -2 }, { 197, 10, -4 }, { -11917, 10, -4 }, { -606, 10, -3 }, { -12612, 10, -4 }, { -3259, 10, -4 }, { 28594, 10, -4 }, { -18161, 10, -4 }, { -17556, 10, -4 }, { 10547, 10, -4 }, { -26422, 10, -4 }, { -27737, 10, -4 }, { 36774, 10, -4 }, { 45889, 10, -4 }, { 43841, 10, -4 }, { 30264, 10, -4 }, { 16294, 10, -4 }, { 26968, 10, -4 }, { 1888, 10, -3 }, { -24156, 10, -4 }, { -48604, 10, -4 }, { -33194, 10, -4 }, { -3358, 10, -3 }, { -38913, 10, -4 }, { -54235, 10, -4 }, { -44173, 10, -4 }, { 2413, 10, -4 }, { -19106, 10, -4 }, { -1024, 10, -3 }, { -22871, 10, -4 }, { -3467, 10, -4 } }, z { { -6691, 10, -4 }, { 14031, 10, -4 }, { -18111, 10, -4 }, { 15979, 10, -4 }, { -3313, 10, -4 }, { -5145, 10, -4 }, { -3088, 10, -4 }, { -2942, 10, -4 }, { -4786, 10, -4 }, { 4378, 10, -4 }, { -695, 10, -3 }, { -8924, 10, -4 }, { -2048, 10, -4 }, { -10523, 10, -4 }, { 6331, 10, -4 }, { -7322, 10, -4 }, { 9081, 10, -4 }, { -377, 10, -3 }, { 611, 10, -4 }, { -8233, 10, -4 }, { 7595, 10, -4 }, { 736, 10, -3 }, { 934, 10, -4 }, { -2855, 10, -4 }, { 921, 10, -3 }, { 1919, 10, -3 }, { 7543, 10, -4 }, { 4469, 10, -4 }, { -12877, 10, -4 }, { -11277, 10, -4 }, { -16688, 10, -4 }, { 999, 10, -4 }, { -2106, 10, -3 }, { -10211, 10, -4 }, { -6251, 10, -4 }, { 4496, 10, -4 }, { -17987, 10, -4 }, { -5926, 10, -4 }, { 14066, 10, -4 }, { -9002, 10, -4 }, { -8921, 10, -4 }, { -638, 10, -4 }, { -17967, 10, -4 }, { 16034, 10, -4 }, { 7269, 10, -4 }, { 9674, 10, -4 }, { 10995, 10, -4 }, { -474, 10, -4 }, { -1282, 10, -3 }, { 10476, 10, -4 }, { 29898, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03591DDF00000001" }, { 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 { 587428, 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 { 45672, 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 { "10864689 126 18053387595651374606", "11014199 57 17832986426909684466", "11578080 2 16986573507325238554", "11828532 37 16591149556622958051", "12035758 1 18341886407802223440", "12104220 1 17775006757053103696", "12596602 18 16845281765971848017", "12633257 1 18271810158907160835", "13402501 40 18409168783864267099", "14866123 147 18338222826395582178", "19591789 44 18410289173090913086", "20028762 73 18201152247889054415", "21304304 249 18336266846775347191", "21796203 349 17973762252058486745", "238918 7 18412548682350315118", "3737641 26 18056207873168023742", "373842 8 17832994119802916267", "392239 28 18341613668134988002", "5282274 181 18268434714197418125", "6433294 58 17761492487241128879", "6438718 38 17916581084751364982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49665, 10, -2 }, { 1072, 10, -2 }, { 501, 10, -2 }, { 132, 10, -2 }, { 56, 10, -2 }, { 303, 10, -2 }, { -29, 10, -2 }, { 7, 10, -1 }, { -424, 10, -2 }, { -159, 10, -2 }, { 114, 10, -2 }, { -86, 10, -2 }, { -27, 10, -2 }, { 94, 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 { 1028377, 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 { 2855, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 27, 112, 92, 78, 58, 103, 81, 17, 56, 23, 69, 70, 118, 31, 3, 97, 42, 40, 16, 5, 9, 38, 120, 76, 75, 36, 10, 64, 2, 108, 94, 50, 37, 28, 66, 104, 60, 67, 73, 114, 107, 34, 26, 100, 102, 86, 79, 63, 65, 119, 87, 13, 59, 43, 96, 8, 35, 22, 99, 39, 21, 77, 111, 72, 110, 61, 71, 7, 84, 109, 20, 105, 18, 12, 53, 29, 115, 82, 91, 101, 30, 95, 24, 51, 90, 49, 46, 106, 88, 52, 44, 6, 32, 89, 55, 41, 11, 14, 19, 68, 116, 62, 48, 93, 54, 4, 98, 15, 47, 57, 33, 25, 74, 85, 45, 117, 80, 113 } } } } }, 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 -0.36", "10 0.09", "11 0.28", "12 0.57", "13 0.08", "15 0.54", "16 0.48", "17 -0.15", "18 -0.15", "19 -0.04", "2 -0.28", "20 0.27", "21 0.27", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.57", "30 0.37", "36 0.37", "39 0.15", "4 -0.57", "40 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 -0.81", "7 -0.73", "8 0.36", "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 { 11, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 7 donor", "5 2 19 24 25 26 rings", "6 10 13 17 18 22 23 rings" } } }, count { heavy-atom 26, 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 4 } } }