PC-Compounds ::= { { id { id cid 50904120 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, s, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37 }, aid2 { 3, 4, 9, 18, 18, 21, 17, 27, 33, 28, 33, 36, 15, 16, 17, 19, 47, 32, 36, 61, 13, 14, 17, 38, 15, 39, 40, 16, 41, 42, 43, 44, 45, 46, 20, 22, 48, 49, 23, 50, 23, 24, 25, 26, 51, 30, 31, 27, 52, 29, 53, 28, 29, 54, 32, 55, 34, 56, 35, 57, 58, 35, 59, 60, 37, 62, 63, 64 }, order { double, double, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -31723, 10, -4 }, { -2695, 10, -4 }, { -27218, 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1941, 10, -3 }, { 24817, 10, -4 }, { 32975, 10, -4 }, { 37755, 10, -4 }, { 49241, 10, -4 }, { 58929, 10, -4 }, { 38371, 10, -4 }, { 55093, 10, -4 }, { 56422, 10, -4 }, { 7101, 10, -3 } }, y { { 32319, 10, -4 }, { 28485, 10, -4 }, { 36759, 10, -4 }, { 40791, 10, -4 }, { -16616, 10, -4 }, { -27937, 10, -4 }, { -24479, 10, -4 }, { 4851, 10, -4 }, { 1705, 10, -3 }, { -29786, 10, -4 }, { 2684, 10, -4 }, { -10702, 10, -4 }, { -5028, 10, -4 }, { 334, 10, -4 }, { 6642, 10, -4 }, { 11749, 10, -4 }, { -19139, 10, -4 }, { 27659, 10, -4 }, { -39533, 10, -4 }, { 23419, 10, -4 }, { 23158, 10, -4 }, { -35486, 10, -4 }, { 2081, 10, -3 }, { 21701, 10, -4 }, { -33765, 10, -4 }, { -33471, 10, -4 }, { -30052, 10, -4 }, { -28079, 10, -4 }, { -2971, 10, -3 }, { 12898, 10, -4 }, { 29097, 10, -4 }, { 11488, 10, -4 }, { -24405, 10, -4 }, { 27691, 10, -4 }, { 18885, 10, -4 }, { -47, 10, -4 }, { -10234, 10, -4 }, { -17352, 10, -4 }, { -12604, 10, -4 }, { -1373, 10, -4 }, { 4428, 10, -4 }, { -3663, 10, -4 }, { 2997, 10, -4 }, { 10822, 10, -4 }, { 19591, 10, -4 }, { 8289, 10, -4 }, { -31294, 10, -4 }, { -4907, 10, -3 }, { -40955, 10, -4 }, { 22358, 10, -4 }, { 17394, 10, -4 }, { -35268, 10, -4 }, { -34854, 10, -4 }, { -28145, 10, -4 }, { 6995, 10, -4 }, { 36029, 10, -4 }, { -14373, 10, -4 }, { -31529, 10, -4 }, { 33459, 10, -4 }, { 18333, 10, -4 }, { -235, 10, -3 }, { -19439, 10, -4 }, { -6247, 10, -4 }, { -12518, 10, -4 } }, z { { 6258, 10, -4 }, { 5468, 10, -4 }, { 19268, 10, -4 }, { -2084, 10, -4 }, { -1369, 10, -3 }, { -22421, 10, -4 }, { -1138, 10, -4 }, { 951, 10, -3 }, { 7904, 10, -4 }, { 5005, 10, -4 }, { 12632, 10, -4 }, { 7201, 10, -4 }, { 18908, 10, -4 }, { -875, 10, -4 }, { 14902, 10, -4 }, { -4485, 10, -4 }, { -1746, 10, -4 }, { -3097, 10, -4 }, { -1391, 10, -4 }, { -16084, 10, -4 }, { -8202, 10, -4 }, { -956, 10, -4 }, { -1904, 10, -3 }, { -7126, 10, -4 }, { -12871, 10, -4 }, { 11461, 10, -4 }, { -11957, 10, -4 }, { 196, 10, -4 }, { 12106, 10, -4 }, { 2233, 10, -4 }, { -15444, 10, -4 }, { 3273, 10, -4 }, { -15492, 10, -4 }, { -14402, 10, -4 }, { -5046, 10, -4 }, { 15115, 10, -4 }, { 26103, 10, -4 }, { 11182, 10, -4 }, { 23983, 10, -4 }, { 26413, 10, -4 }, { 5198, 10, -4 }, { -9979, 10, -4 }, { 842, 10, -3 }, { 23976, 10, -4 }, { -9363, 10, -4 }, { -11537, 10, -4 }, { 14804, 10, -4 }, { 3845, 10, -4 }, { -1171, 10, -3 }, { -23226, 10, -4 }, { -28672, 10, -4 }, { -2254, 10, -3 }, { 20717, 10, -4 }, { 21658, 10, -4 }, { 869, 10, -3 }, { -22781, 10, -4 }, { -18674, 10, -4 }, { -18297, 10, -4 }, { -20881, 10, -4 }, { -4833, 10, -4 }, { 18309, 10, -4 }, { 23503, 10, -4 }, { 35478, 10, -4 }, { 27415, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308BC3800000001" }, { 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 { 822071, 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 { 66149, 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 { "10622 236 18115016536574358785", "10653451 467 17622435053345256414", "10864689 126 17762344609037739310", "10939801 23 18192710271047303568", "11513181 2 18130794434107720991", "12422481 6 18412255143422088194", "12788726 201 18195534920318148204", "12978246 48 18410015476394680659", "13122387 1 16751006009837966535", "13165053 182 12388377427472258210", "13165054 160 18123193399463473609", "14068700 675 17771056383568005543", "14117953 113 18335977601801456117", "14395042 24 18198348558354143243", "14725015 67 17546453731577282375", "15001296 14 18119250815977282033", "15264996 142 18114756975080202706", "15968369 153 18202283653584851806", "15975801 100 17604160233698072348", "18738133 556 8400044201035373984", "20764821 26 18263659397621851196", "21133410 38 18130232537180155689", "21133410 90 17488457658048433216", "238918 7 18272936037655977134", "24941158 1 16557917693482388878", "338550 245 18408325488668887140", "354706 109 18122600808826873848", "373842 8 18336265759584352778", "4403749 210 18337655474237858552", "463206 1 18194970862457992619", "5085150 59 18339630188256466361", "6176135 31 18339085891277738913", "6287921 2 18270412572370346991" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71898, 10, -2 }, { 1227, 10, -2 }, { 647, 10, -2 }, { 195, 10, -2 }, { 891, 10, -2 }, { 165, 10, -2 }, { -22, 10, -2 }, { -256, 10, -2 }, { -542, 10, -2 }, { -287, 10, -2 }, { 123, 10, -2 }, { 146, 10, -2 }, { 18, 10, -2 }, { -149, 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 { 1535332, 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 { 4009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 10, 25, 50, 120, 6, 71, 125, 110, 78, 90, 103, 74, 101, 65, 56, 123, 84, 129, 26, 115, 121, 100, 68, 4, 60, 8, 114, 3, 124, 104, 35, 93, 48, 111, 113, 98, 5, 67, 108, 102, 66, 57, 18, 30, 38, 59, 91, 7, 11, 112, 117, 106, 109, 42, 69, 43, 40, 88, 29, 79, 58, 47, 94, 61, 122, 45, 116, 23, 72, 85, 70, 73, 49, 87, 37, 27, 36, 17, 54, 83, 92, 64, 119, 13, 77, 22, 86, 97, 82, 99, 76, 14, 16, 126, 127, 52, 2, 55, 107, 128, 96, 51, 24, 21, 89, 41, 80, 34, 53, 44, 39, 75, 81, 31, 9, 105, 63, 118, 12, 28, 20, 46, 33, 19, 62, 15, 32 } } } } }, 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 { "46", "1 1.5", "10 -0.73", "11 -0.55", "12 0.06", "15 0.36", "16 0.36", "17 0.57", "18 -0.02", "19 0.44", "2 -0.08", "20 -0.15", "21 -0.01", "22 -0.14", "23 -0.15", "24 0.05", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.12", "33 0.56", "34 -0.15", "35 -0.15", "36 0.57", "37 0.06", "4 -0.65", "47 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.37", "7 -0.36", "8 -0.57", "9 -0.85" } }, { 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 { 108, 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 { "13", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 18 20 21 23 rings", "5 6 7 27 28 33 rings", "6 22 25 26 27 28 29 rings", "6 24 30 31 32 34 35 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 37, 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 6 } } }