PC-Compounds ::= { { id { id cid 53383465 }, 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, 65, 66, 67, 68, 69 }, element { f, f, f, o, o, o, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 38, 38, 38, 16, 20, 21, 14, 15, 20, 16, 17, 18, 21, 23, 49, 19, 22, 12, 13, 16, 39, 14, 40, 41, 15, 42, 43, 44, 45, 46, 47, 19, 21, 48, 22, 25, 24, 26, 27, 28, 29, 30, 33, 34, 31, 50, 51, 52, 53, 32, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 32, 64, 65, 35, 66, 36, 67, 37, 68, 37, 69, 38 }, order { single, single, single, double, double, 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, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 19, bottom 21, below 48, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -65986, 10, -4 }, { -51958, 10, -4 }, { -60308, 10, -4 }, { 36656, 10, -4 }, { 59452, 10, -4 }, { 4928, 10, -4 }, { 39112, 10, -4 }, { 137, 10, -2 }, { -4809, 10, -4 }, { -1213, 10, -3 }, { 27032, 10, -4 }, { 23819, 10, -4 }, { 40983, 10, -4 }, { 25699, 10, -4 }, { 42511, 10, -4 }, { 26327, 10, -4 }, { 1686, 10, -4 }, { 11684, 10, -4 }, { -10919, 10, -4 }, { 48225, 10, -4 }, { 942, 10, -4 }, { -1316, 10, -4 }, { -6885, 10, -4 }, { -22413, 10, -4 }, { 22045, 10, -4 }, { 43799, 10, -4 }, { -3673, 10, -4 }, { -13435, 10, -4 }, { -16021, 10, -4 }, { 663, 10, -3 }, { 19557, 10, -4 }, { 6708, 10, -4 }, { -20711, 10, -4 }, { -3483, 10, -3 }, { -31424, 10, -4 }, { -45544, 10, -4 }, { -43841, 10, -4 }, { -55294, 10, -4 }, { 20208, 10, -4 }, { 13631, 10, -4 }, { 30471, 10, -4 }, { 48724, 10, -4 }, { 42903, 10, -4 }, { 18475, 10, -4 }, { 23765, 10, -4 }, { 52728, 10, -4 }, { 35758, 10, -4 }, { 2678, 10, -4 }, { -7858, 10, -4 }, { 32155, 10, -4 }, { 51701, 10, -4 }, { 41975, 10, -4 }, { 34815, 10, -4 }, { -13687, 10, -4 }, { -15182, 10, -4 }, { -23086, 10, -4 }, { -7128, 10, -4 }, { -18626, 10, -4 }, { -25378, 10, -4 }, { -1143, 10, -3 }, { 546, 10, -3 }, { 13674, 10, -4 }, { 11362, 10, -4 }, { 27669, 10, -4 }, { 4763, 10, -4 }, { -11134, 10, -4 }, { -3627, 10, -3 }, { -29893, 10, -4 }, { -55177, 10, -4 } }, y { { -2012, 10, -3 }, { -36654, 10, -4 }, { -27612, 10, -4 }, { 14261, 10, -4 }, { -42541, 10, -4 }, { 23337, 10, -4 }, { -31326, 10, -4 }, { 15277, 10, -4 }, { 2531, 10, -4 }, { 23767, 10, -4 }, { -511, 10, -3 }, { -14631, 10, -4 }, { -7916, 10, -4 }, { -29204, 10, -4 }, { -22615, 10, -4 }, { 9091, 10, -4 }, { 8563, 10, -4 }, { 28745, 10, -4 }, { 12328, 10, -4 }, { -40954, 10, -4 }, { 12434, 10, -4 }, { 32684, 10, -4 }, { 387, 10, -3 }, { 275, 10, -3 }, { 38195, 10, -4 }, { -49818, 10, -4 }, { 45808, 10, -4 }, { -8902, 10, -4 }, { 15889, 10, -4 }, { 6018, 10, -4 }, { 51246, 10, -4 }, { 55056, 10, -4 }, { -10004, 10, -4 }, { 658, 10, -3 }, { -1893, 10, -3 }, { -2346, 10, -4 }, { -15101, 10, -4 }, { -2465, 10, -3 }, { -6863, 10, -4 }, { -13161, 10, -4 }, { -12464, 10, -4 }, { -5509, 10, -4 }, { -1589, 10, -4 }, { -31899, 10, -4 }, { -35678, 10, -4 }, { -24495, 10, -4 }, { -25159, 10, -4 }, { -2251, 10, -4 }, { -6069, 10, -4 }, { 36031, 10, -4 }, { -57042, 10, -4 }, { -4383, 10, -3 }, { -5538, 10, -3 }, { 48863, 10, -4 }, { -8257, 10, -4 }, { -10744, 10, -4 }, { -17671, 10, -4 }, { 1654, 10, -3 }, { 15035, 10, -4 }, { 25444, 10, -4 }, { 6062, 10, -4 }, { -199, 10, -3 }, { 15506, 10, -4 }, { 58461, 10, -4 }, { 65196, 10, -4 }, { -13101, 10, -4 }, { 16474, 10, -4 }, { -28809, 10, -4 }, { 723, 10, -4 } }, z { { 15135, 10, -4 }, { 13516, 10, -4 }, { -441, 10, -3 }, { 9166, 10, -4 }, { 1393, 10, -4 }, { -19522, 10, -4 }, { 1927, 10, -4 }, { 4299, 10, -4 }, { -23294, 10, -4 }, { 12624, 10, -4 }, { 125, 10, -4 }, { 11677, 10, -4 }, { -5524, 10, -4 }, { 7508, 10, -4 }, { -9342, 10, -4 }, { 4825, 10, -4 }, { -1018, 10, -4 }, { 888, 10, -3 }, { 6646, 10, -4 }, { 6254, 10, -4 }, { -15514, 10, -4 }, { 12493, 10, -4 }, { -37532, 10, -4 }, { 6989, 10, -4 }, { 957, 10, -3 }, { 17621, 10, -4 }, { 16845, 10, -4 }, { -4292, 10, -3 }, { -40154, 10, -4 }, { -44443, 10, -4 }, { 13886, 10, -4 }, { 17541, 10, -4 }, { 12374, 10, -4 }, { 1917, 10, -4 }, { 12683, 10, -4 }, { 2227, 10, -4 }, { 761, 10, -3 }, { 7944, 10, -4 }, { -8236, 10, -4 }, { 15389, 10, -4 }, { 20148, 10, -4 }, { 1884, 10, -4 }, { -14275, 10, -4 }, { -289, 10, -4 }, { 16077, 10, -4 }, { -12791, 10, -4 }, { -17598, 10, -4 }, { -219, 10, -4 }, { -1882, 10, -3 }, { 6311, 10, -4 }, { 19891, 10, -4 }, { 26583, 10, -4 }, { 14816, 10, -4 }, { 19797, 10, -4 }, { -53717, 10, -4 }, { -38055, 10, -4 }, { -41047, 10, -4 }, { -50783, 10, -4 }, { -34501, 10, -4 }, { -37447, 10, -4 }, { -55343, 10, -4 }, { -41896, 10, -4 }, { -41739, 10, -4 }, { 14262, 10, -4 }, { 20899, 10, -4 }, { 16456, 10, -4 }, { -2346, 10, -4 }, { 16938, 10, -4 }, { -176, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E912900000001" }, { 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 { 1160708, 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 { 50777, 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 { "10305334 12 16612508213272073403", "11093857 51 17462863286544054550", "11445158 3 17899678344517739068", "11578080 2 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15575011601867831799", "563151 248 16986876985430410208", "57527585 103 17902482940897411416" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72267, 10, -2 }, { 1033, 10, -2 }, { 738, 10, -2 }, { 36, 10, -1 }, { 246, 10, -2 }, { 499, 10, -2 }, { 751, 10, -2 }, { -2074, 10, -2 }, { -525, 10, -2 }, { -448, 10, -2 }, { -661, 10, -2 }, { 193, 10, -2 }, { 67, 10, -2 }, { 82, 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 { 1553117, 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 { 3982, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 23, 76, 26, 55, 36, 48, 29, 64, 42, 57, 14, 37, 75, 66, 18, 65, 4, 61, 49, 21, 63, 7, 54, 44, 6, 39, 25, 40, 69, 72, 78, 12, 5, 73, 22, 32, 52, 74, 9, 41, 53, 68, 10, 20, 45, 51, 31, 24, 38, 67, 16, 62, 46, 27, 30, 34, 8, 35, 28, 58, 71, 2, 56, 47, 77, 33, 19, 60, 11, 50, 15, 59, 3, 70, 13, 43 } } } } }, 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 { "42", "1 -0.34", "10 -0.63", "11 0.06", "14 0.3", "15 0.3", "16 0.57", "17 0.42", "18 0.12", "19 0.3", "2 -0.34", "20 0.57", "21 0.57", "22 0.18", "23 0.3", "24 0.09", "25 -0.15", "26 0.06", "27 -0.15", "3 -0.34", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.14", "38 1.16", "4 -0.57", "49 0.37", "5 -0.57", "50 0.15", "54 0.15", "6 -0.57", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.66", "8 -0.48", "9 -0.73" } }, { 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 { 96, 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 { "10", "1 10 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "4 23 28 29 30 hydrophobe", "6 18 22 25 27 31 32 rings", "6 24 33 34 35 36 37 rings", "6 7 11 12 13 14 15 rings", "6 8 10 17 18 19 22 rings" } } }, count { heavy-atom 38, 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 5 } } }