PC-Compounds ::= { { id { id cid 4735 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 23 }, aid2 { 10, 12, 11, 13, 24, 44, 45, 25, 46, 47, 24, 48, 25, 49, 8, 9, 26, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 16, 15, 17, 20, 36, 21, 37, 22, 38, 23, 39, 20, 22, 24, 21, 23, 25, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { -3664, 10, -3 }, { 36669, 10, -4 }, { -85761, 10, -4 }, { 91993, 10, -4 }, { -91446, 10, -4 }, { 8536, 10, -3 }, { -35, 10, -4 }, { -12696, 10, -4 }, { 12554, 10, -4 }, { -25268, 10, -4 }, { 25323, 10, -4 }, { -47936, 10, -4 }, { 47951, 10, -4 }, { -56903, 10, -4 }, { 50539, 10, -4 }, { -50476, 10, -4 }, { 56852, 10, -4 }, { -70948, 10, -4 }, { 70927, 10, -4 }, { -68409, 10, -4 }, { 62027, 10, -4 }, { -61981, 10, -4 }, { 68339, 10, -4 }, { -82947, 10, -4 }, { 8291, 10, -3 }, { 122, 10, -4 }, { -81, 10, -4 }, { -12787, 10, -4 }, { -12835, 10, -4 }, { 12575, 10, -4 }, { 12545, 10, -4 }, { -24895, 10, -4 }, { -25593, 10, -4 }, { 25009, 10, -4 }, { 25706, 10, -4 }, { -54973, 10, -4 }, { 44019, 10, -4 }, { -43897, 10, -4 }, { 54881, 10, -4 }, { -75181, 10, -4 }, { 63776, 10, -4 }, { -63506, 10, -4 }, { 74917, 10, -4 }, { -94197, 10, -4 }, { -79803, 10, -4 }, { 100307, 10, -4 }, { 9089, 10, -3 }, { -99196, 10, -4 }, { 94185, 10, -4 } }, y { { 16313, 10, -4 }, { 16417, 10, -4 }, { -25251, 10, -4 }, { -13605, 10, -4 }, { -1289, 10, -3 }, { -2439, 10, -3 }, { 10239, 10, -4 }, { 16515, 10, -4 }, { 164, 10, -2 }, { 10158, 10, -4 }, { 10519, 10, -4 }, { 8631, 10, -4 }, { 8679, 10, -4 }, { 1092, 10, -3 }, { -1033, 10, -4 }, { -1459, 10, -4 }, { 10535, 10, -4 }, { -6972, 10, -4 }, { -7038, 10, -4 }, { 3118, 10, -4 }, { -8891, 10, -4 }, { -926, 10, -3 }, { 2675, 10, -4 }, { -15104, 10, -4 }, { -15225, 10, -4 }, { 1167, 10, -3 }, { -571, 10, -4 }, { 15455, 10, -4 }, { 27308, 10, -4 }, { 27267, 10, -4 }, { 14893, 10, -4 }, { -592, 10, -4 }, { 11646, 10, -4 }, { -329, 10, -4 }, { 12492, 10, -4 }, { 18769, 10, -4 }, { -2599, 10, -4 }, { -3374, 10, -4 }, { 1809, 10, -3 }, { 5165, 10, -4 }, { -16322, 10, -4 }, { -16922, 10, -4 }, { 4532, 10, -4 }, { -30806, 10, -4 }, { -27613, 10, -4 }, { -19406, 10, -4 }, { -6835, 10, -4 }, { -19558, 10, -4 }, { -29056, 10, -4 } }, z { { -1582, 10, -4 }, { -1035, 10, -4 }, { -6091, 10, -4 }, { 13072, 10, -4 }, { 12908, 10, -4 }, { -6569, 10, -4 }, { -7507, 10, -4 }, { -1705, 10, -4 }, { -1334, 10, -4 }, { -747, 10, -3 }, { -7215, 10, -4 }, { -444, 10, -4 }, { -131, 10, -4 }, { 9993, 10, -4 }, { -9803, 10, -4 }, { -9736, 10, -4 }, { 10448, 10, -4 }, { 1848, 10, -4 }, { 1682, 10, -4 }, { 11139, 10, -4 }, { -8896, 10, -4 }, { -8589, 10, -4 }, { 11355, 10, -4 }, { 3037, 10, -4 }, { 2627, 10, -4 }, { -1838, 10, -3 }, { -566, 10, -3 }, { 9216, 10, -4 }, { -3671, 10, -4 }, { -2844, 10, -4 }, { 9534, 10, -4 }, { -5276, 10, -4 }, { -18325, 10, -4 }, { -5548, 10, -4 }, { -17992, 10, -4 }, { 17254, 10, -4 }, { -18345, 10, -4 }, { -18162, 10, -4 }, { 18005, 10, -4 }, { 19385, 10, -4 }, { -16629, 10, -4 }, { -16111, 10, -4 }, { 19773, 10, -4 }, { -5104, 10, -4 }, { -13927, 10, -4 }, { 1355, 10, -3 }, { 20517, 10, -4 }, { 12041, 10, -4 }, { -4196, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000127F00000001" }, { 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 { 833476, 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 { 50832, 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 16128660768986387053", "10299344 5 18411422821071375853", "10533779 47 16056327129353678542", "10625338 86 13398636022031123675", "11386260 185 15213028176047386246", "11409948 41 14924494232366666720", "11456790 92 16917350333371318328", "11578821 258 10303823064525506115", "11607047 74 18115878559283930028", "11638347 137 18202003226906968218", "11991303 11 15502382274172406147", "13627175 4 18187072953970940002", "13668630 136 18040994046554085309", "14251757 52 10231755583107787204", "150020 25 13695873640033528637", "15183329 4 17095242518605258920", "15461852 350 13479135722909274921", "15510794 2 18335696139546577949", "155225 1 10592044656792973731", "15690457 1 18261109673528698024", "15706992 2 12607404433510801900", "15716309 27 18343021116650547125", "1754908 1 17489867154566922947", "1754911 235 11241970373860080866", "1768 4 10159704621111333239", "1818759 1 18113341916315117235", "18335252 114 12396302544038981422", "2026 5 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10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1006659, 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 { 2749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 77, 33, 54, 73, 2, 58, 3, 10, 47, 51, 68, 53, 79, 19, 13, 50, 4, 32, 45, 16, 28, 43, 15, 11, 56, 57, 44, 63, 60, 71, 48, 17, 26, 18, 23, 80, 39, 42, 66, 30, 7, 29, 67, 21, 12, 40, 46, 5, 52, 36, 38, 64, 6, 25, 74, 69, 20, 37, 72, 24, 34, 35, 76, 61, 14, 31, 41, 62, 59, 27, 75, 8, 55, 70, 65, 78, 9, 49 } } } } }, 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 { "36", "1 -0.36", "10 0.28", "11 0.28", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.09", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.41", "25 0.41", "3 -0.85", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.85", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "49 0.4", "5 -0.85", "6 -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 { 1, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "3 3 5 24 cation", "3 4 6 25 cation", "6 12 14 16 18 20 22 rings", "6 13 15 17 19 21 23 rings" } } }, count { heavy-atom 25, 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 } } }