PC-Compounds ::= { { id { id cid 49851385 }, 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, 70, 71 }, element { 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 18, 26, 31, 32, 8, 18, 49, 18, 19, 50, 24, 25, 29, 27, 28, 32, 12, 13, 14, 12, 15, 16, 34, 13, 15, 17, 35, 14, 16, 17, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 20, 21, 22, 51, 23, 52, 26, 53, 26, 54, 27, 55, 56, 28, 57, 58, 59, 60, 61, 62, 30, 63, 64, 31, 65, 66, 67, 68, 33, 69, 70, 71 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 38132, 10, -4 }, { -22888, 10, -4 }, { -114116, 10, -4 }, { 5376, 10, -3 }, { 31897, 10, -4 }, { -6589, 10, -3 }, { -94361, 10, -4 }, { 65186, 10, -4 }, { 90119, 10, -4 }, { 79457, 10, -4 }, { 75152, 10, -4 }, { 7791, 10, -3 }, { 67291, 10, -4 }, { 63004, 10, -4 }, { 91989, 10, -4 }, { 87707, 10, -4 }, { 771, 10, -2 }, { 4084, 10, -3 }, { 17973, 10, -4 }, { 10563, 10, -4 }, { 11652, 10, -4 }, { -3167, 10, -4 }, { -2079, 10, -4 }, { -72014, 10, -4 }, { -7398, 10, -3 }, { -9488, 10, -4 }, { -86218, 10, -4 }, { -88186, 10, -4 }, { -52217, 10, -4 }, { -44226, 10, -4 }, { -29861, 10, -4 }, { -107461, 10, -4 }, { -11358, 10, -3 }, { 99078, 10, -4 }, { 80865, 10, -4 }, { 73498, 10, -4 }, { 79641, 10, -4 }, { 7663, 10, -3 }, { 68793, 10, -4 }, { 5857, 10, -3 }, { 61405, 10, -4 }, { 54088, 10, -4 }, { 100781, 10, -4 }, { 93875, 10, -4 }, { 86511, 10, -4 }, { 96422, 10, -4 }, { 68271, 10, -4 }, { 85629, 10, -4 }, { 55158, 10, -4 }, { 35782, 10, -4 }, { 15366, 10, -4 }, { 16719, 10, -4 }, { -889, 10, -3 }, { -6569, 10, -4 }, { -66111, 10, -4 }, { -72259, 10, -4 }, { -74404, 10, -4 }, { -69722, 10, -4 }, { -86043, 10, -4 }, { -90644, 10, -4 }, { -9421, 10, -3 }, { -88096, 10, -4 }, { -47173, 10, -4 }, { -52019, 10, -4 }, { -48692, 10, -4 }, { -4419, 10, -3 }, { -29699, 10, -4 }, { -25321, 10, -4 }, { -124061, 10, -4 }, { -113267, 10, -4 }, { -108325, 10, -4 } }, y { { 4392, 10, -4 }, { -18217, 10, -4 }, { 2834, 10, -4 }, { -8514, 10, -4 }, { -15422, 10, -4 }, { 319, 10, -3 }, { 6355, 10, -4 }, { -117, 10, -4 }, { 271, 10, -3 }, { 9931, 10, -4 }, { 22984, 10, -4 }, { -6159, 10, -4 }, { 103, 10, -3 }, { 14032, 10, -4 }, { 3764, 10, -4 }, { 16752, 10, -4 }, { 23936, 10, -4 }, { -5561, 10, -4 }, { -1613, 10, -3 }, { -268, 10, -2 }, { -616, 10, -3 }, { -27502, 10, -4 }, { -6861, 10, -4 }, { 16021, 10, -4 }, { -3574, 10, -4 }, { -17532, 10, -4 }, { 13977, 10, -4 }, { -6034, 10, -4 }, { 5221, 10, -4 }, { -7718, 10, -4 }, { -5855, 10, -4 }, { 9412, 10, -4 }, { 21613, 10, -4 }, { -1675, 10, -4 }, { 10672, 10, -4 }, { 32987, 10, -4 }, { -1629, 10, -3 }, { -7187, 10, -4 }, { -8937, 10, -4 }, { 5277, 10, -4 }, { 1345, 10, -3 }, { 18874, 10, -4 }, { 9916, 10, -4 }, { -6176, 10, -4 }, { 16159, 10, -4 }, { 23135, 10, -4 }, { 28516, 10, -4 }, { 30445, 10, -4 }, { -16957, 10, -4 }, { -2305, 10, -3 }, { -34633, 10, -4 }, { 2359, 10, -4 }, { -35836, 10, -4 }, { 949, 10, -4 }, { 20872, 10, -4 }, { 22818, 10, -4 }, { 2443, 10, -4 }, { -13302, 10, -4 }, { 8274, 10, -4 }, { 23714, 10, -4 }, { -10598, 10, -4 }, { -13018, 10, -4 }, { 12706, 10, -4 }, { 9094, 10, -4 }, { -15812, 10, -4 }, { -11264, 10, -4 }, { -2895, 10, -4 }, { 2066, 10, -4 }, { 22448, 10, -4 }, { 20761, 10, -4 }, { 30615, 10, -4 } }, z { { -5652, 10, -4 }, { -41, 10, -2 }, { -9428, 10, -4 }, { 546, 10, -3 }, { 5282, 10, -4 }, { 2739, 10, -4 }, { 2271, 10, -4 }, { 2606, 10, -4 }, { 5959, 10, -4 }, { -15717, 10, -4 }, { 542, 10, -3 }, { 8949, 10, -4 }, { -12647, 10, -4 }, { 8411, 10, -4 }, { -9273, 10, -4 }, { 11751, 10, -4 }, { -981, 10, -3 }, { 1023, 10, -4 }, { 2895, 10, -4 }, { 7976, 10, -4 }, { -4536, 10, -4 }, { 5624, 10, -4 }, { -6888, 10, -4 }, { 6481, 10, -4 }, { -7505, 10, -4 }, { -1809, 10, -4 }, { 11783, 10, -4 }, { -2433, 10, -4 }, { -2031, 10, -4 }, { -869, 10, -4 }, { -5564, 10, -4 }, { -1389, 10, -4 }, { 5021, 10, -4 }, { 10493, 10, -4 }, { -26558, 10, -4 }, { 9576, 10, -4 }, { 5084, 10, -4 }, { 19806, 10, -4 }, { -17006, 10, -4 }, { -17729, 10, -4 }, { 19261, 10, -4 }, { 4292, 10, -4 }, { -11547, 10, -4 }, { -13512, 10, -4 }, { 22639, 10, -4 }, { 9847, 10, -4 }, { -14436, 10, -4 }, { -12092, 10, -4 }, { 10928, 10, -4 }, { 1077, 10, -3 }, { 13783, 10, -4 }, { -8845, 10, -4 }, { 9607, 10, -4 }, { -12954, 10, -4 }, { 14348, 10, -4 }, { -2142, 10, -4 }, { -16684, 10, -4 }, { -10161, 10, -4 }, { 21152, 10, -4 }, { 13981, 10, -4 }, { -10355, 10, -4 }, { 6027, 10, -4 }, { 4225, 10, -4 }, { -123, 10, -2 }, { -6753, 10, -4 }, { 9523, 10, -4 }, { -16117, 10, -4 }, { 532, 10, -4 }, { 1985, 10, -4 }, { 15915, 10, -4 }, { 1726, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F8ABF900000001" }, { 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 { 880039, 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 { 73483, 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 17676205771082518555", "10076449 9 13110965319062878051", "10168742 298 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30 16128105429414393943", "15840311 113 18335423435220146478", "16087824 20 18409167736794872540", "16992610 120 18272094902322816486", "1754908 1 14996283630079690352", "1754911 235 17917990586292166421", "1818759 1 8790884077803910929", "19302320 297 17603590759404692812", "20105231 36 13045933583484273976", "2026 5 9439136337625417049", "20501277 279 18187082841560336757", "20505436 4 18342731914864861999", "21130935 74 10809878801878283780", "21362267 2 18271228509020775673", "21362267 313 18337668590682449611", "22224240 67 17749106694813098555", "23524908 199 17703799085725174558", "23576562 1 15912747514571271105", "23729398 52 18123473774259052550", "24771293 8 18335139787353526375", "3092352 35 18343860017693957119", "3711267 37 18272662237902213561", "3991529 128 18114188544194460261", "4173938 188 17822017536798935115", "4516262 110 18337383848053499151", "5028188 123 17417804072589211783", "54039377 194 9583517616890684251", "5470011 282 13973678473249059514", "5719381 82 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version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 35, 42, 75, 73, 56, 31, 80, 24, 10, 76, 78, 96, 8, 79, 77, 29, 40, 59, 62, 71, 67, 51, 21, 74, 58, 23, 54, 38, 41, 99, 64, 4, 94, 86, 25, 91, 93, 53, 95, 33, 84, 34, 17, 90, 3, 45, 52, 16, 70, 43, 19, 27, 87, 88, 57, 13, 48, 37, 20, 82, 15, 89, 47, 36, 32, 83, 46, 14, 30, 2, 69, 63, 26, 55, 85, 68, 60, 66, 98, 9, 18, 6, 7, 97, 11, 5, 44, 92, 22, 28, 81, 39, 65, 49, 12, 50, 61 } } } } }, 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 -0.57", "18 0.69", "19 0.12", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.27", "25 0.27", "26 0.08", "27 0.3", "28 0.3", "29 0.27", "3 -0.57", "31 0.28", "32 0.57", "33 0.06", "4 -0.73", "49 0.37", "5 -0.55", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.81", "7 -0.66", "8 0.3" } }, { 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 { 124, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "6 19 20 21 22 23 26 rings", "6 6 7 24 25 27 28 rings", "6 8 10 11 13 14 17 rings", "6 8 9 10 12 13 15 rings", "6 8 9 11 12 14 16 rings", "6 9 10 11 15 16 17 rings" } } }, count { heavy-atom 33, 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 3 } } }