PC-Compounds ::= { { id { id cid 59170015 }, 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 }, element { s, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 12, 10, 18, 19, 22, 24, 26, 7, 9, 34, 11, 13, 10, 30, 31, 11, 14, 15, 16, 17, 32, 33, 13, 20, 23, 16, 35, 17, 36, 37, 38, 19, 39, 40, 41, 42, 21, 43, 25, 28, 24, 44, 45, 25, 46, 47, 48, 49, 27, 50, 51, 29, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 36433, 10, -4 }, { -49371, 10, -4 }, { -646, 10, -2 }, { -50483, 10, -4 }, { -2226, 10, -3 }, { 41859, 10, -4 }, { -27603, 10, -4 }, { 18184, 10, -4 }, { -8678, 10, -4 }, { -42395, 10, -4 }, { 32088, 10, -4 }, { 52936, 10, -4 }, { 53883, 10, -4 }, { 9317, 10, -4 }, { 13621, 10, -4 }, { -4114, 10, -4 }, { 19, 10, -3 }, { -63286, 10, -4 }, { -70192, 10, -4 }, { 64231, 10, -4 }, { 76694, 10, -4 }, { -70715, 10, -4 }, { 66597, 10, -4 }, { -64358, 10, -4 }, { 77884, 10, -4 }, { -43951, 10, -4 }, { -29207, 10, -4 }, { 88877, 10, -4 }, { -21581, 10, -4 }, { -26418, 10, -4 }, { -22473, 10, -4 }, { -46327, 10, -4 }, { -43883, 10, -4 }, { -28371, 10, -4 }, { 1226, 10, -3 }, { 20337, 10, -4 }, { -10923, 10, -4 }, { -2943, 10, -4 }, { -64726, 10, -4 }, { -67478, 10, -4 }, { -68595, 10, -4 }, { -8094, 10, -3 }, { 63263, 10, -4 }, { -81464, 10, -4 }, { -69151, 10, -4 }, { 6764, 10, -3 }, { -69138, 10, -4 }, { -65543, 10, -4 }, { 87611, 10, -4 }, { -48498, 10, -4 }, { -45085, 10, -4 }, { -24794, 10, -4 }, { -28161, 10, -4 }, { 93326, 10, -4 }, { 86464, 10, -4 }, { 96351, 10, -4 }, { -22182, 10, -4 }, { -25584, 10, -4 }, { -1102, 10, -3 } }, y { { -11405, 10, -4 }, { 21551, 10, -4 }, { -1657, 10, -4 }, { -2565, 10, -3 }, { 19492, 10, -4 }, { 13221, 10, -4 }, { 31436, 10, -4 }, { 8665, 10, -4 }, { 15862, 10, -4 }, { 32617, 10, -4 }, { 4942, 10, -4 }, { -7375, 10, -4 }, { 6305, 10, -4 }, { 463, 10, -4 }, { 20465, 10, -4 }, { 4061, 10, -4 }, { 24063, 10, -4 }, { 2222, 10, -3 }, { 10321, 10, -4 }, { -15715, 10, -4 }, { -10021, 10, -4 }, { -1317, 10, -3 }, { 11806, 10, -4 }, { -2558, 10, -3 }, { 3559, 10, -4 }, { -36983, 10, -4 }, { -3646, 10, -3 }, { -18647, 10, -4 }, { -48387, 10, -4 }, { 31151, 10, -4 }, { 403, 10, -2 }, { 41931, 10, -4 }, { 32789, 10, -4 }, { 13167, 10, -4 }, { -8702, 10, -4 }, { 27, 10, -1 }, { -2387, 10, -4 }, { 33317, 10, -4 }, { 21931, 10, -4 }, { 31531, 10, -4 }, { 10514, 10, -4 }, { 10672, 10, -4 }, { -26315, 10, -4 }, { -13108, 10, -4 }, { -13068, 10, -4 }, { 22402, 10, -4 }, { -34554, 10, -4 }, { -25461, 10, -4 }, { 7943, 10, -4 }, { -46137, 10, -4 }, { -36913, 10, -4 }, { -27158, 10, -4 }, { -36071, 10, -4 }, { -18811, 10, -4 }, { -2892, 10, -3 }, { -14965, 10, -4 }, { -48743, 10, -4 }, { -57769, 10, -4 }, { -47746, 10, -4 } }, z { { 3606, 10, -4 }, { -2581, 10, -4 }, { -918, 10, -4 }, { -3734, 10, -4 }, { 5511, 10, -4 }, { -181, 10, -3 }, { -263, 10, -4 }, { 2199, 10, -4 }, { 4405, 10, -4 }, { 2995, 10, -4 }, { 1061, 10, -4 }, { 658, 10, -4 }, { -2076, 10, -4 }, { 9177, 10, -4 }, { -3674, 10, -4 }, { 1028, 10, -3 }, { -2572, 10, -4 }, { 213, 10, -4 }, { -6168, 10, -4 }, { 76, 10, -3 }, { -1969, 10, -4 }, { -6565, 10, -4 }, { -48, 10, -2 }, { -601, 10, -4 }, { -4715, 10, -4 }, { 181, 10, -3 }, { -189, 10, -3 }, { -1928, 10, -4 }, { 3591, 10, -4 }, { -11161, 10, -4 }, { 364, 10, -3 }, { -1242, 10, -4 }, { 13861, 10, -4 }, { 10562, 10, -4 }, { 14198, 10, -4 }, { -919, 10, -3 }, { 15781, 10, -4 }, { -7311, 10, -4 }, { 11076, 10, -4 }, { -3755, 10, -4 }, { -17012, 10, -4 }, { -4076, 10, -4 }, { 2929, 10, -4 }, { -4446, 10, -4 }, { -17415, 10, -4 }, { -6954, 10, -4 }, { -4679, 10, -4 }, { 10297, 10, -4 }, { -6812, 10, -4 }, { -2156, 10, -4 }, { 12715, 10, -4 }, { 1888, 10, -4 }, { -128, 10, -2 }, { 8071, 10, -4 }, { -4863, 10, -4 }, { -904, 10, -3 }, { 14516, 10, -4 }, { -382, 10, -4 }, { 792, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0386DCDF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719725, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50825, 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 { "10049733 162 18336554913930940326", "10050765 1 18339080514174090152", "100830 39 18410573990095381967", "10462674 296 17697023001295100423", "10670039 82 18408878560751681679", "11135609 99 18342175578959849932", "11763389 116 18059859450016174319", "12498461 61 18335977564086325490", "12645989 146 18335987493238655084", "13383665 225 18116723005446174884", "1361 4 18341048502084274942", "13947934 56 18412263935858050150", "14178184 131 18059288863979685071", "14279260 333 17967531281399435051", "15183329 4 18335415790384081299", "15264996 142 18187944893072967571", "15406563 185 18272074033446107755", "15461852 350 18410863127352082996", "15890870 6 18335697236034447239", "20609170 109 12822439290885930487", "21781051 124 17561090190069062860", "335352 9 18115316579976474020", "395649 100 18407760347796919466", "437795 160 18339912758940344576", "445580 160 18412825802741104645", "4625314 4 18410573946587371460", "54039377 194 18334019415512711561", "57676310 188 18263081024478624763", "57828716 94 16517073026670038723", "58902169 19 17821736039260769316" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57309, 10, -2 }, { 2555, 10, -2 }, { 499, 10, -2 }, { 77, 10, -2 }, { 1691, 10, -2 }, { 46, 10, -1 }, { -5, 10, -2 }, { 872, 10, -2 }, { 521, 10, -2 }, { -1063, 10, -2 }, { -15, 10, -2 }, { -7, 10, -2 }, { -3, 10, -2 }, { -47, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1179169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 46, 34, 26, 20, 35, 45, 14, 4, 33, 23, 17, 2, 29, 9, 39, 22, 27, 31, 11, 18, 38, 37, 28, 21, 19, 10, 32, 47, 44, 6, 24, 7, 16, 15, 43, 41, 8, 42, 3, 30, 25, 12, 13, 5, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.28", "11 0.33", "12 0.04", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.28", "19 0.28", "2 -0.56", "20 -0.15", "21 -0.14", "22 0.28", "23 -0.15", "24 0.28", "25 -0.15", "26 0.28", "28 0.14", "3 -0.56", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.56", "43 0.15", "46 0.15", "49 0.15", "5 -0.87", "6 -0.57", "7 0.37", "8 0.05", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "5 1 6 11 12 13 rings", "6 12 13 20 21 23 25 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 29, 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 } } }