PC-Compounds ::= { { id { id cid 4668745 }, 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 }, element { s, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 19, 19, 20, 20, 20, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 23, 17, 22, 7, 10, 11, 9, 17, 39, 12, 22, 24, 8, 29, 30, 9, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 16, 18, 40, 41, 42, 43, 44, 45, 17, 18, 19, 21, 46, 21, 47, 22, 23, 25, 48, 26, 49, 50, 51, 27, 52, 28, 53, 28, 54, 55 }, order { single, single, double, double, 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, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -39733, 10, -4 }, { 19377, 10, -4 }, { -3071, 10, -3 }, { 51551, 10, -4 }, { 27063, 10, -4 }, { -16326, 10, -4 }, { 43955, 10, -4 }, { 456, 10, -2 }, { 41108, 10, -4 }, { 49308, 10, -4 }, { 65832, 10, -4 }, { -13393, 10, -4 }, { 345, 10, -2 }, { 73447, 10, -4 }, { 3324, 10, -4 }, { -22905, 10, -4 }, { 16975, 10, -4 }, { -215, 10, -4 }, { -6195, 10, -4 }, { -38188, 10, -4 }, { -19227, 10, -4 }, { -28218, 10, -4 }, { -44524, 10, -4 }, { -5635, 10, -4 }, { -41986, 10, -4 }, { -5458, 10, -3 }, { -51949, 10, -4 }, { -58259, 10, -4 }, { 47, 10, -1 }, { 3321, 10, -3 }, { 55828, 10, -4 }, { 39485, 10, -4 }, { 46717, 10, -4 }, { 42991, 10, -4 }, { 53201, 10, -4 }, { 54103, 10, -4 }, { 69903, 10, -4 }, { 67788, 10, -4 }, { 24786, 10, -4 }, { 33096, 10, -4 }, { 28983, 10, -4 }, { 29855, 10, -4 }, { 83568, 10, -4 }, { 74673, 10, -4 }, { 68733, 10, -4 }, { 7136, 10, -4 }, { -3679, 10, -4 }, { -26488, 10, -4 }, { -9744, 10, -4 }, { -74, 10, -4 }, { 102, 10, -3 }, { -37256, 10, -4 }, { -59611, 10, -4 }, { -54833, 10, -4 }, { -66043, 10, -4 } }, y { { -10993, 10, -4 }, { -33654, 10, -4 }, { 2877, 10, -3 }, { 11399, 10, -4 }, { -1491, 10, -3 }, { 10411, 10, -4 }, { 5057, 10, -4 }, { -10169, 10, -4 }, { -16949, 10, -4 }, { 25867, 10, -4 }, { 8483, 10, -4 }, { -3375, 10, -4 }, { 28743, 10, -4 }, { 14604, 10, -4 }, { -20222, 10, -4 }, { -13705, 10, -4 }, { -23504, 10, -4 }, { -6964, 10, -4 }, { -30262, 10, -4 }, { 11538, 10, -4 }, { -27038, 10, -4 }, { 17316, 10, -4 }, { -68, 10, -3 }, { 18194, 10, -4 }, { 19383, 10, -4 }, { -5032, 10, -4 }, { 14941, 10, -4 }, { 2751, 10, -4 }, { 8917, 10, -4 }, { 6908, 10, -4 }, { -13201, 10, -4 }, { -14113, 10, -4 }, { -13236, 10, -4 }, { -27717, 10, -4 }, { 30701, 10, -4 }, { 30562, 10, -4 }, { 12087, 10, -4 }, { -2258, 10, -4 }, { -7076, 10, -4 }, { 39261, 10, -4 }, { 27308, 10, -4 }, { 22725, 10, -4 }, { 10402, 10, -4 }, { 25433, 10, -4 }, { 12407, 10, -4 }, { 929, 10, -4 }, { -40662, 10, -4 }, { -35095, 10, -4 }, { 26722, 10, -4 }, { 12022, 10, -4 }, { 22086, 10, -4 }, { 28989, 10, -4 }, { -14544, 10, -4 }, { 2102, 10, -3 }, { -708, 10, -4 } }, z { { -14581, 10, -4 }, { 8633, 10, -4 }, { -11759, 10, -4 }, { 2367, 10, -4 }, { -265, 10, -3 }, { -1096, 10, -3 }, { 13073, 10, -4 }, { 13014, 10, -4 }, { 85, 10, -4 }, { 2323, 10, -4 }, { 3749, 10, -4 }, { -8037, 10, -4 }, { 887, 10, -4 }, { -7833, 10, -4 }, { -1938, 10, -4 }, { -9193, 10, -4 }, { 1857, 10, -4 }, { -4536, 10, -4 }, { -2959, 10, -4 }, { 1381, 10, -4 }, { -663, 10, -3 }, { -7893, 10, -4 }, { -979, 10, -4 }, { -17307, 10, -4 }, { 12366, 10, -4 }, { 7746, 10, -4 }, { 21048, 10, -4 }, { 18725, 10, -4 }, { 22893, 10, -4 }, { 12151, 10, -4 }, { 15475, 10, -4 }, { 2125, 10, -3 }, { -8549, 10, -4 }, { 822, 10, -4 }, { 11369, 10, -4 }, { -6323, 10, -4 }, { 13278, 10, -4 }, { 3139, 10, -4 }, { -8676, 10, -4 }, { -1869, 10, -4 }, { 10232, 10, -4 }, { -7006, 10, -4 }, { -8169, 10, -4 }, { -6829, 10, -4 }, { -17477, 10, -4 }, { -3201, 10, -4 }, { -1066, 10, -4 }, { -7539, 10, -4 }, { -22795, 10, -4 }, { -24437, 10, -4 }, { -9539, 10, -4 }, { 14262, 10, -4 }, { 6157, 10, -4 }, { 29573, 10, -4 }, { 25464, 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 "00473D4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 901226, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35537, 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 { "10674148 151 18130796677188151540", "12390115 104 18273497874843609834", "12422481 6 18187083927686078189", "12633257 1 18336529591562872320", "12925494 130 18121775033030641801", "12978246 48 18338507565388838000", "13398642 44 18042698384404379836", "13583140 156 17315053490105755155", "1454969 45 18410850006242824383", "14784336 7 17696177489758275829", "14790565 3 18342740706260924627", "14840074 17 18187083991820411301", "14950920 106 16951673702119773088", "15052358 14 11455891330437796579", "15163728 17 16701753665639411607", "15183329 4 18411410748704199276", "15840311 113 18200326407624744441", "16067690 210 16630806590850872528", "16126227 98 18339366387418481320", "16760501 71 18411140238193218616", "18393751 57 18409735045739393979", "21120745 212 17700116984128948351", "21315763 87 13407069310960882368", "21458453 9 18189627192728323235", "21623110 236 18411974771987845069", "21756936 100 17561079202915081793", "339767 52 9223234044473417596", "3680242 22 18336818715934327482", "392239 28 18113616798327468987", "4098825 35 17489315161576357334", "4280585 95 9439406800342267220", "50009960 94 17026872825045420963", "5104073 3 17970908851906608931", "5252454 2 18342163467341751778", "613672 6 9007062404778951112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 55339, 10, -2 }, { 1591, 10, -2 }, { 371, 10, -2 }, { 154, 10, -2 }, { 1697, 10, -2 }, { 84, 10, -2 }, { -27, 10, -2 }, { -952, 10, -2 }, { -522, 10, -2 }, { 132, 10, -2 }, { 19, 10, -2 }, { -177, 10, -2 }, { -55, 10, -2 }, { -155, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1155247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3153, 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, 34, 71, 12, 64, 36, 29, 75, 66, 18, 48, 8, 47, 32, 7, 69, 74, 14, 76, 20, 55, 54, 30, 65, 72, 62, 23, 56, 9, 73, 6, 17, 53, 46, 35, 10, 50, 52, 70, 57, 67, 21, 43, 61, 44, 11, 37, 49, 13, 27, 24, 59, 15, 38, 33, 25, 77, 41, 2, 45, 63, 19, 60, 42, 31, 58, 22, 26, 39, 51, 28, 78, 3, 68, 4, 40, 16, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "10 0.27", "11 0.27", "12 0.12", "15 0.09", "16 0.1", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 0.54", "23 0.1", "24 0.3", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "39 0.37", "4 -0.81", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.48", "7 0.27", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 84, 10, -1 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 12 15 16 18 19 21 rings", "6 20 23 25 26 27 28 rings", "7 1 6 12 16 20 22 23 rings" } } }, count { heavy-atom 28, 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 2 } } }