PC-Compounds ::= { { id { id cid 3530525 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 19, 8, 19, 34, 22, 24, 5, 6, 7, 25, 8, 26, 27, 9, 11, 10, 12, 28, 29, 13, 30, 14, 31, 15, 32, 16, 33, 17, 35, 18, 36, 17, 37, 18, 38, 39, 40, 20, 21, 22, 23, 41, 42, 24, 43, 44 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 21692, 10, -4 }, { 15221, 10, -4 }, { 56795, 10, -4 }, { -13015, 10, -4 }, { -9231, 10, -4 }, { -15224, 10, -4 }, { -24737, 10, -4 }, { 3895, 10, -4 }, { -12464, 10, -4 }, { -25303, 10, -4 }, { -19921, 10, -4 }, { -34339, 10, -4 }, { -14493, 10, -4 }, { -3601, 10, -3 }, { -21948, 10, -4 }, { -45047, 10, -4 }, { -19234, 10, -4 }, { -45882, 10, -4 }, { 2332, 10, -3 }, { 34796, 10, -4 }, { 34107, 10, -4 }, { 46012, 10, -4 }, { 45003, 10, -4 }, { 56007, 10, -4 }, { -4279, 10, -4 }, { -17027, 10, -4 }, { -8129, 10, -4 }, { 34, 10, -2 }, { 5757, 10, -4 }, { -8621, 10, -4 }, { -17629, 10, -4 }, { -22432, 10, -4 }, { -34192, 10, -4 }, { 17625, 10, -4 }, { -12348, 10, -4 }, { -36646, 10, -4 }, { -25698, 10, -4 }, { -52763, 10, -4 }, { -20818, 10, -4 }, { -54222, 10, -4 }, { 25357, 10, -4 }, { 46991, 10, -4 }, { 44862, 10, -4 }, { 64755, 10, -4 } }, y { { -17316, 10, -4 }, { 1753, 10, -4 }, { 1138, 10, -4 }, { 2332, 10, -4 }, { 3016, 10, -4 }, { -11859, 10, -4 }, { 11401, 10, -4 }, { -4033, 10, -4 }, { -14712, 10, -4 }, { 16681, 10, -4 }, { -21411, 10, -4 }, { 13993, 10, -4 }, { -27706, 10, -4 }, { 2497, 10, -3 }, { -34406, 10, -4 }, { 22281, 10, -4 }, { -37552, 10, -4 }, { 27769, 10, -4 }, { -5475, 10, -4 }, { 1885, 10, -4 }, { 15515, 10, -4 }, { -4945, 10, -4 }, { 2213, 10, -3 }, { 14552, 10, -4 }, { 6363, 10, -4 }, { -933, 10, -4 }, { 13602, 10, -4 }, { -14782, 10, -4 }, { -285, 10, -3 }, { -7206, 10, -4 }, { 14719, 10, -4 }, { -1938, 10, -3 }, { 9772, 10, -4 }, { 1127, 10, -3 }, { -30166, 10, -4 }, { 2927, 10, -3 }, { -42064, 10, -4 }, { 24426, 10, -4 }, { -47668, 10, -4 }, { 34219, 10, -4 }, { 21377, 10, -4 }, { -15693, 10, -4 }, { 32867, 10, -4 }, { 19232, 10, -4 } }, z { { 4491, 10, -4 }, { 16009, 10, -4 }, { -788, 10, -3 }, { 4146, 10, -4 }, { 19189, 10, -4 }, { -93, 10, -3 }, { 479, 10, -4 }, { 22689, 10, -4 }, { -14139, 10, -4 }, { -12233, 10, -4 }, { 7843, 10, -4 }, { 10011, 10, -4 }, { -18788, 10, -4 }, { -15581, 10, -4 }, { 3195, 10, -4 }, { 6664, 10, -4 }, { -10121, 10, -4 }, { -6133, 10, -4 }, { 732, 10, -3 }, { 1417, 10, -4 }, { -139, 10, -4 }, { -2447, 10, -4 }, { -5694, 10, -4 }, { -9365, 10, -4 }, { -12, 10, -2 }, { 25782, 10, -4 }, { 21963, 10, -4 }, { 2076, 10, -3 }, { 33425, 10, -4 }, { -20967, 10, -4 }, { -19648, 10, -4 }, { 18178, 10, -4 }, { 19985, 10, -4 }, { 18566, 10, -4 }, { -29148, 10, -4 }, { -25534, 10, -4 }, { 9922, 10, -4 }, { 14001, 10, -4 }, { -13741, 10, -4 }, { -8742, 10, -4 }, { 2459, 10, -4 }, { -1356, 10, -4 }, { -7174, 10, -4 }, { -1376, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0035DF1D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 704569, 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 { 30446, 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 { "105312 117 18341898454626533525", "107951 10 18336272266523259019", "11101153 10 17685781615934897644", "12363563 72 14979954783344008256", "12714826 92 17916586595210235906", "12788726 201 18264753532410157995", "12895836 83 18412261722620993001", "12895837 130 18189064238702214100", "13149001 5 17774139301996828953", "13257819 37 18412822474252369783", "133893 2 17551235060895522387", "13681431 1 17185572059436311283", "14251751 93 18341899644770350270", "1454969 45 18408601458188601109", "14932701 244 17901096739927885188", "15163728 17 18122631552688470965", "15463212 79 18334005108032565618", "15842332 3 17896574293989516162", "17980427 26 17024014965667800467", "18785283 64 17977382733764522779", "20645476 183 18341889662923410979", "21033650 10 16629974205030491136", "21120745 212 18048888682270965591", "21756936 100 17603871113373722800", "21860390 5 16239793614531854629", "22393880 68 18341335582794724612", "22907989 373 18271232941441595711", "23227448 37 18260833717089434908", "23419403 2 13247559855946754483", "23559900 14 17418372519984759984", "249057 3 18338798889189632454", "25265897 201 18124628394400025676", "26353 1 17620164960774318647", "268830 7 17240477040321446520", "340366 18 18265609880180001050", "3729539 64 17837506158507942462", "3759504 43 18341331111253903523", "4015057 19 16343407484360366000", "4058900 60 18054240834250186129", "44062 13 18341899623369184990", "474 4 18054786179200901149", "484985 159 16988298558811127934", "56616090 13 17895474730685131545", "58260988 587 17981624671520948849", "6786 2 18270405975807235887", "70251023 43 17838047466004691783", "81228 2 17980163652385163555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47808, 10, -2 }, { 1055, 10, -2 }, { 401, 10, -2 }, { 174, 10, -2 }, { 1445, 10, -2 }, { 264, 10, -2 }, { -32, 10, -2 }, { -896, 10, -2 }, { 308, 10, -2 }, { -527, 10, -2 }, { 167, 10, -2 }, { -7, 10, -1 }, { 23, 10, -2 }, { -52, 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 { 1032471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2596, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 67, 20, 41, 8, 47, 65, 63, 55, 29, 36, 69, 66, 26, 22, 64, 48, 12, 44, 3, 70, 57, 34, 68, 28, 42, 24, 53, 56, 43, 31, 49, 14, 39, 11, 54, 35, 40, 13, 9, 30, 46, 23, 32, 7, 58, 51, 45, 19, 27, 38, 50, 10, 25, 61, 15, 16, 18, 21, 52, 60, 33, 5, 1, 62, 37, 6, 59, 17, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.73", "20 0.09", "21 -0.15", "22 0.16", "23 -0.15", "24 0.16", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.29", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "6 -0.14", "7 -0.14", "8 0.3", "9 -0.15" } }, { 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 { 7, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 3 20 21 22 23 24 rings", "6 6 9 11 13 15 17 rings", "6 7 10 12 14 16 18 rings" } } }, count { heavy-atom 24, 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 } } }