PC-Compounds ::= { { id { id cid 985988 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 20, 31, 26, 32, 27, 33, 8, 9, 12, 10, 11, 14, 12, 16, 16, 19, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 15, 16, 17, 18, 42, 20, 22, 19, 21, 24, 43, 44, 25, 45, 46, 23, 28, 26, 47, 29, 48, 27, 49, 50, 51, 52, 53, 54, 55, 27, 30, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, 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, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -48491, 10, -4 }, { 42134, 10, -4 }, { 61743, 10, -4 }, { -144, 10, -3 }, { -29208, 10, -4 }, { 5216, 10, -4 }, { 28524, 10, -4 }, { -10163, 10, -4 }, { -7252, 10, -4 }, { -23289, 10, -4 }, { -20284, 10, -4 }, { 8809, 10, -4 }, { 119, 10, -2 }, { -42944, 10, -4 }, { 2196, 10, -3 }, { 15499, 10, -4 }, { 5227, 10, -4 }, { 2806, 10, -4 }, { 31764, 10, -4 }, { -5259, 10, -3 }, { 25466, 10, -4 }, { -47747, 10, -4 }, { 45044, 10, -4 }, { 14349, 10, -4 }, { 9181, 10, -4 }, { 38814, 10, -4 }, { 48612, 10, -4 }, { -66246, 10, -4 }, { -61402, 10, -4 }, { -70651, 10, -4 }, { -47038, 10, -4 }, { 42513, 10, -4 }, { 69185, 10, -4 }, { -12206, 10, -4 }, { -5339, 10, -4 }, { -308, 10, -4 }, { -927, 10, -3 }, { -29931, 10, -4 }, { -21449, 10, -4 }, { -1808, 10, -3 }, { -25009, 10, -4 }, { 21197, 10, -4 }, { 2295, 10, -4 }, { -3981, 10, -4 }, { -6738, 10, -4 }, { 432, 10, -4 }, { 1798, 10, -3 }, { -40856, 10, -4 }, { 52851, 10, -4 }, { 23651, 10, -4 }, { 9366, 10, -4 }, { 16867, 10, -4 }, { 18807, 10, -4 }, { 10787, 10, -4 }, { 2645, 10, -4 }, { -7351, 10, -3 }, { -64836, 10, -4 }, { -81283, 10, -4 }, { -3963, 10, -3 }, { -56651, 10, -4 }, { -43572, 10, -4 }, { 4536, 10, -3 }, { 32647, 10, -4 }, { 49939, 10, -4 }, { 69438, 10, -4 }, { 79427, 10, -4 }, { 64879, 10, -4 } }, y { { -16735, 10, -4 }, { -33684, 10, -4 }, { -14102, 10, -4 }, { -8071, 10, -4 }, { -6705, 10, -4 }, { 14237, 10, -4 }, { 19911, 10, -4 }, { -8345, 10, -4 }, { -14759, 10, -4 }, { -1186, 10, -4 }, { -7774, 10, -4 }, { 1263, 10, -4 }, { 37377, 10, -4 }, { -4871, 10, -4 }, { -314, 10, -3 }, { 22601, 10, -4 }, { 41598, 10, -4 }, { 41265, 10, -4 }, { 6862, 10, -4 }, { -9893, 10, -4 }, { -16753, 10, -4 }, { 2155, 10, -4 }, { 2844, 10, -4 }, { 39986, 10, -4 }, { 3861, 10, -3 }, { -20484, 10, -4 }, { -10673, 10, -4 }, { -7997, 10, -4 }, { 4051, 10, -4 }, { -1023, 10, -4 }, { -3086, 10, -3 }, { -40118, 10, -4 }, { -15588, 10, -4 }, { -18775, 10, -4 }, { -3646, 10, -4 }, { -1479, 10, -3 }, { -25244, 10, -4 }, { -1985, 10, -4 }, { 9525, 10, -4 }, { 2252, 10, -4 }, { -13588, 10, -4 }, { 43157, 10, -4 }, { 52152, 10, -4 }, { 35873, 10, -4 }, { 3588, 10, -3 }, { 51957, 10, -4 }, { -24587, 10, -4 }, { 6382, 10, -4 }, { 10389, 10, -4 }, { 456, 10, -2 }, { 43769, 10, -4 }, { 29484, 10, -4 }, { 43745, 10, -4 }, { 27918, 10, -4 }, { 42277, 10, -4 }, { -11912, 10, -4 }, { 9508, 10, -4 }, { 463, 10, -4 }, { -33306, 10, -4 }, { -35492, 10, -4 }, { -34837, 10, -4 }, { -50563, 10, -4 }, { -3983, 10, -3 }, { -35376, 10, -4 }, { -6148, 10, -4 }, { -18388, 10, -4 }, { -23488, 10, -4 } }, z { { -16883, 10, -4 }, { 1195, 10, -4 }, { 3269, 10, -4 }, { -2691, 10, -4 }, { 1232, 10, -4 }, { -1803, 10, -4 }, { 481, 10, -4 }, { -14463, 10, -4 }, { 8954, 10, -4 }, { -1109, 10, -3 }, { 12885, 10, -4 }, { -16, 10, -2 }, { -883, 10, -4 }, { 3238, 10, -4 }, { -395, 10, -4 }, { -736, 10, -4 }, { -14173, 10, -4 }, { 10998, 10, -4 }, { 648, 10, -4 }, { -583, 10, -3 }, { -208, 10, -4 }, { 14545, 10, -4 }, { 1871, 10, -4 }, { -26278, 10, -4 }, { 24587, 10, -4 }, { 1024, 10, -4 }, { 2064, 10, -4 }, { -3704, 10, -4 }, { 16669, 10, -4 }, { 7545, 10, -4 }, { -15584, 10, -4 }, { 13923, 10, -4 }, { -8805, 10, -4 }, { -17182, 10, -4 }, { -23116, 10, -4 }, { 17437, 10, -4 }, { 6427, 10, -4 }, { -19743, 10, -4 }, { -9563, 10, -4 }, { 16759, 10, -4 }, { 20896, 10, -4 }, { 106, 10, -4 }, { -13533, 10, -4 }, { -1585, 10, -3 }, { 10442, 10, -4 }, { 10363, 10, -4 }, { -1087, 10, -4 }, { 21818, 10, -4 }, { 2705, 10, -4 }, { -24949, 10, -4 }, { -35261, 10, -4 }, { -28041, 10, -4 }, { 2547, 10, -3 }, { 26272, 10, -4 }, { 32568, 10, -4 }, { -10773, 10, -4 }, { 2541, 10, -3 }, { 9194, 10, -4 }, { -7905, 10, -4 }, { -13142, 10, -4 }, { -25161, 10, -4 }, { 12397, 10, -4 }, { 18656, 10, -4 }, { 20416, 10, -4 }, { -14341, 10, -4 }, { -6195, 10, -4 }, { -1504, 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 "000F0B8400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1503188, 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 { 61083, 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 { "102385 1 17757841400084120106", "10673678 19 16952558989785796108", "10688039 33 18187930521622147924", "10763959 59 18259980488273087445", "11331351 85 18059584537690721796", "11456790 92 18337687334689850449", "11991303 11 17177718848773615940", "12107183 9 18271251530487405065", "12166972 35 18413110580405676705", "12236239 1 17847061103278389310", "12422481 6 17772758160615029563", "12516196 113 18410855438896470802", "12788726 201 18190174590874333426", "13540713 5 17901111816170799786", "13590594 115 18408886205303124561", "13692114 37 17192075159308004737", "13726171 33 14129327448074909447", "13782708 43 17530956973739363403", "14068700 675 18131072631839527680", "14681490 219 18262236608227669434", "14849402 71 18269276940062798353", "14955137 171 18272934955218437582", "15021287 119 18411704292417601371", "15082195 135 17828478407675940831", "15183329 4 18413102849491196767", "15347590 135 18339625760820522530", "15419008 47 17531245046212628389", "15775530 1 17609510667015237746", "15849732 13 17846780697727261207", "16993438 75 18047188558407406085", "17492 89 17975973160285443114", "17980427 23 17704070707624602765", "17980427 26 17555998527272003212", "1813 80 18340498772024081014", "19301679 30 18124598583048393050", "20642791 178 17683811278307816964", "21033648 29 17386552679199389717", "21049683 271 18261117396027986140", "21478907 32 18191866726099533890", "21641784 216 18042986298101108916", "21792961 116 17749108847398737610", "22033318 11 18124906498455390465", "23559900 14 18190739924149325905", "24771293 8 18271516602973423904", "249057 25 18130796694225336273", "249057 3 18343301470909695479", "283562 15 18264208003038800514", "345986 75 18264758870848396010", "4015057 19 18336545036123065339", "4073 2 18261959664362770139", "513532 50 17416983900580673852", "5219985 9 18409448064360635268", "57724786 102 17823707550057642085", "67856867 119 18058445577373608737", "6823239 73 15357981221921933085", "9981440 41 17405133514563996553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 1527, 10, -2 }, { 52, 10, -1 }, { 174, 10, -2 }, { 126, 10, -1 }, { 523, 10, -2 }, { 15, 10, -2 }, { -1359, 10, -2 }, { -102, 10, -2 }, { -602, 10, -2 }, { 21, 10, -2 }, { 102, 10, -2 }, { 125, 10, -2 }, { -225, 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 { 136616, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3571, 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, 25, 28, 34, 21, 30, 24, 18, 40, 11, 31, 17, 6, 4, 29, 47, 5, 26, 15, 13, 43, 8, 22, 46, 38, 42, 35, 19, 9, 48, 16, 45, 20, 49, 27, 44, 36, 14, 7, 23, 33, 32, 39, 37, 3, 41, 12, 10, 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 { "34", "1 -0.36", "10 0.37", "11 0.37", "12 0.41", "13 0.14", "14 0.1", "16 0.48", "19 0.31", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "33 0.28", "4 -0.84", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "56 0.15", "57 0.15", "58 0.15", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 92, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 25 hydrophobe", "1 3 acceptor", "1 5 cation", "3 4 6 12 cation", "3 6 7 16 cation", "6 14 20 22 28 29 30 rings", "6 15 19 21 23 26 27 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 15 16 19 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 } } }