PC-Compounds ::= { { id { id cid 5281223 }, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, element { o, o, o, 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, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 43 }, aid2 { 4, 5, 9, 59, 22, 82, 5, 6, 11, 7, 10, 8, 12, 13, 9, 44, 45, 9, 46, 47, 48, 49, 50, 51, 14, 52, 53, 54, 55, 56, 57, 58, 15, 60, 16, 17, 61, 62, 63, 18, 64, 20, 65, 21, 23, 26, 27, 28, 66, 22, 67, 68, 24, 69, 25, 29, 25, 70, 71, 30, 72, 73, 74, 75, 76, 77, 31, 32, 33, 78, 79, 80, 81, 83, 84, 85, 35, 86, 34, 87, 36, 37, 38, 88, 89, 90, 91, 39, 92, 40, 93, 41, 94, 42, 95, 42, 96, 43, 97, 98, 99 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 7, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 21, bottom 24, below 69, parity clockwise, type tetrahedral }, planar { left 11, ltop 4, lbottom 52, right 14, rtop 60, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 16, right 17, rtop 64, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 65, right 20, rtop 66, rbottom 28, parity opposite, type planar }, planar { left 28, ltop 20, lbottom 31, right 32, rtop 86, rbottom 35, parity opposite, type planar }, planar { left 29, ltop 23, lbottom 78, right 33, rtop 87, rbottom 34, parity opposite, type planar }, planar { left 34, ltop 33, lbottom 36, right 37, rtop 92, rbottom 39, parity opposite, type planar }, planar { left 35, ltop 32, lbottom 88, right 38, rtop 93, rbottom 40, parity opposite, type planar }, planar { left 39, ltop 37, lbottom 94, right 41, rtop 96, rbottom 42, parity opposite, type planar }, planar { left 40, ltop 38, lbottom 95, right 42, rtop 41, rbottom 43, parity same, type planar } }, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { 120812, 10, -4 }, { 119347, 10, -4 }, { -150702, 10, -4 }, { 110324, 10, -4 }, { 117516, 10, -4 }, { 113397, 10, -4 }, { 128675, 10, -4 }, { 126821, 10, -4 }, { 129019, 10, -4 }, { 11161, 10, -3 }, { 96466, 10, -4 }, { 101696, 10, -4 }, { 114379, 10, -4 }, { 9196, 10, -3 }, { 78297, 10, -4 }, { 77341, 10, -4 }, { 67177, 10, -4 }, { 53463, 10, -4 }, { -127433, 10, -4 }, { 42886, 10, -4 }, { -140607, 10, -4 }, { -138296, 10, -4 }, { -116072, 10, -4 }, { -129005, 10, -4 }, { -117021, 10, -4 }, { -12323, 10, -3 }, { -130811, 10, -4 }, { 28865, 10, -4 }, { -104194, 10, -4 }, { -106669, 10, -4 }, { 27177, 10, -4 }, { 18868, 10, -4 }, { -9172, 10, -3 }, { -79232, 10, -4 }, { 4601, 10, -4 }, { -80409, 10, -4 }, { -67554, 10, -4 }, { -5128, 10, -4 }, { -54116, 10, -4 }, { -19434, 10, -4 }, { -43156, 10, -4 }, { -29236, 10, -4 }, { -26671, 10, -4 }, { 127827, 10, -4 }, { 138187, 10, -4 }, { 12748, 10, -3 }, { 135166, 10, -4 }, { 138792, 10, -4 }, { 106105, 10, -4 }, { 119474, 10, -4 }, { 104781, 10, -4 }, { 89545, 10, -4 }, { 104263, 10, -4 }, { 92636, 10, -4 }, { 9898, 10, -3 }, { 121909, 10, -4 }, { 104895, 10, -4 }, { 117224, 10, -4 }, { 12137, 10, -3 }, { 98894, 10, -4 }, { 7442, 10, -3 }, { 70193, 10, -4 }, { 86925, 10, -4 }, { 68339, 10, -4 }, { 52109, 10, -4 }, { 44618, 10, -4 }, { -145484, 10, -4 }, { -147889, 10, -4 }, { -134135, 10, -4 }, { -134622, 10, -4 }, { -125613, 10, -4 }, { -114652, 10, -4 }, { -120375, 10, -4 }, { -131385, 10, -4 }, { -122884, 10, -4 }, { -139904, 10, -4 }, { -132519, 10, -4 }, { -105791, 10, -4 }, { -100472, 10, -4 }, { -100334, 10, -4 }, { -111636, 10, -4 }, { -148855, 10, -4 }, { 32086, 10, -4 }, { 31153, 10, -4 }, { 16722, 10, -4 }, { 21498, 10, -4 }, { -90286, 10, -4 }, { 1479, 10, -4 }, { -85839, 10, -4 }, { -85754, 10, -4 }, { -70801, 10, -4 }, { -67909, 10, -4 }, { -1835, 10, -4 }, { -5307, 10, -3 }, { -22212, 10, -4 }, { -44549, 10, -4 }, { -31299, 10, -4 }, { -16125, 10, -4 }, { -30883, 10, -4 } }, y { { 8539, 10, -4 }, { -3278, 10, -3 }, { 2129, 10, -3 }, { -115, 10, -4 }, { -2558, 10, -4 }, { -8361, 10, -4 }, { -12437, 10, -4 }, { -16033, 10, -4 }, { -22585, 10, -4 }, { 2074, 10, -4 }, { 4837, 10, -4 }, { -18106, 10, -4 }, { 932, 10, -4 }, { 16535, 10, -4 }, { 21354, 10, -4 }, { 36142, 10, -4 }, { 1381, 10, -3 }, { 18314, 10, -4 }, { -8665, 10, -4 }, { 10126, 10, -4 }, { -571, 10, -4 }, { 14421, 10, -4 }, { -2416, 10, -4 }, { 18981, 10, -4 }, { 10015, 10, -4 }, { -905, 10, -3 }, { -23076, 10, -4 }, { 14161, 10, -4 }, { -10642, 10, -4 }, { 16671, 10, -4 }, { 2875, 10, -3 }, { 5209, 10, -4 }, { -5721, 10, -4 }, { -1327, 10, -3 }, { 7653, 10, -4 }, { -28089, 10, -4 }, { -6552, 10, -4 }, { -1511, 10, -4 }, { -11894, 10, -4 }, { 587, 10, -4 }, { -4193, 10, -4 }, { -858, 10, -3 }, { -23194, 10, -4 }, { -17795, 10, -4 }, { -6972, 10, -4 }, { -23693, 10, -4 }, { -9097, 10, -4 }, { -27553, 10, -4 }, { 11501, 10, -4 }, { 373, 10, -3 }, { -5514, 10, -4 }, { -1699, 10, -4 }, { -25374, 10, -4 }, { -1297, 10, -3 }, { -23705, 10, -4 }, { 8751, 10, -4 }, { 5921, 10, -4 }, { -4734, 10, -4 }, { -36977, 10, -4 }, { 23196, 10, -4 }, { 41507, 10, -4 }, { 38413, 10, -4 }, { 40298, 10, -4 }, { 3185, 10, -4 }, { 28888, 10, -4 }, { -431, 10, -4 }, { -2733, 10, -4 }, { -3685, 10, -4 }, { 1702, 10, -3 }, { 19836, 10, -4 }, { 29154, 10, -4 }, { -15693, 10, -4 }, { 86, 10, -3 }, { -12753, 10, -4 }, { -30202, 10, -4 }, { -26698, 10, -4 }, { -23554, 10, -4 }, { -21131, 10, -4 }, { 9616, 10, -4 }, { 23371, 10, -4 }, { 22743, 10, -4 }, { 30819, 10, -4 }, { 31266, 10, -4 }, { 35115, 10, -4 }, { 31679, 10, -4 }, { -5144, 10, -4 }, { 475, 10, -3 }, { 17864, 10, -4 }, { -29947, 10, -4 }, { -3299, 10, -3 }, { -33192, 10, -4 }, { 419, 10, -3 }, { -11665, 10, -4 }, { -22494, 10, -4 }, { 1094, 10, -3 }, { 644, 10, -3 }, { -26169, 10, -4 }, { -25892, 10, -4 }, { -29357, 10, -4 } }, z { { 5745, 10, -4 }, { 6378, 10, -4 }, { 5982, 10, -4 }, { 1288, 10, -4 }, { 1431, 10, -3 }, { -10994, 10, -4 }, { 15586, 10, -4 }, { -9518, 10, -4 }, { 416, 10, -3 }, { 27224, 10, -4 }, { 2333, 10, -4 }, { -13457, 10, -4 }, { -23259, 10, -4 }, { -2497, 10, -4 }, { -1129, 10, -4 }, { 1547, 10, -4 }, { -2229, 10, -4 }, { -92, 10, -3 }, { 7609, 10, -4 }, { -2161, 10, -4 }, { 6315, 10, -4 }, { 7319, 10, -4 }, { -827, 10, -4 }, { -3851, 10, -4 }, { -6179, 10, -4 }, { 22479, 10, -4 }, { 307, 10, -3 }, { -997, 10, -4 }, { -2431, 10, -4 }, { -14951, 10, -4 }, { 2338, 10, -4 }, { -24, 10, -2 }, { -1798, 10, -4 }, { -3307, 10, -4 }, { -1528, 10, -4 }, { -5868, 10, -4 }, { -2352, 10, -4 }, { -2979, 10, -4 }, { -3531, 10, -4 }, { -2171, 10, -4 }, { -2392, 10, -4 }, { -362, 10, -3 }, { -6338, 10, -4 }, { 25121, 10, -4 }, { 15848, 10, -4 }, { -17352, 10, -4 }, { -11241, 10, -4 }, { 414, 10, -3 }, { 26345, 10, -4 }, { 34674, 10, -4 }, { 31183, 10, -4 }, { 7614, 10, -4 }, { -21252, 10, -4 }, { -16889, 10, -4 }, { -445, 10, -3 }, { -2175, 10, -3 }, { -25504, 10, -4 }, { -32203, 10, -4 }, { 14912, 10, -4 }, { -7584, 10, -4 }, { -7545, 10, -4 }, { 9527, 10, -4 }, { 4887, 10, -4 }, { -4346, 10, -4 }, { 1013, 10, -4 }, { -4212, 10, -4 }, { -3305, 10, -4 }, { 13926, 10, -4 }, { 17113, 10, -4 }, { -13254, 10, -4 }, { -1487, 10, -4 }, { 2405, 10, -3 }, { 26171, 10, -4 }, { 28798, 10, -4 }, { 5595, 10, -4 }, { 802, 10, -3 }, { -7747, 10, -4 }, { -4639, 10, -4 }, { -20541, 10, -4 }, { -9056, 10, -4 }, { -22619, 10, -4 }, { 6586, 10, -4 }, { 11812, 10, -4 }, { -5651, 10, -4 }, { 3563, 10, -4 }, { -4588, 10, -4 }, { 794, 10, -4 }, { 465, 10, -4 }, { -15203, 10, -4 }, { 2349, 10, -4 }, { -6787, 10, -4 }, { -492, 10, -4 }, { -4987, 10, -4 }, { -5494, 10, -4 }, { -17, 10, -3 }, { -435, 10, -4 }, { -15816, 10, -4 }, { -7074, 10, -4 }, { 1688, 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 "005095C700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1174818, 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 { 65974, 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 { "11828042 53 18057892347518086097", "12013929 2 18408885161620322689", "12559415 86 18113618980170959629", "14251920 17 9367347033261884150", "15219723 13 18186798071573992995", "15343295 29 18413105053879889077", "15424357 1 18344146990918928443", "15538507 75 18342740723404045974", "21026386 69 12823026292905032242", "21026386 74 17896325887380886076", "23528521 120 10303816471227336564", "3991529 128 13840265884298159113", "57303763 39 12035737531427301521", "9663363 56 15985387802369167393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86731, 10, -2 }, { 9264, 10, -2 }, { 294, 10, -2 }, { 14, 10, -1 }, { 7224, 10, -2 }, { 36, 10, -2 }, { -46, 10, -2 }, { -1529, 10, -2 }, { -1697, 10, -2 }, { -292, 10, -2 }, { 9, 10, -2 }, { -31, 10, -1 }, { -25, 10, -2 }, { 62, 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 { 1777487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5006, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 41, 116, 125, 84, 107, 52, 117, 69, 145, 68, 139, 6, 97, 48, 27, 12, 58, 144, 43, 98, 49, 81, 87, 53, 18, 121, 63, 151, 96, 30, 1, 3, 132, 17, 60, 137, 111, 67, 141, 15, 28, 105, 39, 122, 126, 71, 46, 131, 34, 62, 133, 77, 45, 129, 64, 42, 85, 94, 153, 127, 78, 102, 134, 29, 136, 5, 89, 73, 33, 138, 10, 152, 90, 143, 54, 88, 76, 61, 24, 112, 103, 100, 66, 108, 40, 70, 22, 25, 154, 110, 14, 93, 31, 16, 114, 8, 26, 91, 23, 101, 47, 149, 72, 82, 109, 51, 56, 57, 83, 38, 55, 59, 20, 155, 128, 65, 19, 44, 118, 135, 11, 140, 50, 99, 123, 35, 124, 32, 36, 148, 21, 9, 80, 13, 7, 150, 86, 92, 106, 142, 115, 130, 120, 95, 146, 75, 79, 119, 74, 113, 4, 156, 37, 147, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.3", "10 0.09", "11 -0.19", "14 -0.15", "15 -0.14", "16 0.14", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.68", "20 -0.15", "22 0.28", "23 -0.14", "24 0.14", "25 -0.28", "28 -0.14", "29 -0.15", "3 -0.68", "30 0.14", "31 0.14", "32 -0.15", "33 -0.15", "34 -0.14", "35 -0.15", "36 0.14", "37 -0.15", "38 -0.15", "39 -0.15", "4 0.09", "40 -0.15", "41 -0.15", "42 -0.14", "43 0.14", "5 -0.04", "52 0.15", "59 0.4", "6 0.09", "60 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.09", "78 0.15", "82 0.4", "86 0.15", "87 0.15", "88 0.15", "9 0.28", "92 0.15", "93 0.15", "94 0.15", "95 0.15", "96 0.15" } }, { 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 { 118, 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 { "13", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 31 hydrophobe", "1 36 hydrophobe", "1 43 hydrophobe", "3 19 26 27 hydrophobe", "3 6 12 13 hydrophobe", "6 19 21 22 23 24 25 rings", "7 1 4 5 6 7 8 9 rings" } } }, count { heavy-atom 43, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 9, bond-chiral-def 9, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }