PC-Compound ::= { id { id cid 444899 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 18, 18, 18, 18, 19, 20, 20, 21 }, aid2 { 22, 54, 22, 4, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 11, 31, 32, 33, 34, 10, 13, 35, 36, 14, 37, 38, 12, 39, 16, 40, 41, 22, 42, 43, 17, 44, 17, 20, 45, 46, 19, 48, 47, 19, 21, 49, 50, 51, 21, 52, 53 }, order { single, single, double, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 5, lbottom 31, right 11, rtop 12, rbottom 39, parity same, type planar }, planar { left 14, ltop 10, lbottom 44, right 17, rtop 15, rbottom 47, parity same, type planar }, planar { left 16, ltop 12, lbottom 48, right 19, rtop 18, rbottom 51, parity same, type planar }, planar { left 20, ltop 15, lbottom 52, right 21, rtop 18, rbottom 53, 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 }, conformers { { x { { -983, 10, -4 }, { -1355, 10, -3 }, { -20825, 10, -4 }, { -34134, 10, -4 }, { -11636, 10, -4 }, { -43014, 10, -4 }, { 1704, 10, -4 }, { -56369, 10, -4 }, { -15028, 10, -4 }, { -307, 10, -4 }, { 13387, 10, -4 }, { 14605, 10, -4 }, { -17171, 10, -4 }, { 3118, 10, -4 }, { 17108, 10, -4 }, { 28983, 10, -4 }, { 10633, 10, -4 }, { 3008, 10, -3 }, { 35889, 10, -4 }, { 31302, 10, -4 }, { 36824, 10, -4 }, { -10617, 10, -4 }, { -22787, 10, -4 }, { -15618, 10, -4 }, { -32253, 10, -4 }, { -39336, 10, -4 }, { -1653, 10, -3 }, { -10663, 10, -4 }, { -37969, 10, -4 }, { -44818, 10, -4 }, { 1766, 10, -4 }, { -61847, 10, -4 }, { -62561, 10, -4 }, { -54946, 10, -4 }, { -18891, 10, -4 }, { -20834, 10, -4 }, { 3496, 10, -4 }, { 5408, 10, -4 }, { 22453, 10, -4 }, { 8848, 10, -4 }, { 1022, 10, -3 }, { -13182, 10, -4 }, { -2785, 10, -3 }, { -1026, 10, -4 }, { 17234, 10, -4 }, { 11037, 10, -4 }, { 12305, 10, -4 }, { 34039, 10, -4 }, { 32002, 10, -4 }, { 1926, 10, -3 }, { 46292, 10, -4 }, { 37851, 10, -4 }, { 47379, 10, -4 }, { 3292, 10, -4 } }, y { { -20287, 10, -4 }, { -4083, 10, -4 }, { 1854, 10, -3 }, { 16686, 10, -4 }, { 28901, 10, -4 }, { 6476, 10, -4 }, { 3018, 10, -3 }, { 4809, 10, -4 }, { -25433, 10, -4 }, { -26532, 10, -4 }, { 27406, 10, -4 }, { 22683, 10, -4 }, { -27122, 10, -4 }, { -26193, 10, -4 }, { -5419, 10, -4 }, { 2131, 10, -3 }, { -17173, 10, -4 }, { -3011, 10, -4 }, { 9839, 10, -4 }, { -8386, 10, -4 }, { -7298, 10, -4 }, { -1589, 10, -3 }, { 21518, 10, -4 }, { 8889, 10, -4 }, { 1342, 10, -3 }, { 26323, 10, -4 }, { 38715, 10, -4 }, { 26492, 10, -4 }, { -3228, 10, -4 }, { 9686, 10, -4 }, { 33545, 10, -4 }, { 1428, 10, -3 }, { -2518, 10, -4 }, { 1297, 10, -4 }, { -15723, 10, -4 }, { -33101, 10, -4 }, { -36131, 10, -4 }, { -18979, 10, -4 }, { 28632, 10, -4 }, { 1354, 10, -3 }, { 30214, 10, -4 }, { -36753, 10, -4 }, { -27028, 10, -4 }, { -34353, 10, -4 }, { 2868, 10, -4 }, { -1778, 10, -4 }, { -18421, 10, -4 }, { 3019, 10, -3 }, { -10751, 10, -4 }, { -2852, 10, -4 }, { 9775, 10, -4 }, { -11563, 10, -4 }, { -9845, 10, -4 }, { -12895, 10, -4 } }, z { { 29613, 10, -4 }, { 19797, 10, -4 }, { -9263, 10, -4 }, { -1912, 10, -4 }, { -271, 10, -3 }, { -9039, 10, -4 }, { -949, 10, -3 }, { -1964, 10, -4 }, { -1502, 10, -4 }, { -5605, 10, -4 }, { -351, 10, -3 }, { 10684, 10, -4 }, { 13518, 10, -4 }, { -20257, 10, -4 }, { -20011, 10, -4 }, { 14749, 10, -4 }, { -26757, 10, -4 }, { 8746, 10, -4 }, { 13883, 10, -4 }, { -16146, 10, -4 }, { -3962, 10, -4 }, { 21137, 10, -4 }, { -19643, 10, -4 }, { -9704, 10, -4 }, { 838, 10, -3 }, { -1337, 10, -4 }, { -3098, 10, -4 }, { 7923, 10, -4 }, { -9508, 10, -4 }, { -19365, 10, -4 }, { -19823, 10, -4 }, { -1636, 10, -4 }, { -7233, 10, -4 }, { 8306, 10, -4 }, { -4777, 10, -4 }, { -6772, 10, -4 }, { -1841, 10, -4 }, { -178, 10, -4 }, { -94, 10, -2 }, { 1232, 10, -3 }, { 17365, 10, -4 }, { 16895, 10, -4 }, { 15952, 10, -4 }, { -26154, 10, -4 }, { -27208, 10, -4 }, { -11701, 10, -4 }, { -37425, 10, -4 }, { 1846, 10, -3 }, { 16292, 10, -4 }, { 7712, 10, -4 }, { 17044, 10, -4 }, { -24252, 10, -4 }, { -3077, 10, -4 }, { 34439, 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 "0006C9E300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 112385, 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 { 30505, 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 { "10816530 23 17556275595369305321", "12422481 6 18122086435966686627", "13402501 40 18343021056114518020", "13965767 371 17336487687605168096", "14251757 17 18059294266963737415", "14251764 3 18410295783245918235", "14251764 38 18196646513767737519", "15406563 5 7996814547659378681", "20905425 154 17831285117190428593", "238 59 17846787264985412230", "35225 105 17894901910891134430", "4409770 3 17981074954251392990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44101, 10, -2 }, { 7, 10, 0 }, { 436, 10, -2 }, { 259, 10, -2 }, { 647, 10, -2 }, { 39, 10, -2 }, { -67, 10, -2 }, { 254, 10, -2 }, { 2, 10, -1 }, { 25, 10, -2 }, { 38, 10, -2 }, { -87, 10, -2 }, { -189, 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 { 829998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2716, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 54, 102, 35, 154, 142, 6, 147, 61, 3, 58, 47, 75, 92, 8, 126, 114, 135, 56, 57, 111, 94, 117, 50, 144, 122, 99, 49, 97, 98, 106, 67, 91, 151, 1, 79, 63, 25, 95, 36, 145, 84, 59, 143, 146, 82, 123, 155, 4, 42, 131, 128, 44, 64, 121, 17, 65, 26, 21, 153, 83, 28, 156, 152, 139, 46, 34, 45, 70, 96, 133, 24, 90, 55, 76, 60, 118, 74, 51, 129, 31, 110, 148, 136, 137, 100, 38, 138, 113, 105, 9, 15, 80, 88, 66, 48, 23, 150, 52, 33, 120, 125, 29, 62, 20, 11, 32, 27, 18, 109, 140, 22, 112, 127, 7, 85, 78, 68, 71, 10, 124, 119, 40, 93, 13, 77, 101, 69, 115, 116, 30, 72, 37, 130, 134, 2, 108, 14, 107, 16, 86, 104, 141, 12, 19, 87, 39, 73, 41, 43, 53, 132, 89, 149, 103, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.65", "10 0.14", "11 -0.29", "12 0.28", "13 0.06", "14 -0.29", "15 0.28", "16 -0.29", "17 -0.29", "18 0.28", "19 -0.29", "2 -0.57", "20 -0.29", "21 -0.29", "22 0.66", "31 0.15", "39 0.15", "44 0.15", "47 0.15", "48 0.15", "5 0.14", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "7 -0.29" } }, { 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 { 14, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 22 anion", "4 9 10 13 14 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }