PC-Compounds ::= { { id { id cid 55684804 }, 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 }, element { s, s, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 3, 4, 7, 16, 18, 25, 15, 29, 32, 13, 14, 15, 18, 46, 18, 24, 11, 12, 15, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 17, 44, 45, 19, 20, 21, 47, 22, 48, 23, 49, 23, 50, 51, 25, 26, 52, 27, 28, 30, 53, 31, 54, 30, 31, 55, 56, 33, 57, 58, 34, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 58876, 10, -4 }, { -2408, 10, -3 }, { 62583, 10, -4 }, { 62097, 10, -4 }, { -4229, 10, -4 }, { -89704, 10, -4 }, { 42096, 10, -4 }, { -5514, 10, -4 }, { -29144, 10, -4 }, { 1572, 10, -3 }, { 21764, 10, -4 }, { 21663, 10, -4 }, { 36999, 10, -4 }, { 369, 10, -2 }, { 861, 10, -4 }, { 65185, 10, -4 }, { 80137, 10, -4 }, { -19424, 10, -4 }, { 87146, 10, -4 }, { 87054, 10, -4 }, { 101071, 10, -4 }, { 100981, 10, -4 }, { 107988, 10, -4 }, { -41215, 10, -4 }, { -40492, 10, -4 }, { -53677, 10, -4 }, { -64554, 10, -4 }, { -54908, 10, -4 }, { -77892, 10, -4 }, { -76662, 10, -4 }, { -67015, 10, -4 }, { -10161, 10, -3 }, { -112993, 10, -4 }, { -126009, 10, -4 }, { 18106, 10, -4 }, { 18603, 10, -4 }, { 18011, 10, -4 }, { 1782, 10, -3 }, { 18667, 10, -4 }, { 40907, 10, -4 }, { 40059, 10, -4 }, { 40157, 10, -4 }, { 40639, 10, -4 }, { 61899, 10, -4 }, { 61555, 10, -4 }, { 127, 10, -4 }, { 81953, 10, -4 }, { 8173, 10, -3 }, { 106532, 10, -4 }, { 106368, 10, -4 }, { 118831, 10, -4 }, { -48375, 10, -4 }, { -63908, 10, -4 }, { -46588, 10, -4 }, { -84784, 10, -4 }, { -67921, 10, -4 }, { -100514, 10, -4 }, { -103919, 10, -4 }, { -110356, 10, -4 }, { -114296, 10, -4 }, { -129011, 10, -4 }, { -125043, 10, -4 }, { -134018, 10, -4 } }, y { { 11003, 10, -4 }, { -31244, 10, -4 }, { 22743, 10, -4 }, { 9657, 10, -4 }, { 10979, 10, -4 }, { 1402, 10, -3 }, { 8198, 10, -4 }, { -1229, 10, -3 }, { -6192, 10, -4 }, { -1518, 10, -4 }, { -4163, 10, -4 }, { 11165, 10, -4 }, { -4564, 10, -4 }, { 10541, 10, -4 }, { -27, 10, -4 }, { -3241, 10, -4 }, { -2694, 10, -4 }, { -1486, 10, -3 }, { 6441, 10, -4 }, { -11329, 10, -4 }, { 6942, 10, -4 }, { -10829, 10, -4 }, { -1693, 10, -4 }, { -12899, 10, -4 }, { -26527, 10, -4 }, { -5998, 10, -4 }, { -1254, 10, -3 }, { 7268, 10, -4 }, { 7452, 10, -4 }, { -5816, 10, -4 }, { 13994, 10, -4 }, { 6169, 10, -4 }, { 14806, 10, -4 }, { 7045, 10, -4 }, { -9933, 10, -4 }, { 3667, 10, -4 }, { -13648, 10, -4 }, { 126, 10, -2 }, { 20016, 10, -4 }, { -5934, 10, -4 }, { -13094, 10, -4 }, { 2519, 10, -4 }, { 20056, 10, -4 }, { -3128, 10, -4 }, { -12316, 10, -4 }, { -20628, 10, -4 }, { 13104, 10, -4 }, { -18485, 10, -4 }, { 14023, 10, -4 }, { -17551, 10, -4 }, { -1309, 10, -4 }, { -3389, 10, -3 }, { -22791, 10, -4 }, { 12567, 10, -4 }, { -11167, 10, -4 }, { 24324, 10, -4 }, { -2406, 10, -4 }, { 258, 10, -3 }, { 18815, 10, -4 }, { 23512, 10, -4 }, { 3249, 10, -4 }, { -1457, 10, -4 }, { 13501, 10, -4 } }, z { { -5729, 10, -4 }, { 5666, 10, -4 }, { 1853, 10, -4 }, { -19759, 10, -4 }, { 736, 10, -4 }, { -452, 10, -3 }, { -3653, 10, -4 }, { 3988, 10, -4 }, { 1797, 10, -4 }, { 3687, 10, -4 }, { -10109, 10, -4 }, { 9835, 10, -4 }, { -9476, 10, -4 }, { 10141, 10, -4 }, { 2593, 10, -4 }, { 2755, 10, -4 }, { 2089, 10, -4 }, { 3579, 10, -4 }, { 9961, 10, -4 }, { -6405, 10, -4 }, { 934, 10, -3 }, { -7025, 10, -4 }, { 847, 10, -4 }, { 2087, 10, -4 }, { 4077, 10, -4 }, { 399, 10, -4 }, { -5386, 10, -4 }, { 4529, 10, -4 }, { -2914, 10, -4 }, { -7043, 10, -4 }, { 2872, 10, -4 }, { -4053, 10, -4 }, { 1163, 10, -4 }, { 2078, 10, -4 }, { 10331, 10, -4 }, { -17132, 10, -4 }, { -14138, 10, -4 }, { 20007, 10, -4 }, { 4064, 10, -4 }, { -19608, 10, -4 }, { -3335, 10, -4 }, { 16846, 10, -4 }, { 14047, 10, -4 }, { 13177, 10, -4 }, { -211, 10, -3 }, { 5432, 10, -4 }, { 16793, 10, -4 }, { -12613, 10, -4 }, { 15505, 10, -4 }, { -1364, 10, -3 }, { 371, 10, -4 }, { 4816, 10, -4 }, { -8944, 10, -4 }, { 9106, 10, -4 }, { -11874, 10, -4 }, { 6118, 10, -4 }, { 2714, 10, -4 }, { -14149, 10, -4 }, { 11024, 10, -4 }, { -5375, 10, -4 }, { -7741, 10, -4 }, { 8905, 10, -4 }, { 5815, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0351AEC400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768668, 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 { 50765, 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 { "10 15 9223236239180217076", "10162869 55 14117515459392768122", "10165383 225 18334292055620400755", "10580692 12 18335701611772197594", "106641 1 10375870775515650330", "10674148 151 18114177562674942528", "10883706 142 17240484711275175939", "11135926 11 18186794794846469278", "11409948 35 18339922598758580350", "11410812 94 15267069108681838051", "11973864 48 11314301733397939360", "12013929 2 18272934908833718130", "12120059 9 17418378004400047678", "12664476 115 18131067130740931569", "12758862 11 18272647986767540024", "13885169 127 18413390930390696712", "13947947 74 18272373049670310089", "14040221 8 18260554411989224108", "14251764 46 18410572885639829861", "14344974 52 18060133272198808777", "14428016 86 18408605851723633209", "14918687 75 12324250481824226073", "15065858 18 17917427653460903610", "15152005 290 18409448090737314823", "15326923 82 13254792443006821722", "15347591 1 18121220046177591546", "15890870 6 18407758128427591937", "16087824 20 18408321060447075285", "17686467 74 10879992454030030602", "18335252 98 8214148460562815568", "19841028 212 18335137546014594594", "20105231 36 11963386336902016480", "21792934 111 17988918995074366864", "249057 3 17894912958232743830", "3092352 35 17385724712573432107", "3986486 107 17418372468772446857", "4874694 18 18344146981681044238", "5381727 24 18040999566573686283", "58083652 198 16630529587588958946", "6126387 218 17989487424962673010", "9663363 56 16415759721860719432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66898, 10, -2 }, { 4649, 10, -2 }, { 205, 10, -2 }, { 99, 10, -2 }, { 228, 10, -1 }, { 113, 10, -2 }, { -15, 10, -2 }, { -149, 10, -1 }, { -239, 10, -2 }, { 219, 10, -2 }, { 3, 10, -1 }, { -137, 10, -2 }, { -8, 10, -2 }, { 84, 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 { 1397181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 22, 5, 14, 39, 36, 31, 15, 27, 11, 40, 41, 21, 26, 13, 34, 29, 44, 32, 33, 18, 42, 38, 4, 17, 8, 12, 10, 35, 6, 9, 43, 30, 25, 23, 19, 3, 1, 24, 28, 20, 37, 7, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.33", "10 0.06", "13 0.36", "14 0.36", "15 0.57", "16 0.25", "17 -0.14", "18 0.44", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.17", "25 -0.11", "26 0.05", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.65", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.36", "7 -0.85", "8 -0.49", "9 -0.57" } }, { 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 { 112, 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 { "10", "1 3 acceptor", "1 34 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 2 9 18 24 25 rings", "6 17 19 20 21 22 23 rings", "6 26 27 28 29 30 31 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 5 } } }