PC-Compound ::= { id { id cid 2179847 }, 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 }, element { o, o, o, o, o, o, o, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value -1 }, { aid 11, value 1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 28, 28, 28, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 14, 15, 27, 29, 11, 11, 12, 12, 13, 15, 17, 27, 47, 21, 29, 48, 30, 31, 14, 18, 19, 16, 22, 23, 18, 20, 40, 20, 41, 42, 24, 25, 24, 43, 25, 44, 45, 46, 27, 30, 32, 29, 31, 33, 34, 36, 35, 49, 38, 50, 37, 51, 37, 52, 39, 53, 54, 39, 55, 56 }, order { single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 4204, 10, -4 }, { 55635, 10, -4 }, { -60053, 10, -4 }, { 87513, 10, -4 }, { 67207, 10, -4 }, { -89354, 10, -4 }, { -69215, 10, -4 }, { 8529, 10, -4 }, { 57038, 10, -4 }, { -565, 10, -2 }, { 7962, 10, -3 }, { -81538, 10, -4 }, { 20333, 10, -4 }, { 17725, 10, -4 }, { -555, 10, -4 }, { -14838, 10, -4 }, { 43703, 10, -4 }, { 33631, 10, -4 }, { 2742, 10, -3 }, { 40633, 10, -4 }, { -42632, 10, -4 }, { -20857, 10, -4 }, { -22802, 10, -4 }, { -34724, 10, -4 }, { -36671, 10, -4 }, { 76858, 10, -4 }, { 62096, 10, -4 }, { -78849, 10, -4 }, { -6419, 10, -3 }, { 84934, 10, -4 }, { -8684, 10, -3 }, { 82033, 10, -4 }, { -84011, 10, -4 }, { 98746, 10, -4 }, { 95846, 10, -4 }, { -100554, 10, -4 }, { 104203, 10, -4 }, { -97726, 10, -4 }, { -105998, 10, -4 }, { 35232, 10, -4 }, { 24939, 10, -4 }, { 48593, 10, -4 }, { -14889, 10, -4 }, { -18545, 10, -4 }, { -3858, 10, -3 }, { -42716, 10, -4 }, { 6385, 10, -3 }, { -61576, 10, -4 }, { 75589, 10, -4 }, { -77633, 10, -4 }, { 105599, 10, -4 }, { 100094, 10, -4 }, { -107337, 10, -4 }, { 114958, 10, -4 }, { -101964, 10, -4 }, { -116676, 10, -4 } }, y { { 5893, 10, -4 }, { -577, 10, -4 }, { -9491, 10, -4 }, { -292, 10, -2 }, { -20914, 10, -4 }, { 25834, 10, -4 }, { 17112, 10, -4 }, { 197, 10, -4 }, { 5845, 10, -4 }, { -2991, 10, -4 }, { -19719, 10, -4 }, { 16161, 10, -4 }, { 2904, 10, -4 }, { 6392, 10, -4 }, { 2117, 10, -4 }, { 806, 10, -4 }, { 5995, 10, -4 }, { 2666, 10, -4 }, { 9746, 10, -4 }, { 946, 10, -3 }, { -1725, 10, -4 }, { -3004, 10, -4 }, { 3342, 10, -4 }, { -4267, 10, -4 }, { 208, 10, -3 }, { 3709, 10, -4 }, { 2682, 10, -4 }, { -7416, 10, -4 }, { -6674, 10, -4 }, { -7172, 10, -4 }, { 3669, 10, -4 }, { 15885, 10, -4 }, { -1954, 10, -3 }, { -5839, 10, -4 }, { 17217, 10, -4 }, { 2603, 10, -4 }, { 6357, 10, -4 }, { -20606, 10, -4 }, { -9535, 10, -4 }, { -97, 10, -4 }, { 12412, 10, -4 }, { 12011, 10, -4 }, { -5033, 10, -4 }, { 633, 10, -3 }, { -7247, 10, -4 }, { 4093, 10, -4 }, { 8392, 10, -4 }, { -1008, 10, -4 }, { 24388, 10, -4 }, { -28205, 10, -4 }, { -14055, 10, -4 }, { 26714, 10, -4 }, { 10989, 10, -4 }, { 7401, 10, -4 }, { -30057, 10, -4 }, { -10372, 10, -4 } }, z { { -19984, 10, -4 }, { 17007, 10, -4 }, { 17816, 10, -4 }, { -435, 10, -4 }, { 52, 10, -3 }, { 12045, 10, -4 }, { 12558, 10, -4 }, { 1523, 10, -4 }, { -5564, 10, -4 }, { -4499, 10, -4 }, { 1784, 10, -4 }, { 10479, 10, -4 }, { -4966, 10, -4 }, { -18135, 10, -4 }, { -7789, 10, -4 }, { -6953, 10, -4 }, { -9699, 10, -4 }, { -525, 10, -4 }, { -27506, 10, -4 }, { -22915, 10, -4 }, { -5313, 10, -4 }, { 5075, 10, -4 }, { -18155, 10, -4 }, { 5892, 10, -4 }, { -17336, 10, -4 }, { 8506, 10, -4 }, { 7107, 10, -4 }, { 4269, 10, -4 }, { 6622, 10, -4 }, { 5882, 10, -4 }, { 62, 10, -2 }, { 12486, 10, -4 }, { 118, 10, -4 }, { 7294, 10, -4 }, { 13899, 10, -4 }, { 3889, 10, -4 }, { 11303, 10, -4 }, { -2193, 10, -4 }, { -307, 10, -4 }, { 9771, 10, -4 }, { -37703, 10, -4 }, { -29886, 10, -4 }, { 13939, 10, -4 }, { -27702, 10, -4 }, { 15538, 10, -4 }, { -26145, 10, -4 }, { -12689, 10, -4 }, { -13098, 10, -4 }, { 14525, 10, -4 }, { -1372, 10, -4 }, { 5369, 10, -4 }, { 1702, 10, -3 }, { 5242, 10, -4 }, { 12404, 10, -4 }, { -546, 10, -3 }, { -2108, 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 "0021430700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1420228, 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 { 76411, 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 16845856801693987542", "10930396 42 17989486334220353597", "11456790 92 18260837011751831497", "11607047 141 17275106095389124550", "11672396 167 11458964479045701232", "12522641 24 18187643652530841632", "12741549 16 18410853287440297557", "12758862 56 15068622738229446541", "12838862 33 14979950341957173901", "13740195 50 18202561796104764505", "13947947 74 13470693646107617111", "14344974 52 10447920685551033287", "15061470 23 18343298175984211417", "15064986 266 14923942341463350421", "15065858 18 18342736312593841747", "15247644 1 17894348899983478667", "15510794 2 18259981565808504126", "16067689 302 17968091972633023226", "16728433 110 14851605506222173292", "1818759 1 15647054858687740232", "19302320 297 16845287285274005112", "19315958 150 16486979496596614316", "20105231 36 18041277682965215970", "20580484 106 18342734126318351379", "21267235 1 16298385764315359372", "21362267 313 18130514020045245690", "21792961 116 14851597792186524967", "21895431 317 17095512981581443242", "232437 2 16443059508788063184", "24893992 56 13758348994863029094", "306946 40 17489304149670899113", "3383291 50 17312822684603870762", "3991529 128 16343705473844849880", "439807 62 14851604389119206288", "44389302 135 17895185607136616882", "54039377 194 16443343165650391084", "5719381 82 15719106964058137552", "6081469 158 14201392794059138566", "6201320 215 18129662977257203209", "9663363 56 16226043410816530400", "9937071 3 17894633655850433642", "9962374 69 16950562237292251294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73661, 10, -2 }, { 4488, 10, -2 }, { 184, 10, -2 }, { 175, 10, -2 }, { 1056, 10, -2 }, { 131, 10, -2 }, { -29, 10, -2 }, { -2328, 10, -2 }, { -312, 10, -2 }, { -176, 10, -2 }, { 31, 10, -2 }, { 15, 10, -2 }, { -7, 10, -1 }, { 6, 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 { 1655171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3863, 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, 29, 20, 28, 9, 24, 13, 8, 30, 21, 4, 33, 25, 14, 23, 11, 32, 22, 7, 16, 18, 31, 15, 19, 3, 27, 6, 12, 10, 17, 26, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "56", "1 -0.28", "10 -0.55", "11 0.91", "12 0.91", "13 0.23", "14 0.14", "15 0.43", "16 0.05", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 0.54", "28 0.09", "29 0.54", "3 -0.57", "30 0.13", "31 0.13", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.37", "49 0.15", "5 -0.52", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.52", "7 -0.52", "8 -0.57", "9 -0.55" } }, { 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 { 9, 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 { "15", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 1 8 13 14 15 rings", "6 13 14 17 18 19 20 rings", "6 16 21 22 23 24 25 rings", "6 26 30 32 34 35 37 rings", "6 28 31 33 36 38 39 rings" } } }, count { heavy-atom 39, 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 8 } }