PC-Compounds ::= { { id { id cid 2179857 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 39, 40, 40, 41 }, aid2 { 23, 28, 7, 9, 42, 8, 9, 11, 23, 46, 20, 28, 52, 8, 12, 13, 10, 21, 22, 12, 16, 43, 16, 44, 15, 18, 29, 23, 27, 45, 19, 24, 32, 30, 33, 28, 31, 25, 26, 25, 47, 26, 48, 34, 36, 49, 50, 35, 51, 38, 53, 35, 54, 37, 55, 40, 56, 39, 58, 37, 57, 59, 41, 60, 61, 39, 62, 63, 41, 64, 65 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 53167, 10, -4 }, { -57585, 10, -4 }, { 7841, 10, -4 }, { 4985, 10, -4 }, { 56817, 10, -4 }, { -56447, 10, -4 }, { 20422, 10, -4 }, { 18373, 10, -4 }, { -1034, 10, -4 }, { -15239, 10, -4 }, { 43947, 10, -4 }, { 33034, 10, -4 }, { 2945, 10, -3 }, { 83166, 10, -4 }, { 75207, 10, -4 }, { 42209, 10, -4 }, { -84955, 10, -4 }, { 97009, 10, -4 }, { -77652, 10, -4 }, { -42499, 10, -4 }, { -24216, 10, -4 }, { -19999, 10, -4 }, { 60589, 10, -4 }, { -99084, 10, -4 }, { -37949, 10, -4 }, { -33733, 10, -4 }, { 80301, 10, -4 }, { -63068, 10, -4 }, { 7795, 10, -3 }, { 102226, 10, -4 }, { -84183, 10, -4 }, { -78549, 10, -4 }, { 105229, 10, -4 }, { -105493, 10, -4 }, { 93914, 10, -4 }, { -10639, 10, -3 }, { -98076, 10, -4 }, { 86264, 10, -4 }, { 99878, 10, -4 }, { -85966, 10, -4 }, { -9986, 10, -3 }, { 5653, 10, -4 }, { 33585, 10, -4 }, { 28203, 10, -4 }, { 50796, 10, -4 }, { 6432, 10, -3 }, { -20719, 10, -4 }, { -13269, 10, -4 }, { -44858, 10, -4 }, { -36622, 10, -4 }, { 73913, 10, -4 }, { -62287, 10, -4 }, { 67375, 10, -4 }, { 112838, 10, -4 }, { -78543, 10, -4 }, { -6772, 10, -3 }, { -116343, 10, -4 }, { 115899, 10, -4 }, { 98076, 10, -4 }, { -117258, 10, -4 }, { -103156, 10, -4 }, { 82106, 10, -4 }, { 106344, 10, -4 }, { -80891, 10, -4 }, { -105629, 10, -4 } }, y { { 16163, 10, -4 }, { 11867, 10, -4 }, { -4518, 10, -4 }, { -26439, 10, -4 }, { -6864, 10, -4 }, { -7014, 10, -4 }, { -9685, 10, -4 }, { -2338, 10, -3 }, { -1491, 10, -3 }, { -12891, 10, -4 }, { -12255, 10, -4 }, { -3734, 10, -4 }, { -31791, 10, -4 }, { 9124, 10, -4 }, { 9162, 10, -4 }, { -26038, 10, -4 }, { 9479, 10, -4 }, { 11677, 10, -4 }, { 2552, 10, -4 }, { -9002, 10, -4 }, { -21494, 10, -4 }, { -2328, 10, -4 }, { 6567, 10, -4 }, { 8658, 10, -4 }, { -19535, 10, -4 }, { -368, 10, -4 }, { 11587, 10, -4 }, { 2915, 10, -4 }, { 6656, 10, -4 }, { 14148, 10, -4 }, { -5077, 10, -4 }, { 17203, 10, -4 }, { 11685, 10, -4 }, { 937, 10, -4 }, { 14101, 10, -4 }, { 15585, 10, -4 }, { -588, 10, -3 }, { 67, 10, -2 }, { 921, 10, -3 }, { 24016, 10, -4 }, { 23209, 10, -4 }, { 5283, 10, -4 }, { 6965, 10, -4 }, { -42512, 10, -4 }, { -32538, 10, -4 }, { -13596, 10, -4 }, { -2977, 10, -3 }, { 4473, 10, -4 }, { -26286, 10, -4 }, { 7993, 10, -4 }, { 11575, 10, -4 }, { -13707, 10, -4 }, { 4661, 10, -4 }, { 16136, 10, -4 }, { -10445, 10, -4 }, { 18114, 10, -4 }, { 165, 10, -4 }, { 13624, 10, -4 }, { 16027, 10, -4 }, { 15098, 10, -4 }, { -11817, 10, -4 }, { 4777, 10, -4 }, { 9245, 10, -4 }, { 29957, 10, -4 }, { 28517, 10, -4 } }, z { { 429, 10, -3 }, { -16729, 10, -4 }, { 2584, 10, -4 }, { 489, 10, -3 }, { 731, 10, -3 }, { -2846, 10, -4 }, { 4335, 10, -4 }, { 5752, 10, -4 }, { 2992, 10, -4 }, { 149, 10, -3 }, { 6781, 10, -4 }, { 4787, 10, -4 }, { 7745, 10, -4 }, { -46, 10, -2 }, { 6802, 10, -4 }, { 8235, 10, -4 }, { 252, 10, -4 }, { -3142, 10, -4 }, { -9543, 10, -4 }, { -1377, 10, -4 }, { 7813, 10, -4 }, { -6278, 10, -4 }, { 6081, 10, -4 }, { 217, 10, -4 }, { 6369, 10, -4 }, { -7722, 10, -4 }, { 19434, 10, -4 }, { -1015, 10, -3 }, { -17404, 10, -4 }, { 9662, 10, -4 }, { -19229, 10, -4 }, { 10077, 10, -4 }, { -14528, 10, -4 }, { -961, 10, -3 }, { 20868, 10, -4 }, { 10009, 10, -4 }, { -19264, 10, -4 }, { -28608, 10, -4 }, { -27173, 10, -4 }, { 19732, 10, -4 }, { 19698, 10, -4 }, { 1368, 10, -4 }, { 3581, 10, -4 }, { 8886, 10, -4 }, { 9775, 10, -4 }, { 8727, 10, -4 }, { 13938, 10, -4 }, { -11442, 10, -4 }, { 11341, 10, -4 }, { -13909, 10, -4 }, { 28221, 10, -4 }, { 213, 10, -3 }, { -18971, 10, -4 }, { 11019, 10, -4 }, { -26818, 10, -4 }, { 10462, 10, -4 }, { -9829, 10, -4 }, { -13643, 10, -4 }, { 30713, 10, -4 }, { 10172, 10, -4 }, { -26808, 10, -4 }, { -38456, 10, -4 }, { -35899, 10, -4 }, { 27277, 10, -4 }, { 27216, 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 "0021431100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 141375, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66136, 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 17530960284952932851", "10029044 110 18334016098927559702", "10055352 69 18272086089630271113", "10168742 298 14979956990788231172", "10533779 47 14996270406951260824", "10930396 42 15791727504139537743", "11061554 47 18272362079691411512", "11181472 205 17559963125883411987", "11409948 41 15769507443937078438", "11456790 92 14923945647971379175", "11534866 41 11458419147026950624", "11672396 167 13326863210621809446", "11966995 178 18343298176743294784", "12013929 94 18201432649957683039", "12089408 11 18201712930247188915", "12125137 17 18334303062714914293", "12728209 37 14634862037685167084", "13530399 1 18202002076436677617", "13553643 46 17022894628592952077", "13740195 50 15140678086083303085", "13947947 74 18341891900448339976", "14849402 71 18341609314199069881", "15198563 99 17703804596126621744", "15392192 104 12901553430122813594", "16067689 68 12251908097231660505", "16992610 120 17917993884674355247", "1754911 235 17775565355402670129", "17852330 31 13695878060108685994", "19302320 297 17095246951744569716", "19315958 150 16732698333739713666", "20105231 36 13973678473776645775", "20156587 128 17917997140275564846", "2026 5 9727366726925664376", "21792961 116 13614524048493449571", "23569917 315 10662947807875092669", "23576562 1 17702088373631722445", "23729398 52 18122063100982943402", "24771293 8 18408039598819081365", "3991529 128 17458635522970275308", "4339292 15 11600008730121233515", "4353968 344 9943812171476458275", "437795 160 13695873623592053277", "44280117 145 18339922736477355479", "44426699 302 15792026601055822086", "5028188 123 17489298712262596151", "6673363 416 17989204855339319689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 8121, 10, -1 }, { 5053, 10, -2 }, { 258, 10, -2 }, { 208, 10, -2 }, { 118, 10, -1 }, { 111, 10, -2 }, { -99, 10, -2 }, { -3854, 10, -2 }, { -982, 10, -2 }, { 6, 10, -1 }, { 152, 10, -2 }, { -257, 10, -2 }, { -88, 10, -2 }, { -356, 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 { 1853468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4212, 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 { 4, 21, 36, 32, 28, 35, 16, 9, 27, 22, 34, 18, 1, 26, 33, 20, 19, 7, 23, 29, 37, 2, 30, 10, 8, 38, 3, 24, 25, 31, 5, 6, 15, 17, 14, 13, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "61", "1 -0.57", "10 0.05", "11 0.12", "12 -0.15", "13 -0.15", "15 0.09", "16 -0.15", "19 0.09", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.54", "29 -0.15", "3 0.03", "30 -0.15", "31 -0.15", "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 -0.57", "40 -0.15", "41 -0.15", "42 0.27", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.15", "8 0.23", "9 0.13" } }, { 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 { 7, 10, 0 } }, { 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 2 acceptor", "1 3 donor", "1 5 donor", "1 6 donor", "3 3 4 9 cation", "5 3 4 7 8 9 rings", "6 10 20 21 22 25 26 rings", "6 14 15 18 27 30 35 rings", "6 14 18 29 33 38 39 rings", "6 17 19 24 31 34 37 rings", "6 17 24 32 36 40 41 rings", "6 7 8 11 12 13 16 rings" } } }, count { heavy-atom 41, 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 14 } } }