PC-Compounds ::= { { id { id cid 44436936 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 9, 10, 8, 11, 37, 19, 25, 7, 8, 9, 9, 16, 11, 26, 27, 10, 12, 28, 29, 13, 30, 14, 15, 17, 31, 18, 32, 20, 21, 19, 33, 19, 34, 22, 35, 23, 36, 24, 38, 24, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 8, right 12, rtop 13, rbottom 30, 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 }, conformers { { x { { -5395, 10, -4 }, { 6658, 10, -4 }, { 45099, 10, -4 }, { -6997, 10, -3 }, { 15757, 10, -4 }, { 19803, 10, -4 }, { 29753, 10, -4 }, { 5514, 10, -4 }, { 11972, 10, -4 }, { -756, 10, -3 }, { 3129, 10, -3 }, { -193, 10, -2 }, { -32578, 10, -4 }, { -385, 10, -2 }, { -3922, 10, -3 }, { 33577, 10, -4 }, { -51063, 10, -4 }, { -51784, 10, -4 }, { -57705, 10, -4 }, { 4013, 10, -3 }, { 40685, 10, -4 }, { 5379, 10, -3 }, { 54345, 10, -4 }, { 60897, 10, -4 }, { -76197, 10, -4 }, { 34649, 10, -4 }, { 34283, 10, -4 }, { 26796, 10, -4 }, { 27504, 10, -4 }, { -19664, 10, -4 }, { -33448, 10, -4 }, { -34723, 10, -4 }, { -55628, 10, -4 }, { -56384, 10, -4 }, { 34698, 10, -4 }, { 35688, 10, -4 }, { 45711, 10, -4 }, { 58893, 10, -4 }, { 59881, 10, -4 }, { 71533, 10, -4 }, { -85859, 10, -4 }, { -78273, 10, -4 }, { -70396, 10, -4 } }, y { { -9555, 10, -4 }, { 26696, 10, -4 }, { 27377, 10, -4 }, { -10526, 10, -4 }, { 5101, 10, -4 }, { -18329, 10, -4 }, { 9024, 10, -4 }, { 14524, 10, -4 }, { -8111, 10, -4 }, { 7495, 10, -4 }, { 24083, 10, -4 }, { 13825, 10, -4 }, { 7427, 10, -4 }, { 4696, 10, -4 }, { 4121, 10, -4 }, { -15507, 10, -4 }, { -134, 10, -3 }, { -1915, 10, -4 }, { -4644, 10, -4 }, { -14583, 10, -4 }, { -13643, 10, -4 }, { -11793, 10, -4 }, { -10855, 10, -4 }, { -9929, 10, -4 }, { -13639, 10, -4 }, { 709, 10, -3 }, { 6018, 10, -4 }, { 28038, 10, -4 }, { 29267, 10, -4 }, { 24688, 10, -4 }, { 7222, 10, -4 }, { 6199, 10, -4 }, { -3441, 10, -4 }, { -4215, 10, -4 }, { -16099, 10, -4 }, { -14414, 10, -4 }, { 37059, 10, -4 }, { -11082, 10, -4 }, { -9411, 10, -4 }, { -7755, 10, -4 }, { -18259, 10, -4 }, { -4602, 10, -4 }, { -20998, 10, -4 } }, z { { -107, 10, -3 }, { 644, 10, -4 }, { 2311, 10, -4 }, { -2535, 10, -4 }, { -18, 10, -4 }, { -845, 10, -4 }, { 442, 10, -4 }, { 132, 10, -4 }, { -622, 10, -4 }, { -437, 10, -4 }, { 1546, 10, -4 }, { -439, 10, -4 }, { -988, 10, -4 }, { -13318, 10, -4 }, { 10824, 10, -4 }, { -422, 10, -4 }, { -13838, 10, -4 }, { 10306, 10, -4 }, { -2025, 10, -4 }, { 11857, 10, -4 }, { -12277, 10, -4 }, { 12281, 10, -4 }, { -11854, 10, -4 }, { 426, 10, -4 }, { 992, 10, -3 }, { -9007, 10, -4 }, { 9765, 10, -4 }, { 10714, 10, -4 }, { -7323, 10, -4 }, { 1, 10, -4 }, { -2261, 10, -3 }, { 20505, 10, -4 }, { -23472, 10, -4 }, { 19855, 10, -4 }, { 21154, 10, -4 }, { -21903, 10, -4 }, { 3, 10, -1 }, { 21841, 10, -4 }, { -21085, 10, -4 }, { 755, 10, -4 }, { 7637, 10, -4 }, { 15751, 10, -4 }, { 15591, 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 "02A60DC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 116925, 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 { 35522, 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 { "11646440 116 18202845443817955986", "12166972 35 18113903771010109061", "12236239 1 17846221081586229241", "12403259 415 18040991835168115501", "12516196 113 18342738494299928667", "12596602 18 16343697725223285491", "12616971 3 17988918990214702037", "12623949 98 17130999642396112582", "12778500 126 14692577580865406158", "13140716 1 18410854404262766858", "13464513 79 18343017758133405282", "13533116 47 18201157745019652137", "13668630 136 18411141316362391919", "13673619 4 18260269655699456453", "13685833 64 18409168809771311883", "13782708 43 17967529060890643195", "13862211 1 18409446943179226058", "14350574 20 18334859411724899799", "14849402 71 17346023593577423248", "15142383 8 12751240281198540106", "17349148 13 18343587317329306352", "17492 89 17902505987845207754", "17844677 252 18408041793125947861", "1813 80 18200603500901519580", "18222031 100 18342735174738549694", "19377110 9 17775286079697395281", "20028762 73 18202001031994837231", "20645477 70 18410291415185141220", "21049683 271 18334019419196554916", "21150785 3 16660368090645328279", "21267235 1 18341618096483692534", "23522609 53 18046942352858163604", "23559900 14 16660653985422876861", "23569943 247 17698457524440357406", "25147074 1 18058719346488024254", "3004659 81 18334858311654174197", "329604 57 18041000609205851140", "3411729 13 18265328581750559008", "3737641 26 17487624017802812630", "42630746 31 18412823612392471960", "439807 62 17676207957843410275", "465052 167 18412826859192549702", "484989 97 18188788244050908442", "5104073 3 18413669093784586065", "59682541 35 18343012307893935834", "7495541 125 18113337492562060262", "8863177 126 18187935040218049763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49077, 10, -2 }, { 1756, 10, -2 }, { 227, 10, -2 }, { 114, 10, -2 }, { 1825, 10, -2 }, { 142, 10, -2 }, { 8, 10, -2 }, { -856, 10, -2 }, { -13, 10, -1 }, { -267, 10, -2 }, { -21, 10, -2 }, { 27, 10, -2 }, { -31, 10, -2 }, { 55, 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 { 1052927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2727, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.24", "10 0.12", "11 0.28", "12 -0.18", "13 0.03", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.42", "6 -0.63", "7 0.3", "8 0.62", "9 0.65" } }, { 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 { 54, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "5 1 5 8 9 10 rings", "6 13 14 15 17 18 19 rings", "6 16 20 21 22 23 24 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }