PC-Compounds ::= { { id { id cid 133079 }, 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 }, element { s, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 3, 4, 7, 28, 14, 19, 8, 9, 10, 12, 13, 17, 54, 55, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 15, 41, 16, 20, 18, 21, 22, 23, 19, 42, 43, 44, 45, 24, 46, 25, 47, 26, 48, 27, 49, 25, 50, 51, 28, 52, 28, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 11, bottom 15, below 41, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -76481, 10, -4 }, { 51258, 10, -4 }, { -82701, 10, -4 }, { -80941, 10, -4 }, { 10126, 10, -4 }, { -17578, 10, -4 }, { -77371, 10, -4 }, { 24477, 10, -4 }, { 4621, 10, -4 }, { 31, 10, -2 }, { 31765, 10, -4 }, { -10287, 10, -4 }, { -11853, 10, -4 }, { 46821, 10, -4 }, { 50551, 10, -4 }, { 60099, 10, -4 }, { -31402, 10, -4 }, { 66158, 10, -4 }, { 64929, 10, -4 }, { 45196, 10, -4 }, { 63648, 10, -4 }, { -39427, 10, -4 }, { -37713, 10, -4 }, { 48882, 10, -4 }, { 58052, 10, -4 }, { -53203, 10, -4 }, { -51489, 10, -4 }, { -59235, 10, -4 }, { 2628, 10, -3 }, { 28265, 10, -4 }, { 9171, 10, -4 }, { 6117, 10, -4 }, { 4495, 10, -4 }, { 7161, 10, -4 }, { 2988, 10, -3 }, { 28425, 10, -4 }, { -14092, 10, -4 }, { -11636, 10, -4 }, { -13449, 10, -4 }, { -16718, 10, -4 }, { 51707, 10, -4 }, { 76711, 10, -4 }, { 6073, 10, -3 }, { 71172, 10, -4 }, { 68041, 10, -4 }, { 38132, 10, -4 }, { 70838, 10, -4 }, { -35097, 10, -4 }, { -31858, 10, -4 }, { 44599, 10, -4 }, { 60884, 10, -4 }, { -59037, 10, -4 }, { -55964, 10, -4 }, { -81167, 10, -4 }, { -79944, 10, -4 } }, y { { 4542, 10, -4 }, { -2028, 10, -3 }, { -5453, 10, -4 }, { 6034, 10, -4 }, { -11716, 10, -4 }, { -4764, 10, -4 }, { 19754, 10, -4 }, { -9448, 10, -4 }, { -2662, 10, -4 }, { -9783, 10, -4 }, { -12272, 10, -4 }, { -5315, 10, -4 }, { -12685, 10, -4 }, { -10165, 10, -4 }, { 3877, 10, -4 }, { 5719, 10, -4 }, { -2591, 10, -4 }, { -6199, 10, -4 }, { -18619, 10, -4 }, { 15182, 10, -4 }, { 18662, 10, -4 }, { -6947, 10, -4 }, { 4035, 10, -4 }, { 28037, 10, -4 }, { 29778, 10, -4 }, { -4761, 10, -4 }, { 6218, 10, -4 }, { 1821, 10, -4 }, { 785, 10, -4 }, { -16215, 10, -4 }, { -4074, 10, -4 }, { 7828, 10, -4 }, { 469, 10, -4 }, { -16571, 10, -4 }, { -2268, 10, -3 }, { -595, 10, -3 }, { 2263, 10, -4 }, { -15171, 10, -4 }, { -23351, 10, -4 }, { -10469, 10, -4 }, { -12127, 10, -4 }, { -439, 10, -3 }, { -7709, 10, -4 }, { -18028, 10, -4 }, { -2746, 10, -3 }, { 14153, 10, -4 }, { 20128, 10, -4 }, { -12208, 10, -4 }, { 7683, 10, -4 }, { 36693, 10, -4 }, { 39782, 10, -4 }, { -8238, 10, -4 }, { 11445, 10, -4 }, { 2004, 10, -3 }, { 27875, 10, -4 } }, z { { 702, 10, -4 }, { -225, 10, -4 }, { -7871, 10, -4 }, { 14484, 10, -4 }, { 462, 10, -4 }, { 772, 10, -4 }, { -7026, 10, -4 }, { 2122, 10, -4 }, { -9696, 10, -4 }, { 13207, 10, -4 }, { -10963, 10, -4 }, { -11936, 10, -4 }, { 1173, 10, -3 }, { -9443, 10, -4 }, { -4992, 10, -4 }, { 5196, 10, -4 }, { 753, 10, -4 }, { 12115, 10, -4 }, { 343, 10, -3 }, { -11349, 10, -4 }, { 9241, 10, -4 }, { -9981, 10, -4 }, { 1147, 10, -3 }, { -7346, 10, -4 }, { 2979, 10, -4 }, { -1, 10, 0 }, { 11452, 10, -4 }, { 716, 10, -4 }, { 5618, 10, -4 }, { 9882, 10, -4 }, { -19524, 10, -4 }, { -6805, 10, -4 }, { 16898, 10, -4 }, { 20805, 10, -4 }, { -13925, 10, -4 }, { -19211, 10, -4 }, { -18901, 10, -4 }, { -16577, 10, -4 }, { 9682, 10, -4 }, { 21298, 10, -4 }, { -19076, 10, -4 }, { 14431, 10, -4 }, { 21525, 10, -4 }, { -5572, 10, -4 }, { 9082, 10, -4 }, { -19538, 10, -4 }, { 17262, 10, -4 }, { -18451, 10, -4 }, { 19881, 10, -4 }, { -12317, 10, -4 }, { 611, 10, -3 }, { -18479, 10, -4 }, { 19858, 10, -4 }, { -16568, 10, -4 }, { -1285, 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 "000207D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 671791, 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 { 50789, 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 16371012939688571605", "10162869 55 18341885312163946302", "10319926 262 15864075394394406169", "10554248 39 17560518387433651037", "11135609 127 18201429324934979632", "11456790 92 18114174216679693320", "11524674 6 16443070504342620459", "11646440 116 17530686502289075485", "12166972 35 10665232548732171007", "125118 31 18334860498030398573", "12539765 74 17560814191001652615", "13167372 99 18342459210273770000", "13533116 47 18186800241381608242", "13617811 41 14620798214861206296", "13685833 64 10664102255341919401", "13692114 37 16515689986870464546", "13782708 43 8358261419360578261", "14251764 18 17274820251454779283", "14429380 56 18410566297439755077", "15131766 46 18126558158072693508", "15183329 4 16988569017190988593", "15301273 46 16443064993466574785", "15348495 7 17458633371033176840", "15352257 5 10375868580534641797", "15419008 145 18189324681377037440", "15419008 47 17240196621189494220", "1577012 14 18272088339617627548", "15840311 113 18412267228853066693", "16120349 18 18411976971058534501", "1754908 1 17894642465614029881", "20157964 124 18412827988953545126", "20281389 69 18408604747242045325", "21033648 29 17313098657358027982", "21150785 3 16415479363448820483", "21360442 67 11959724984772793372", "21360443 126 13758064221182773644", "21641784 216 15913061897376427442", "21792934 111 17821725014448913901", "21859007 373 17241309301450308382", "22224240 67 17967531277257415403", "23522609 53 16844474694519665027", "23559900 14 17603879918552791998", "23569914 152 10947319790168251113", "23576562 1 15482089692440534889", "249057 25 17917159299060318992", "33532 11 8646772188015226481", "34797466 226 18059582372921619047", "3711267 37 18059305245565590665", "397830 11 17896612849657575195", "4073 2 18338799021516402370", "4093350 32 18412826876256413286", "444735 82 18334579061640029980", "44555599 121 18201445752810516281", "445580 167 18201996656044777669", "4760202 170 18335408059781046341", "5104073 3 18187367687975819810", "5372103 7 15050590799890478984", "54039377 194 7925372731619839232", "60111433 81 17487045920159901504", "68570916 9 18340203110960704759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 2572, 10, -2 }, { 219, 10, -2 }, { 133, 10, -2 }, { 2906, 10, -2 }, { 142, 10, -2 }, { -1, 10, -1 }, { 883, 10, -2 }, { -222, 10, -2 }, { -496, 10, -2 }, { 8, 10, -2 }, { 29, 10, -2 }, { -4, 10, -2 }, { -44, 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 { 1155674, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 308, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 42, 63, 50, 10, 21, 43, 70, 44, 38, 32, 69, 74, 8, 73, 59, 40, 54, 51, 17, 48, 26, 77, 12, 30, 55, 49, 83, 6, 53, 41, 3, 47, 11, 15, 57, 19, 35, 71, 76, 13, 25, 29, 56, 58, 61, 22, 72, 84, 5, 7, 27, 64, 81, 2, 34, 28, 23, 9, 46, 31, 16, 60, 14, 82, 20, 52, 4, 37, 39, 62, 36, 65, 33, 75, 67, 45, 68, 24, 80, 18, 79, 66, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.45", "10 0.27", "12 0.37", "13 0.37", "14 0.42", "15 -0.14", "16 -0.14", "17 0.1", "18 0.14", "19 0.28", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.65", "4 -0.65", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.42", "55 0.42", "6 -0.84", "7 -0.98", "8 0.27", "9 0.27" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "6 15 16 20 21 24 25 rings", "6 17 22 23 26 27 28 rings", "6 2 14 15 16 18 19 rings", "6 5 6 9 10 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }