PC-Compounds ::= { { id { id cid 14536590 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 22, 23, 24, 24, 25, 25, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 26, 6, 7, 8, 11, 13, 14, 24, 26, 57, 11, 31, 32, 9, 33, 34, 10, 35, 36, 10, 37, 38, 39, 40, 12, 41, 42, 43, 44, 15, 17, 16, 18, 20, 21, 19, 45, 25, 46, 23, 26, 23, 47, 27, 49, 24, 28, 29, 48, 50, 51, 52, 27, 53, 56, 30, 54, 55, 58, 59, 60, 61, 62, 63 }, order { single, single, 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, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 6, bottom 12, below 41, parity any, type tetrahedral }, tetrahedral { center 22, above 24, top 28, bottom 29, below 48, parity any, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 31292, 10, -4 }, { -35828, 10, -4 }, { 451, 10, -4 }, { 17166, 10, -4 }, { -31951, 10, -4 }, { 6593, 10, -4 }, { 9505, 10, -4 }, { -3387, 10, -4 }, { 2718, 10, -4 }, { -5782, 10, -4 }, { 10848, 10, -4 }, { -793, 10, -4 }, { 8719, 10, -4 }, { 31133, 10, -4 }, { 13975, 10, -4 }, { 3861, 10, -3 }, { -5193, 10, -4 }, { 38116, 10, -4 }, { -13503, 10, -4 }, { 5561, 10, -4 }, { 52448, 10, -4 }, { -50338, 10, -4 }, { -8124, 10, -4 }, { -45805, 10, -4 }, { 51861, 10, -4 }, { -27805, 10, -4 }, { 59041, 10, -4 }, { -4975, 10, -3 }, { -42249, 10, -4 }, { -57528, 10, -4 }, { -495, 10, -4 }, { 15082, 10, -4 }, { 19441, 10, -4 }, { 10633, 10, -4 }, { -12375, 10, -4 }, { 4678, 10, -4 }, { 10043, 10, -4 }, { -372, 10, -3 }, { -16352, 10, -4 }, { -3008, 10, -4 }, { 17996, 10, -4 }, { -10848, 10, -4 }, { -131, 10, -4 }, { -303, 10, -4 }, { -9803, 10, -4 }, { 33289, 10, -4 }, { 9601, 10, -4 }, { -60804, 10, -4 }, { 58252, 10, -4 }, { -14366, 10, -4 }, { -52262, 10, -4 }, { -46774, 10, -4 }, { 56916, 10, -4 }, { -5382, 10, -3 }, { -39334, 10, -4 }, { 69726, 10, -4 }, { -25112, 10, -4 }, { -46363, 10, -4 }, { -42571, 10, -4 }, { -31759, 10, -4 }, { -67842, 10, -4 }, { -52908, 10, -4 }, { -57841, 10, -4 } }, y { { -30572, 10, -4 }, { -30699, 10, -4 }, { 30324, 10, -4 }, { -2883, 10, -4 }, { -933, 10, -3 }, { 17607, 10, -4 }, { 3901, 10, -3 }, { 38114, 10, -4 }, { 52599, 10, -4 }, { 51999, 10, -4 }, { 9583, 10, -4 }, { 611, 10, -3 }, { -14054, 10, -4 }, { -2614, 10, -4 }, { -27107, 10, -4 }, { -14535, 10, -4 }, { -12636, 10, -4 }, { 9468, 10, -4 }, { -23634, 10, -4 }, { -38144, 10, -4 }, { -14215, 10, -4 }, { 6444, 10, -4 }, { -36406, 10, -4 }, { -5813, 10, -4 }, { 9725, 10, -4 }, { -21704, 10, -4 }, { -2127, 10, -4 }, { 439, 10, -3 }, { 18872, 10, -4 }, { -7771, 10, -4 }, { 12078, 10, -4 }, { 19336, 10, -4 }, { 39568, 10, -4 }, { 36031, 10, -4 }, { 3415, 10, -3 }, { 38539, 10, -4 }, { 60724, 10, -4 }, { 54324, 10, -4 }, { 53375, 10, -4 }, { 5983, 10, -3 }, { 1517, 10, -3 }, { 8114, 10, -4 }, { -3479, 10, -4 }, { 13358, 10, -4 }, { -2998, 10, -4 }, { 19165, 10, -4 }, { -4824, 10, -3 }, { 8381, 10, -4 }, { -23411, 10, -4 }, { -45118, 10, -4 }, { -14416, 10, -4 }, { -3666, 10, -4 }, { 19217, 10, -4 }, { 13303, 10, -4 }, { 3475, 10, -4 }, { -198, 10, -3 }, { -2715, 10, -4 }, { 27793, 10, -4 }, { 20529, 10, -4 }, { 18011, 10, -4 }, { -7542, 10, -4 }, { -17132, 10, -4 }, { -7878, 10, -4 } }, z { { 3266, 10, -4 }, { -1418, 10, -4 }, { -516, 10, -4 }, { 3812, 10, -4 }, { -9544, 10, -4 }, { -4033, 10, -4 }, { 6999, 10, -4 }, { -12285, 10, -4 }, { 6113, 10, -4 }, { -6541, 10, -4 }, { 8327, 10, -4 }, { 17578, 10, -4 }, { 1598, 10, -4 }, { 1385, 10, -4 }, { 905, 10, -4 }, { 673, 10, -4 }, { -364, 10, -4 }, { -776, 10, -4 }, { -2666, 10, -4 }, { -1365, 10, -4 }, { -1809, 10, -4 }, { -361, 10, -3 }, { -3134, 10, -4 }, { -11687, 10, -4 }, { -3289, 10, -4 }, { -4484, 10, -4 }, { -3772, 10, -4 }, { 1165, 10, -3 }, { -7491, 10, -4 }, { 16475, 10, -4 }, { -10258, 10, -4 }, { -10744, 10, -4 }, { 2376, 10, -4 }, { 17466, 10, -4 }, { -17114, 10, -4 }, { -19717, 10, -4 }, { 569, 10, -3 }, { 14818, 10, -4 }, { -3974, 10, -4 }, { -13669, 10, -4 }, { 14488, 10, -4 }, { 13747, 10, -4 }, { 22839, 10, -4 }, { 2587, 10, -3 }, { -1394, 10, -4 }, { -395, 10, -4 }, { -1788, 10, -4 }, { -6315, 10, -4 }, { -224, 10, -3 }, { -4917, 10, -4 }, { -9677, 10, -4 }, { -22396, 10, -4 }, { -4815, 10, -4 }, { 16588, 10, -4 }, { 14965, 10, -4 }, { -5687, 10, -4 }, { -13041, 10, -4 }, { -2646, 10, -4 }, { -18311, 10, -4 }, { -4472, 10, -4 }, { 12818, 10, -4 }, { 13281, 10, -4 }, { 2742, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00DDCF8E00000023" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1033118, 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 { 50776, 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 { "10439779 11 17980189005329289288", "10675989 125 18408882937106864166", "1100329 8 18340211906874112273", "11049842 53 17475788127422870712", "12166972 35 18201155568088093283", "12788726 201 18261949627371482152", "13140716 1 18337093593425053042", "13590594 115 18409452496593370385", "14363568 33 18336271236126461105", "14466204 15 18338225072193336602", "14790565 3 18410294735226360270", "14849402 71 18194130831131685209", "14955137 171 18335717069222423939", "15081414 286 18341620308170388238", "15210252 30 18260827155033482676", "15274700 232 16539893162634768494", "15320467 1 18338513032681823677", "15439362 3 18122901190693485981", "15483637 11 17905889171795516373", "1601671 61 18412260649084825826", "16087824 20 18411422769943517145", "16112460 7 18271254931537650969", "19427546 62 17041197935908462156", "19591789 44 18339636733470192164", "19611394 137 18114477755272831171", "20642791 105 17978492154213959058", "21033648 29 17774430719738771650", "21285901 2 17988648445882521166", "21792964 463 17531829990888803436", "21796203 349 18047509765683175305", "23559900 14 17979624968258927718", "3178227 256 18338251448289037235", "350125 39 18267869565701523211", "550186 83 17968919981722915408", "57307002 19 17982989427518318896", "6287921 2 17613150093542084637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60042, 10, -2 }, { 1082, 10, -2 }, { 658, 10, -2 }, { 111, 10, -2 }, { 206, 10, -2 }, { 767, 10, -2 }, { -25, 10, -2 }, { -351, 10, -2 }, { -2, 10, -2 }, { 85, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 33, 10, -2 }, { 15, 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 { 1260435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3403, 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 { 35, 102, 32, 6, 93, 98, 9, 76, 16, 61, 4, 117, 92, 125, 60, 25, 31, 106, 124, 5, 109, 44, 95, 80, 57, 51, 90, 96, 122, 86, 43, 55, 74, 83, 56, 89, 45, 87, 52, 115, 71, 62, 121, 79, 49, 85, 104, 39, 59, 84, 19, 119, 12, 81, 41, 94, 65, 111, 82, 37, 33, 116, 114, 38, 75, 100, 54, 107, 123, 53, 58, 108, 97, 8, 13, 99, 14, 24, 72, 40, 126, 112, 36, 29, 129, 3, 27, 22, 15, 11, 18, 20, 88, 101, 10, 17, 26, 68, 47, 28, 42, 103, 128, 7, 30, 48, 34, 2, 127, 110, 77, 1, 50, 66, 78, 91, 46, 73, 120, 67, 105, 70, 118, 69, 64, 63, 23, 113, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "23 -0.15", "24 0.3", "25 -0.15", "26 0.54", "27 -0.15", "3 -0.81", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "49 0.15", "5 -0.73", "50 0.15", "53 0.15", "56 0.15", "57 0.37", "6 0.27", "7 0.27", "8 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 { 94, 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 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 30 hydrophobe", "1 4 cation", "1 5 donor", "5 3 7 8 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 23 rings", "6 14 16 18 21 25 27 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }