PC-Compounds ::= { { id { id cid 610518 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 11, 20, 8, 11, 22, 7, 10, 9, 20, 28, 7, 9, 12, 11, 10, 14, 13, 15, 16, 23, 17, 24, 18, 25, 19, 26, 17, 27, 29, 19, 30, 31, 21, 32, 33, 34 }, order { double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { -28, 10, -3 }, { -39299, 10, -4 }, { 20251, 10, -4 }, { 9696, 10, -4 }, { -1867, 10, -3 }, { -12275, 10, -4 }, { 1945, 10, -4 }, { 28484, 10, -4 }, { -22008, 10, -4 }, { 23117, 10, -4 }, { 7091, 10, -4 }, { -15826, 10, -4 }, { -35323, 10, -4 }, { 41843, 10, -4 }, { 3138, 10, -3 }, { -2914, 10, -3 }, { -38889, 10, -4 }, { 49976, 10, -4 }, { 44755, 10, -4 }, { -2718, 10, -3 }, { -19649, 10, -4 }, { 24226, 10, -4 }, { -8318, 10, -4 }, { -43471, 10, -4 }, { 45987, 10, -4 }, { 27442, 10, -4 }, { -31917, 10, -4 }, { -8831, 10, -4 }, { -49253, 10, -4 }, { 6038, 10, -3 }, { 51094, 10, -4 }, { -12261, 10, -4 }, { -26609, 10, -4 }, { -14588, 10, -4 } }, y { { -10434, 10, -4 }, { 2439, 10, -3 }, { -329, 10, -3 }, { -4437, 10, -4 }, { 13141, 10, -4 }, { -10234, 10, -4 }, { -7049, 10, -4 }, { -321, 10, -4 }, { -259, 10, -4 }, { -1065, 10, -4 }, { -7028, 10, -4 }, { -23537, 10, -4 }, { -3594, 10, -4 }, { 3181, 10, -4 }, { 1768, 10, -4 }, { -2687, 10, -3 }, { -169, 10, -2 }, { 5984, 10, -4 }, { 5273, 10, -4 }, { 24252, 10, -4 }, { 37028, 10, -4 }, { -2946, 10, -4 }, { -31394, 10, -4 }, { 3487, 10, -4 }, { 3728, 10, -4 }, { 1283, 10, -4 }, { -37231, 10, -4 }, { 1503, 10, -3 }, { -19512, 10, -4 }, { 8712, 10, -4 }, { 7459, 10, -4 }, { 38724, 10, -4 }, { 45459, 10, -4 }, { 36351, 10, -4 } }, z { { -2462, 10, -3 }, { 1446, 10, -4 }, { -17032, 10, -4 }, { 8911, 10, -4 }, { -421, 10, -4 }, { 1454, 10, -4 }, { -1172, 10, -4 }, { -6144, 10, -4 }, { 1745, 10, -4 }, { 6707, 10, -4 }, { -15478, 10, -4 }, { 364, 10, -3 }, { 4231, 10, -4 }, { -8207, 10, -4 }, { 17629, 10, -4 }, { 6127, 10, -4 }, { 6423, 10, -4 }, { 2757, 10, -4 }, { 15666, 10, -4 }, { -46, 10, -3 }, { -3203, 10, -4 }, { -26373, 10, -4 }, { 3427, 10, -4 }, { 4628, 10, -4 }, { -18236, 10, -4 }, { 27752, 10, -4 }, { 7831, 10, -4 }, { -2173, 10, -4 }, { 8358, 10, -4 }, { 125, 10, -3 }, { 24211, 10, -4 }, { 4679, 10, -4 }, { -343, 10, -3 }, { -12875, 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 "000950D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691146, 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 { 40628, 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 { "10165383 225 17475840500396170989", "10319926 262 18339632370553455922", "10646746 165 18412263909207284784", "11595378 159 18041000626401674416", "11640471 11 17604442794594801285", "11725454 13 17916849240970874622", "12107183 9 17827907435272035618", "12173636 292 18336821992430007919", "12236239 1 17386005121712665083", "12403259 415 17846785113539021856", "12403814 3 17916864754413937871", "12507560 40 18343301453466030062", "12596599 1 16660369168724337642", "12596602 18 17386010623570805832", "12788726 201 18042702752237919923", "12892183 10 18335973242852931050", "12930653 34 18410007719684335266", "13009979 54 17676777577242699578", "13583140 156 18201705263682937314", "13965767 371 17390229217748201605", "14178342 30 18259985946575114018", "14289901 80 18334581265226732202", "14739800 52 18118401985339762304", "15961568 22 18049438438106966016", "173720 79 17749670689181641481", "17876694 64 17749682864976121821", "18186145 218 16343702145081684246", "18219364 16 17131829897743356666", "18915476 22 17131281146899231319", "200 152 16153978161896966235", "20510252 161 18412269411044515001", "20600515 1 18125740104098885747", "20645477 70 16702030747012232822", "21033648 29 17703781531740012016", "21065201 7 18411426107190894578", "21304303 282 17973974338218237957", "21427221 339 17677889020526832040", "21591340 35 16974488370681001528", "21650355 55 18264207096542536955", "22182313 1 17775014470539995172", "2297311 6 18337966691298078178", "2306618 200 17676474065136738663", "23402539 116 18341045320004119015", "23493267 7 18341895156365794482", "23557571 272 18342472434098110421", "23559900 14 18340498755255954206", "238 59 16557892412909413908", "350125 39 17903934262023071323", "469060 322 17845072147247526719", "6913067 236 17917419994927729231", "7097593 13 17896305923042194050", "77492 1 17385731325989637087", "7808743 9 18335992964979322276", "81228 2 18267611086016008763", "84936 182 17404299603777322321", "90316 7 18337112366789744779", "9925002 15 17197125667116575445" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 872, 10, -2 }, { 286, 10, -2 }, { 15, 10, -1 }, { 634, 10, -2 }, { 254, 10, -2 }, { -54, 10, -2 }, { 125, 10, -2 }, { 26, 10, -1 }, { -525, 10, -2 }, { 1, 10, -1 }, { 144, 10, -2 }, { -36, 10, -2 }, { 63, 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 { 889953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2165, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 12, 13, 3, 8, 11, 7, 5, 10, 4, 2, 9, 6 } } } } }, 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 -0.57", "10 0.18", "11 0.63", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.57", "21 0.06", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "4 -0.63", "5 -0.55", "6 0.09", "7 0.36", "8 0.12", "9 0.12" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 3 4 7 8 10 11 rings", "6 6 9 12 13 16 17 rings", "6 8 10 14 15 18 19 rings" } } }, count { heavy-atom 21, 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 } } }