PC-Compounds ::= { { id { id cid 6440397 }, 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, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 10, 15, 11, 28, 12, 31, 13, 32, 12, 13, 20, 33, 15, 21, 34, 11, 12, 23, 13, 24, 16, 18, 19, 17, 17, 25, 27, 20, 26, 22, 29, 21, 22, 30 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 12, bottom 11, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 10, below 24, parity counterclockwise, type tetrahedral }, planar { left 16, ltop 14, lbottom 25, right 17, rtop 27, rbottom 15, parity opposite, 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 }, conformers { { x { { -1997, 10, -3 }, { -41998, 10, -4 }, { -43046, 10, -4 }, { -42342, 10, -4 }, { -29727, 10, -4 }, { -37452, 10, -4 }, { 62143, 10, -4 }, { -11435, 10, -4 }, { 65594, 10, -4 }, { -33245, 10, -4 }, { -42939, 10, -4 }, { -35022, 10, -4 }, { -40508, 10, -4 }, { 27832, 10, -4 }, { -10028, 10, -4 }, { 14349, 10, -4 }, { 2935, 10, -4 }, { 38686, 10, -4 }, { 29391, 10, -4 }, { 51449, 10, -4 }, { 53182, 10, -4 }, { 42152, 10, -4 }, { -3431, 10, -3 }, { -53266, 10, -4 }, { 14062, 10, -4 }, { 37427, 10, -4 }, { 2575, 10, -4 }, { -32737, 10, -4 }, { 21133, 10, -4 }, { 43373, 10, -4 }, { -44057, 10, -4 }, { -40841, 10, -4 }, { 70155, 10, -4 }, { 6486, 10, -3 } }, y { { -621, 10, -4 }, { -9004, 10, -4 }, { 25747, 10, -4 }, { -18954, 10, -4 }, { 19446, 10, -4 }, { -3058, 10, -3 }, { 8783, 10, -4 }, { 19367, 10, -4 }, { -12465, 10, -4 }, { 3979, 10, -4 }, { -708, 10, -3 }, { 16939, 10, -4 }, { -2005, 10, -3 }, { 2815, 10, -4 }, { 8136, 10, -4 }, { 8231, 10, -4 }, { 1645, 10, -4 }, { 8419, 10, -4 }, { -7775, 10, -4 }, { 3293, 10, -4 }, { -7367, 10, -4 }, { -12902, 10, -4 }, { 6011, 10, -4 }, { -4004, 10, -4 }, { 1826, 10, -3 }, { 16722, 10, -4 }, { -845, 10, -3 }, { -11115, 10, -4 }, { -12248, 10, -4 }, { -2118, 10, -3 }, { 34139, 10, -4 }, { -27479, 10, -4 }, { 4015, 10, -4 }, { -19784, 10, -4 } }, z { { 256, 10, -4 }, { -15727, 10, -4 }, { 1267, 10, -4 }, { 19224, 10, -4 }, { -15991, 10, -4 }, { 372, 10, -4 }, { 11153, 10, -4 }, { 8093, 10, -4 }, { -6433, 10, -4 }, { 2482, 10, -4 }, { -1719, 10, -4 }, { -5242, 10, -4 }, { 584, 10, -3 }, { 531, 10, -4 }, { 3517, 10, -4 }, { 2983, 10, -4 }, { 518, 10, -4 }, { 7066, 10, -4 }, { -8264, 10, -4 }, { 4743, 10, -4 }, { -4083, 10, -4 }, { -10588, 10, -4 }, { 13217, 10, -4 }, { 266, 10, -4 }, { 7186, 10, -4 }, { 13974, 10, -4 }, { -3407, 10, -4 }, { -17818, 10, -4 }, { -13706, 10, -4 }, { -17525, 10, -4 }, { -371, 10, -3 }, { 2384, 10, -3 }, { 837, 10, -3 }, { -12798, 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 "006245CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 46267, 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 { 61027, 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 { "10680689 15 18187651284244212129", "10835480 77 18201148893472181552", "10912923 1 17167865266389506352", "11287383 113 18413106174011635448", "11545043 162 18413106160767979264", "11552529 35 15768916034560059055", "11796584 16 18338517414028324962", "12616971 3 17385735672602211508", "13941219 33 18130520673308679923", "14251751 18 18336831986692402582", "146900 427 16630524090067534858", "15788980 27 18202281398869212108", "17844677 252 18341337755457742072", "17870717 6 18333733507328014967", "18927931 339 18334018310946701315", "193927 3 18261402199176868483", "19489759 90 18040431088079073704", "200 152 17203601554344492560", "20681677 155 18337390435947482825", "21065201 7 18333725802109265320", "21623969 137 17632581561066859390", "21709351 56 18335700529398572772", "220451 1 18041284262384959074", "221490 88 18342177808068864792", "2303208 19 18202292398697234142", "23081809 10 13614521853522535708", "23402539 116 18261391126904212084", "23557571 272 18411702058539073381", "23559900 14 18343016649842101440", "26918003 58 18131070398640902664", "314194 84 17203321200759993044", "4073 2 18411984641928082490", "4214541 1 18411138017447459900", "4921388 177 18261114058753675757", "5104073 3 18131070399110219994", "5283173 99 18410009910270383592", "531348 171 17677890115627298202", "542803 24 16660650618263553164", "633830 44 13840534108778535153", "7495541 125 18272370914765452712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39993, 10, -2 }, { 1508, 10, -2 }, { 234, 10, -2 }, { 117, 10, -2 }, { 1391, 10, -2 }, { 46, 10, -2 }, { 3, 10, -2 }, { 393, 10, -2 }, { -12, 10, -2 }, { -387, 10, -2 }, { -1, 10, -1 }, { -59, 10, -2 }, { 16, 10, -2 }, { 206, 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 { 840499, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2226, 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 "2012.02.08" }, value ivec { 1, 108, 94, 54, 127, 19, 71, 55, 123, 100, 8, 65, 20, 47, 26, 106, 128, 9, 125, 41, 122, 27, 28, 82, 61, 130, 92, 51, 102, 67, 99, 58, 45, 53, 95, 121, 85, 77, 7, 44, 43, 89, 124, 97, 46, 21, 57, 22, 23, 62, 10, 63, 118, 68, 5, 104, 126, 40, 114, 117, 66, 111, 42, 116, 37, 75, 101, 17, 24, 3, 113, 32, 79, 48, 103, 115, 109, 86, 35, 90, 110, 76, 84, 70, 11, 6, 91, 87, 50, 59, 80, 25, 31, 88, 119, 120, 49, 64, 36, 98, 107, 14, 38, 52, 81, 78, 93, 69, 15, 2, 83, 112, 34, 72, 30, 13, 96, 73, 105, 29, 60, 129, 39, 16, 4, 12, 56, 33, 74, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.43", "10 0.34", "11 0.34", "12 0.66", "13 0.66", "14 0.03", "15 0.71", "16 -0.18", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.08", "21 0.08", "22 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.65", "30 0.15", "31 0.5", "32 0.5", "33 0.45", "34 0.45", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.53", "8 -0.57", "9 -0.53" } }, { 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "3 3 5 12 anion", "3 4 6 13 anion", "6 14 18 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }