PC-Compounds ::= { { id { id cid 288873 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 11, 45, 3, 4, 5, 9, 10, 25, 6, 26, 27, 7, 28, 29, 8, 30, 31, 8, 32, 33, 34, 35, 11, 12, 13, 14, 15, 17, 36, 18, 37, 19, 38, 16, 20, 17, 21, 39, 22, 40, 22, 41, 23, 42, 24, 43, 44, 24, 46, 47 }, order { 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, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 2, top 9, bottom 10, below 25, 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 }, conformers { { x { { 11555, 10, -4 }, { -174, 10, -2 }, { -10397, 10, -4 }, { -30658, 10, -4 }, { -9374, 10, -4 }, { -38317, 10, -4 }, { -16336, 10, -4 }, { -30357, 10, -4 }, { 4023, 10, -4 }, { -17945, 10, -4 }, { 14359, 10, -4 }, { 629, 10, -3 }, { -16602, 10, -4 }, { -25904, 10, -4 }, { 27654, 10, -4 }, { 30233, 10, -4 }, { 19436, 10, -4 }, { -23519, 10, -4 }, { -3282, 10, -3 }, { 38449, 10, -4 }, { 4353, 10, -3 }, { -31626, 10, -4 }, { 51595, 10, -4 }, { 54132, 10, -4 }, { -10609, 10, -4 }, { -37075, 10, -4 }, { -29688, 10, -4 }, { -7449, 10, -4 }, { 323, 10, -4 }, { -40498, 10, -4 }, { -47953, 10, -4 }, { -10396, 10, -4 }, { -1695, 10, -3 }, { -29667, 10, -4 }, { -35534, 10, -4 }, { -1783, 10, -4 }, { -10313, 10, -4 }, { -26873, 10, -4 }, { 21183, 10, -4 }, { -22586, 10, -4 }, { -39088, 10, -4 }, { 36827, 10, -4 }, { 45746, 10, -4 }, { -36999, 10, -4 }, { 5433, 10, -4 }, { 59855, 10, -4 }, { 6437, 10, -3 } }, y { { -3462, 10, -4 }, { -12096, 10, -4 }, { -536, 10, -4 }, { -13556, 10, -4 }, { -24288, 10, -4 }, { -25311, 10, -4 }, { -36395, 10, -4 }, { -38267, 10, -4 }, { 368, 10, -4 }, { 12477, 10, -4 }, { -1161, 10, -4 }, { 2715, 10, -4 }, { 2267, 10, -3 }, { 13705, 10, -4 }, { -33, 10, -3 }, { 2072, 10, -4 }, { 3573, 10, -4 }, { 34601, 10, -4 }, { 25637, 10, -4 }, { -1827, 10, -4 }, { 2902, 10, -4 }, { 36085, 10, -4 }, { -968, 10, -4 }, { 1391, 10, -4 }, { -2049, 10, -4 }, { -4788, 10, -4 }, { -15213, 10, -4 }, { -26274, 10, -4 }, { -23643, 10, -4 }, { -2321, 10, -3 }, { -26493, 10, -4 }, { -45427, 10, -4 }, { -35089, 10, -4 }, { -41277, 10, -4 }, { -4632, 10, -3 }, { 3789, 10, -4 }, { 2162, 10, -3 }, { 5893, 10, -4 }, { 5395, 10, -4 }, { 42738, 10, -4 }, { 26819, 10, -4 }, { -3681, 10, -4 }, { 4741, 10, -4 }, { 45381, 10, -4 }, { 3453, 10, -4 }, { -2143, 10, -4 }, { 2057, 10, -4 } }, z { { 21942, 10, -4 }, { -1093, 10, -4 }, { 45, 10, -2 }, { 5079, 10, -4 }, { 616, 10, -4 }, { -1011, 10, -4 }, { -5618, 10, -4 }, { 67, 10, -4 }, { -271, 10, -4 }, { 2223, 10, -4 }, { 8757, 10, -4 }, { -13662, 10, -4 }, { 11431, 10, -4 }, { -8985, 10, -4 }, { 4311, 10, -4 }, { -9398, 10, -4 }, { -18254, 10, -4 }, { 9344, 10, -4 }, { -11073, 10, -4 }, { 13168, 10, -4 }, { -13843, 10, -4 }, { -1908, 10, -4 }, { 8579, 10, -4 }, { -49, 10, -2 }, { 15363, 10, -4 }, { 3886, 10, -4 }, { 15901, 10, -4 }, { 11245, 10, -4 }, { -4421, 10, -4 }, { -1156, 10, -3 }, { 4075, 10, -4 }, { -3812, 10, -4 }, { -16497, 10, -4 }, { 10593, 10, -4 }, { -5258, 10, -4 }, { -20832, 10, -4 }, { 20218, 10, -4 }, { -16461, 10, -4 }, { -28838, 10, -4 }, { 16476, 10, -4 }, { -19864, 10, -4 }, { 23763, 10, -4 }, { -24335, 10, -4 }, { -3542, 10, -4 }, { 2498, 10, -3 }, { 15534, 10, -4 }, { -8466, 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 "0004686900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735725, 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 { 30475, 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 { "10319926 262 18270943701807638098", "11056379 131 18411708707290599494", "11135926 11 15647058136982235434", "11640471 11 17968660397777767608", "11833330 49 18338237192722752025", "12107183 9 17973998463086605530", "121448 382 18200586987195390613", "12160290 23 18191895412164998251", "12173636 292 18268430135746742253", "12236239 1 17821447971324304306", "12500047 106 18340205194256635198", "12553582 1 18193557989589707915", "12714826 92 18130511928380608122", "12788726 201 18262527016641416402", "13004483 165 18194966468210894903", "13140716 1 18193844975072418731", "13583140 156 17989193851189670482", "13899415 180 17911786179310190479", "13955234 65 17258515344550690377", "13965767 371 17609782993648544324", "14178342 30 18409443674967680598", "15042514 8 18337680818728738595", "15219462 58 17982129501581385778", "15439362 3 17762619495355074588", "15463212 79 18260263023526055720", "16752209 62 18335688464772179715", "1813 80 17981615071763022807", "20511986 3 17604133870672213908", "20600515 1 17843141443584291531", "21033650 10 18191048792954997030", "21285901 2 18058750094649955143", "21304303 282 18122880093903000597", "2132832 1 18115302431420804180", "22907989 373 18411140268263394829", "23419403 2 17416107607213848953", "23557571 272 18272937132619260908", "23559900 14 18268704081835531088", "23598288 3 18187652392240188827", "25147074 1 17821728351928288972", "266924 1 17895462674632615635", "283562 15 18334574693526128659", "3091708 16 9201405448590157539", "4409770 3 18409440397986696823", "469060 322 18338815441962034273", "5486654 2 18339357471203596317", "59755656 520 17985565371927468441", "633830 44 13470412231740191280", "6442390 28 17983602735725609945", "7164475 11 18335986466798720470", "7471813 234 18043529628010737076", "81228 2 18269011919363735291", "84936 182 17551790322430540401", "9862522 239 17604987005490022196", "9981440 41 17631155399526731430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48306, 10, -2 }, { 883, 10, -2 }, { 418, 10, -2 }, { 147, 10, -2 }, { 1119, 10, -2 }, { 99, 10, -2 }, { -2, 10, -2 }, { -37, 10, -2 }, { 43, 10, -2 }, { -894, 10, -2 }, { 0, 10, 0 }, { 101, 10, -2 }, { -4, 10, -1 }, { -24, 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 { 106383, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2597, 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, 5, 2, 6, 4, 7, 3 } } } } }, 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 -0.53", "10 -0.14", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 0.56", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.27", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.15", "47 0.15", "5 0.27", "9 -0.14" } }, { 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 { 42, 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 { "6", "1 1 donor", "1 2 cation", "6 10 13 14 18 19 22 rings", "6 15 16 20 21 23 24 rings", "6 2 4 5 6 7 8 rings", "6 9 11 12 15 16 17 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }