PC-Compounds ::= { { id { id cid 24871512 }, 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 }, 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, 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, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24 }, aid2 { 3, 4, 7, 24, 18, 8, 18, 40, 18, 19, 41, 22, 23, 12, 13, 14, 12, 15, 16, 25, 13, 15, 17, 26, 14, 16, 17, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 20, 21, 42, 22, 43, 44, 23, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -5812, 10, -3 }, { 8269, 10, -4 }, { -63704, 10, -4 }, { -66362, 10, -4 }, { 12187, 10, -4 }, { -9049, 10, -4 }, { -45105, 10, -4 }, { 26376, 10, -4 }, { 48666, 10, -4 }, { 4748, 10, -3 }, { 43903, 10, -4 }, { 33575, 10, -4 }, { 32393, 10, -4 }, { 28829, 10, -4 }, { 54433, 10, -4 }, { 50874, 10, -4 }, { 49692, 10, -4 }, { 4182, 10, -4 }, { -19574, 10, -4 }, { -25871, 10, -4 }, { -30243, 10, -4 }, { -3471, 10, -3 }, { -3911, 10, -3 }, { -49014, 10, -4 }, { 53669, 10, -4 }, { 51635, 10, -4 }, { 45532, 10, -4 }, { 31898, 10, -4 }, { 29739, 10, -4 }, { 27366, 10, -4 }, { 30679, 10, -4 }, { 24782, 10, -4 }, { 23732, 10, -4 }, { 65233, 10, -4 }, { 53061, 10, -4 }, { 46945, 10, -4 }, { 61613, 10, -4 }, { 60409, 10, -4 }, { 44911, 10, -4 }, { 7853, 10, -4 }, { -11486, 10, -4 }, { -14957, 10, -4 }, { -32014, 10, -4 }, { -18129, 10, -4 }, { -2556, 10, -3 }, { -36583, 10, -4 }, { -39457, 10, -4 }, { -28529, 10, -4 }, { -33287, 10, -4 }, { -46994, 10, -4 }, { -56325, 10, -4 }, { -42555, 10, -4 }, { -43371, 10, -4 } }, y { { 912, 10, -3 }, { -17282, 10, -4 }, { 10473, 10, -4 }, { 5976, 10, -4 }, { 1341, 10, -4 }, { -7267, 10, -4 }, { -2018, 10, -4 }, { 2351, 10, -4 }, { -9529, 10, -4 }, { 15444, 10, -4 }, { 5496, 10, -4 }, { -10555, 10, -4 }, { 14316, 10, -4 }, { 441, 10, -3 }, { 2476, 10, -4 }, { -742, 10, -3 }, { 17425, 10, -4 }, { -8547, 10, -4 }, { -16186, 10, -4 }, { -11386, 10, -4 }, { -17895, 10, -4 }, { 909, 10, -4 }, { -5547, 10, -4 }, { 23895, 10, -4 }, { -18728, 10, -4 }, { 23961, 10, -4 }, { 6963, 10, -4 }, { -12265, 10, -4 }, { -19442, 10, -4 }, { 2363, 10, -3 }, { 13148, 10, -4 }, { -3792, 10, -4 }, { 13509, 10, -4 }, { 3217, 10, -4 }, { 1024, 10, -4 }, { -15997, 10, -4 }, { -6854, 10, -4 }, { 1843, 10, -3 }, { 26731, 10, -4 }, { 8099, 10, -4 }, { 732, 10, -4 }, { -25972, 10, -4 }, { -19502, 10, -4 }, { -9163, 10, -4 }, { -20239, 10, -4 }, { -26458, 10, -4 }, { 3358, 10, -4 }, { 9402, 10, -4 }, { 2846, 10, -4 }, { -791, 10, -3 }, { 31908, 10, -4 }, { 26545, 10, -4 }, { 2269, 10, -3 } }, z { { 41, 10, -3 }, { 7701, 10, -4 }, { 13677, 10, -4 }, { -11046, 10, -4 }, { -5567, 10, -4 }, { -4083, 10, -4 }, { 1036, 10, -4 }, { -2941, 10, -4 }, { -4638, 10, -4 }, { -7851, 10, -4 }, { 15039, 10, -4 }, { -7442, 10, -4 }, { -10641, 10, -4 }, { 12163, 10, -4 }, { -12331, 10, -4 }, { 10437, 10, -4 }, { 7242, 10, -4 }, { 63, 10, -4 }, { 205, 10, -4 }, { 1331, 10, -3 }, { -10655, 10, -4 }, { 11328, 10, -4 }, { -1216, 10, -3 }, { -3255, 10, -4 }, { -7864, 10, -4 }, { -13351, 10, -4 }, { 25774, 10, -4 }, { -18159, 10, -4 }, { -232, 10, -3 }, { -772, 10, -3 }, { -21424, 10, -4 }, { 18185, 10, -4 }, { 15606, 10, -4 }, { -10564, 10, -4 }, { -23117, 10, -4 }, { 16035, 10, -4 }, { 12603, 10, -4 }, { 9353, 10, -4 }, { 10538, 10, -4 }, { -11786, 10, -4 }, { -9839, 10, -4 }, { 2024, 10, -4 }, { 17425, 10, -4 }, { 20749, 10, -4 }, { -20289, 10, -4 }, { -8006, 10, -4 }, { 20884, 10, -4 }, { 824, 10, -3 }, { -16084, 10, -4 }, { -19378, 10, -4 }, { -4654, 10, -4 }, { 5118, 10, -4 }, { -12501, 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 "017B825800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 454341, 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 { 63348, 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 16950287325510846229", "10014705 185 18201438107931934355", "10447042 23 13110963124028289980", "11089746 13 17989202637938338562", "11135609 149 16125855743130708700", "11135609 99 10015589377059269884", "11405975 8 17749672986192508082", "11552529 35 17096943579115704643", "12236239 1 18413387648555959223", "12596602 18 16587746438911359809", "12616971 3 17822283613236304526", "12633257 1 15936419952683288195", "128620 24 11743845754766679762", "13167372 99 18335983081963694260", "13533116 47 17916871209860930462", "13685833 64 10879985879246756405", "1420 363 8646768902396510341", "14251758 9 18260551099645927910", "14341114 176 15285357314506850206", "14461889 52 8285904754165706492", "14528608 73 17275102846805881567", "15142383 8 16877935023680824340", "15183329 4 17346883334312978137", "15348495 7 16443634592013897025", "15788980 27 18408886260651934946", "15799311 1 13984672420757742761", "17844677 252 18261681487851629998", "17857418 61 10303813176887291133", "1813 80 8935004793144507258", "18222031 100 11600007660890719402", "19377110 9 12901554571687354166", "200 152 11743840266194244207", "20281389 69 18408319982552604845", "20511986 3 17917415536946744038", "21033648 29 18341608269508751472", "21150785 3 12607403325920981872", "21623969 137 13045943503724947976", "22061861 79 16272212985153677717", "23198884 109 17132115732802917109", "23522609 53 9870627719016002163", "23559900 14 17060053774361071402", "239999 70 10665227043184697816", "268830 7 17968087689911370476", "2767999 5 18342454833686160713", "2838139 119 18271520914878242409", "29717793 49 15267069133639224972", "300161 21 18272931656783826270", "312425 54 13912604931785499293", "34797466 226 16199872881109923193", "351380 3 8718827578956308809", "4325135 7 10591756597779033162", "465052 167 11241965971739966784", "5104073 3 17531523312595405296", "5283173 99 17489588927028626033", "542803 24 18334012804492542831", "57724786 102 17749397021917561388", "59682541 52 17131832010941184733", "59755656 215 18271812268110916302", "59755656 520 18113900464154556587", "633830 44 18187645846958267526", "7495541 125 8574711287105545662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46521, 10, -2 }, { 1704, 10, -2 }, { 189, 10, -2 }, { 141, 10, -2 }, { 1294, 10, -2 }, { 36, 10, -2 }, { -2, 10, -1 }, { 7, 10, 0 }, { 4, 10, -1 }, { 76, 10, -2 }, { 15, 10, -2 }, { -27, 10, -2 }, { 3, 10, -2 }, { -25, 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 { 971468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2668, 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 { 2, 40, 15, 33, 42, 45, 24, 47, 18, 46, 57, 55, 28, 38, 39, 41, 16, 56, 35, 22, 9, 58, 51, 43, 6, 50, 17, 21, 29, 53, 48, 32, 10, 52, 27, 54, 5, 37, 49, 30, 44, 36, 25, 23, 31, 34, 13, 26, 19, 14, 11, 20, 8, 12, 3, 7, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 1.33", "18 0.69", "19 0.3", "2 -0.57", "22 0.36", "23 0.36", "24 0.11", "3 -0.65", "4 -0.65", "40 0.37", "41 0.37", "5 -0.73", "6 -0.73", "7 -0.85", "8 0.3" } }, { 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 { 74, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 19 20 21 22 23 rings", "6 8 10 11 13 14 17 rings", "6 8 9 10 12 13 15 rings", "6 8 9 11 12 14 16 rings", "6 9 10 11 15 16 17 rings" } } }, count { heavy-atom 24, 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 3 } } }