PC-Compounds ::= { { id { id cid 17417371 }, 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 }, element { o, n, n, n, n, n, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 19, 26, 7, 8, 11, 9, 10, 12, 13, 18, 13, 21, 21, 45, 46, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 35, 36, 14, 15, 16, 37, 17, 38, 19, 39, 19, 40, 20, 22, 21, 23, 24, 41, 25, 42, 25, 43, 44, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 76233, 10, -4 }, { -3333, 10, -4 }, { 23877, 10, -4 }, { -31418, 10, -4 }, { -33518, 10, -4 }, { -50974, 10, -4 }, { 77, 10, -3 }, { 7588, 10, -4 }, { 13069, 10, -4 }, { 20105, 10, -4 }, { -154, 10, -2 }, { 37079, 10, -4 }, { -27609, 10, -4 }, { 39704, 10, -4 }, { 47612, 10, -4 }, { 52862, 10, -4 }, { 60771, 10, -4 }, { -4232, 10, -3 }, { 63396, 10, -4 }, { -49365, 10, -4 }, { -44398, 10, -4 }, { -46991, 10, -4 }, { -60753, 10, -4 }, { -58308, 10, -4 }, { -65199, 10, -4 }, { 86522, 10, -4 }, { -714, 10, -3 }, { 2999, 10, -4 }, { 9985, 10, -4 }, { 4597, 10, -4 }, { 16228, 10, -4 }, { 1037, 10, -3 }, { 18267, 10, -4 }, { 28106, 10, -4 }, { -16673, 10, -4 }, { -14936, 10, -4 }, { 31764, 10, -4 }, { 45756, 10, -4 }, { 54853, 10, -4 }, { 68468, 10, -4 }, { -41776, 10, -4 }, { -66427, 10, -4 }, { -61715, 10, -4 }, { -74002, 10, -4 }, { -54954, 10, -4 }, { -47044, 10, -4 }, { 96079, 10, -4 }, { 85767, 10, -4 }, { 86738, 10, -4 } }, y { { 1217, 10, -3 }, { -12574, 10, -4 }, { -4088, 10, -4 }, { 888, 10, -4 }, { -16821, 10, -4 }, { -16654, 10, -4 }, { 47, 10, -3 }, { -22264, 10, -4 }, { 5815, 10, -4 }, { -17678, 10, -4 }, { -17321, 10, -4 }, { 9, 10, -4 }, { -10651, 10, -4 }, { 11065, 10, -4 }, { -6963, 10, -4 }, { 1515, 10, -3 }, { -2877, 10, -4 }, { 6915, 10, -4 }, { 8179, 10, -4 }, { 1427, 10, -4 }, { -10524, 10, -4 }, { 18871, 10, -4 }, { 7816, 10, -4 }, { 25287, 10, -4 }, { 19755, 10, -4 }, { 4595, 10, -4 }, { 7943, 10, -4 }, { -248, 10, -4 }, { -23726, 10, -4 }, { -32006, 10, -4 }, { 15088, 10, -4 }, { 823, 10, -3 }, { -17801, 10, -4 }, { -24899, 10, -4 }, { -28118, 10, -4 }, { -15864, 10, -4 }, { 16642, 10, -4 }, { -15512, 10, -4 }, { 23751, 10, -4 }, { -8719, 10, -4 }, { 23408, 10, -4 }, { 374, 10, -3 }, { 34602, 10, -4 }, { 24713, 10, -4 }, { -10722, 10, -4 }, { -25464, 10, -4 }, { 9159, 10, -4 }, { 5146, 10, -4 }, { -5736, 10, -4 } }, z { { 6311, 10, -4 }, { -4207, 10, -4 }, { -2331, 10, -4 }, { -11113, 10, -4 }, { 5093, 10, -4 }, { 20869, 10, -4 }, { -9545, 10, -4 }, { -576, 10, -3 }, { -2165, 10, -4 }, { 1757, 10, -4 }, { -10969, 10, -4 }, { -149, 10, -4 }, { -5266, 10, -4 }, { 7941, 10, -4 }, { -6066, 10, -4 }, { 10113, 10, -4 }, { -3895, 10, -4 }, { -6055, 10, -4 }, { 4194, 10, -4 }, { 4784, 10, -4 }, { 9911, 10, -4 }, { -11458, 10, -4 }, { 999, 10, -3 }, { -6339, 10, -4 }, { 4397, 10, -4 }, { -43, 10, -4 }, { -8358, 10, -4 }, { -20279, 10, -4 }, { -16379, 10, -4 }, { -1704, 10, -4 }, { -7107, 10, -4 }, { 8197, 10, -4 }, { 12579, 10, -4 }, { -236, 10, -4 }, { -9405, 10, -4 }, { -2184, 10, -3 }, { 12823, 10, -4 }, { -12517, 10, -4 }, { 16448, 10, -4 }, { -8821, 10, -4 }, { -19866, 10, -4 }, { 18305, 10, -4 }, { -10767, 10, -4 }, { 8373, 10, -4 }, { 2804, 10, -3 }, { 23979, 10, -4 }, { 2734, 10, -4 }, { -10956, 10, -4 }, { 3588, 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 "0109C49B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102375, 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 { 50927, 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 18260548913729146329", "10066227 112 18201998841808993848", "10100884 174 17461447111352465403", "10319926 262 18041573489614537231", "10554248 39 16702308932112566700", "10670039 82 14692574299652505427", "10674148 151 18408320004865913120", "11089746 13 17418086615963076856", "11315181 36 17313103090133626599", "12166972 35 10879985878783104354", "12403259 118 18187369861060063583", "12623949 98 13407341916914387264", "12633257 1 16732990842492324319", "13668630 136 8502651506507257473", "13862211 1 8574714611457503940", "13911987 19 17489301954915437767", "14849402 71 16806179894510295132", "14856354 85 17095248046281169499", "14933364 13 18409730664608266932", "15142383 8 18201717350163850648", "15183329 4 15697999626428290108", "15348495 7 18260831548246943224", "15350500 55 18188202084273613541", "15461852 350 18131064974434578327", "15716309 27 14634587176957409814", "15778101 99 18343299288201178367", "16110190 28 18114185263045558181", "17093844 174 18341326768672565787", "17780758 139 14707207704528714157", "17870717 6 11383829360381880213", "18643901 69 10663814183949829737", "19377110 9 15791731884473221718", "20028762 73 11458427925264870752", "20281389 69 18413107259962946060", "21033648 144 18337945693909493271", "21033648 29 18270951436162899632", "21033650 10 12823304481360614055", "21054139 6 11167944671473302220", "21307412 95 10447343400031564721", "21756936 100 18409162238271395607", "22288116 15 15051724326731187317", "23198884 109 15051731984815838765", "23522609 53 16226917491440697134", "23576562 1 14548153537691805104", "25122255 55 8358255973178750481", "2838139 119 16415483770006204048", "312425 54 17312821550358101131", "3663271 9 17530961393476267968", "4073 2 18114186332460714186", "4938544 92 16153695484993727005", "504843 32 17418088870811028278", "5104073 3 18114461167570810323", "5364581 5 18042975448481325565", "5385378 56 18337956679629285810", "54039377 194 7853564725650212945", "5718773 13 7997387422728137721", "6086070 43 16844998104867411346", "636775 8 8214141906722556920", "6608658 132 15195011492731470523", "7226269 152 18060420231099910912", "9953998 17 17458064863497790105", "999808 66 11314310533701584065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50429, 10, -2 }, { 2213, 10, -2 }, { 224, 10, -2 }, { 119, 10, -2 }, { 2248, 10, -2 }, { 2, 10, -2 }, { -24, 10, -2 }, { -1276, 10, -2 }, { -452, 10, -2 }, { -25, 10, -1 }, { 4, 10, -2 }, { -141, 10, -2 }, { 13, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1096367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2749, 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, 24, 44, 39, 21, 52, 34, 20, 42, 50, 41, 25, 19, 15, 26, 47, 6, 49, 30, 51, 27, 8, 38, 11, 43, 22, 36, 16, 31, 28, 10, 4, 45, 7, 48, 35, 18, 33, 37, 32, 12, 14, 17, 23, 3, 2, 40, 5, 29, 46, 9, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.37", "11 0.41", "12 0.1", "13 0.48", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.31", "19 0.08", "2 -0.81", "21 0.41", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "3 -0.84", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.4", "5 -0.62", "6 -0.9", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 52, 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 1 acceptor", "1 2 cation", "1 3 cation", "1 6 donor", "3 4 5 13 cation", "3 5 6 21 cation", "6 12 14 15 16 17 19 rings", "6 18 20 22 23 24 25 rings", "6 2 3 7 8 9 10 rings", "6 4 5 13 18 20 21 rings" } } }, count { heavy-atom 26, 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 } } }