PC-Compounds ::= { { id { id cid 2327941 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 3, 4, 6, 13, 7, 21, 19, 8, 9, 16, 19, 10, 26, 27, 11, 28, 29, 12, 30, 31, 12, 32, 33, 34, 35, 14, 15, 17, 36, 18, 37, 17, 18, 38, 39, 20, 21, 22, 23, 24, 40, 25, 41, 25, 42, 43 }, order { double, double, single, single, single, single, double, single, single, 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, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -3714, 10, -3 }, { 27389, 10, -4 }, { -39541, 10, -4 }, { -40776, 10, -4 }, { 27731, 10, -4 }, { -43987, 10, -4 }, { 20438, 10, -4 }, { -39794, 10, -4 }, { -43544, 10, -4 }, { -49032, 10, -4 }, { -52844, 10, -4 }, { -49303, 10, -4 }, { -20001, 10, -4 }, { -1284, 10, -3 }, { -13997, 10, -4 }, { 6896, 10, -4 }, { 703, 10, -4 }, { -454, 10, -4 }, { 29785, 10, -4 }, { 43227, 10, -4 }, { 43401, 10, -4 }, { 54784, 10, -4 }, { 55223, 10, -4 }, { 66727, 10, -4 }, { 66947, 10, -4 }, { -40408, 10, -4 }, { -2952, 10, -3 }, { -33343, 10, -4 }, { -46884, 10, -4 }, { -592, 10, -2 }, { -45759, 10, -4 }, { -52273, 10, -4 }, { -63213, 10, -4 }, { -3949, 10, -3 }, { -56586, 10, -4 }, { -17496, 10, -4 }, { -19537, 10, -4 }, { 5841, 10, -4 }, { 4028, 10, -4 }, { 54661, 10, -4 }, { 55491, 10, -4 }, { 75926, 10, -4 }, { 76318, 10, -4 } }, y { { -14606, 10, -4 }, { 12428, 10, -4 }, { -24866, 10, -4 }, { -16614, 10, -4 }, { -16884, 10, -4 }, { 132, 10, -4 }, { -543, 10, -4 }, { 4432, 10, -4 }, { 11376, 10, -4 }, { 15517, 10, -4 }, { 22552, 10, -4 }, { 27269, 10, -4 }, { -10426, 10, -4 }, { -1277, 10, -3 }, { -4867, 10, -4 }, { -3858, 10, -4 }, { -9464, 10, -4 }, { -1559, 10, -4 }, { -7378, 10, -4 }, { -1518, 10, -4 }, { 9177, 10, -4 }, { -5862, 10, -4 }, { 15873, 10, -4 }, { 827, 10, -4 }, { 11633, 10, -4 }, { -3981, 10, -4 }, { 8208, 10, -4 }, { 15247, 10, -4 }, { 7974, 10, -4 }, { 11562, 10, -4 }, { 18959, 10, -4 }, { 30977, 10, -4 }, { 18966, 10, -4 }, { 32167, 10, -4 }, { 34728, 10, -4 }, { -17009, 10, -4 }, { -301, 10, -3 }, { -10959, 10, -4 }, { 2599, 10, -4 }, { -14218, 10, -4 }, { 24248, 10, -4 }, { -2353, 10, -4 }, { 16747, 10, -4 } }, z { { 4658, 10, -4 }, { 11824, 10, -4 }, { -5256, 10, -4 }, { 18517, 10, -4 }, { -12611, 10, -4 }, { -794, 10, -4 }, { 2697, 10, -4 }, { -14461, 10, -4 }, { 9015, 10, -4 }, { -194, 10, -2 }, { 4408, 10, -4 }, { -9668, 10, -4 }, { 4074, 10, -4 }, { -755, 10, -3 }, { 15251, 10, -4 }, { 3161, 10, -4 }, { -801, 10, -3 }, { 14791, 10, -4 }, { -5205, 10, -4 }, { -3532, 10, -4 }, { 5315, 10, -4 }, { -989, 10, -3 }, { 8072, 10, -4 }, { -7167, 10, -4 }, { 1763, 10, -4 }, { -21438, 10, -4 }, { -14328, 10, -4 }, { 9919, 10, -4 }, { 18865, 10, -4 }, { -20563, 10, -4 }, { -29274, 10, -4 }, { 1139, 10, -3 }, { 4509, 10, -4 }, { -9543, 10, -4 }, { -13038, 10, -4 }, { -16394, 10, -4 }, { 24402, 10, -4 }, { -17448, 10, -4 }, { 2377, 10, -3 }, { -16807, 10, -4 }, { 14971, 10, -4 }, { -11995, 10, -4 }, { 3788, 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 "0023858500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 557697, 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 { 35603, 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 { "10087517 78 17894908537878382197", "10291535 26 18411422791629142657", "105312 117 18412544297546915383", "10554248 39 17989211422048662892", "10763959 59 18412828010602773260", "11089746 13 17489866034171107296", "11315181 36 16660645210361650814", "12236239 1 14562803400671286226", "12403259 415 18271806864973232680", "12422481 6 15502643841796435210", "12596602 18 14201402663825646741", "12616971 3 14404911352709608699", "13073987 5 18040152915906236755", "13690498 29 16915639571052290191", "14068700 675 16734401615175544459", "14251752 14 18408882915447210002", "14347329 18 18341885247628875209", "14856354 85 16805329919791247819", "14950920 106 13623828106818046021", "15183329 4 18131348575077448664", "15209294 21 17167576068945319123", "15510800 12 10663520639683202549", "16079462 125 18342171176876613232", "17349148 13 14764348266423345419", "17780758 139 12685092558323688837", "17844677 252 18262241139428456064", "17980427 23 17240770609266784318", "18927931 339 11959729387203318357", "19377110 9 15791451530214066873", "19489759 90 18114180873472559931", "200 152 16774081777954971314", "20281389 69 18187364307155912808", "20511986 3 17561070424571549974", "21033648 29 18342166804394281824", "21054139 6 13326568549642326292", "21267235 1 17345492504129076950", "21279426 13 18201727223871716678", "21709351 56 18200872980340208980", "21756936 100 17458065954503639401", "21859007 373 18271227354085490736", "22393880 68 18201431501866213651", "23081809 10 17458058292429832058", "23198884 109 18343016671332677797", "23559900 14 17632291302744553858", "23569914 152 16837421095315028068", "23569914 2 17763692846291013568", "25122255 55 10015578432580181693", "2838139 119 18340762654773042340", "29717793 49 16415489233848273188", "32027 91 17843981247183056510", "392239 28 11891338616835678701", "4015057 19 15769485551566020082", "4098825 35 17918274221732339941", "4169191 19 17489022794889872480", "484985 159 14261343718110347077", "5104073 3 17894909598777314178", "5283173 99 18411699868031814920", "542803 24 17313103085975887170", "5718773 13 9078241442188223721", "7226269 152 17894348856432100100", "7495541 125 10087637105287656802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49462, 10, -2 }, { 1671, 10, -2 }, { 222, 10, -2 }, { 154, 10, -2 }, { 1289, 10, -2 }, { 49, 10, -2 }, { 0, 10, 0 }, { 791, 10, -2 }, { -297, 10, -2 }, { -334, 10, -2 }, { -2, 10, -1 }, { -123, 10, -2 }, { 6, 10, -2 }, { 214, 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 { 1051304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2765, 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 "2010.05.05" }, value ivec { 2, 11, 10, 14, 5, 9, 6, 12, 13, 7, 8, 4, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.45", "13 -0.01", "14 -0.15", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.09", "20 0.09", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.65", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.85", "7 -0.19", "8 0.36", "9 0.36" } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 7 19 20 21 rings", "6 13 14 15 16 17 18 rings", "6 20 21 22 23 24 25 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 1 } } }