PC-Compound ::= { id { id cid 222425 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 14, 10, 15, 5, 12, 13, 5, 6, 7, 16, 17, 8, 11, 9, 10, 18, 10, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -6532, 10, -4 }, { 35264, 10, -4 }, { -27458, 10, -4 }, { -5544, 10, -4 }, { -20358, 10, -4 }, { 1865, 10, -4 }, { 624, 10, -4 }, { 15605, 10, -4 }, { 14365, 10, -4 }, { 21856, 10, -4 }, { -4592, 10, -4 }, { -24964, 10, -4 }, { -41803, 10, -4 }, { 672, 10, -4 }, { 41, 10, -1 }, { -22022, 10, -4 }, { -24494, 10, -4 }, { 21543, 10, -4 }, { 19248, 10, -4 }, { 2816, 10, -4 }, { -11576, 10, -4 }, { -9804, 10, -4 }, { -27827, 10, -4 }, { -30802, 10, -4 }, { -14555, 10, -4 }, { -46242, 10, -4 }, { -43711, 10, -4 }, { -47068, 10, -4 }, { 8045, 10, -4 }, { 5034, 10, -4 }, { -6595, 10, -4 }, { 37047, 10, -4 }, { 40038, 10, -4 }, { 51722, 10, -4 } }, y { { -18592, 10, -4 }, { 3005, 10, -4 }, { -3524, 10, -4 }, { 5352, 10, -4 }, { 6133, 10, -4 }, { 17019, 10, -4 }, { -7096, 10, -4 }, { 16232, 10, -4 }, { -7883, 10, -4 }, { 3782, 10, -4 }, { 30467, 10, -4 }, { -815, 10, -4 }, { -3168, 10, -4 }, { -30868, 10, -4 }, { -10044, 10, -4 }, { 3836, 10, -4 }, { 16118, 10, -4 }, { 25256, 10, -4 }, { -1749, 10, -3 }, { 38517, 10, -4 }, { 31865, 10, -4 }, { 31799, 10, -4 }, { 9392, 10, -4 }, { -7713, 10, -4 }, { -2419, 10, -4 }, { 6601, 10, -4 }, { -5494, 10, -4 }, { -10771, 10, -4 }, { -31836, 10, -4 }, { -32318, 10, -4 }, { -38937, 10, -4 }, { -15816, 10, -4 }, { -15336, 10, -4 }, { -8751, 10, -4 } }, z { { 4441, 10, -4 }, { -3109, 10, -4 }, { -2306, 10, -4 }, { 3623, 10, -4 }, { 6074, 10, -4 }, { 2075, 10, -4 }, { 2927, 10, -4 }, { -192, 10, -4 }, { 659, 10, -4 }, { -9, 10, -2 }, { 2801, 10, -4 }, { -1646, 10, -3 }, { 515, 10, -4 }, { 3567, 10, -4 }, { -3716, 10, -4 }, { 16683, 10, -4 }, { 4354, 10, -4 }, { -1428, 10, -4 }, { 103, 10, -4 }, { 2134, 10, -4 }, { -5516, 10, -4 }, { 12339, 10, -4 }, { -19273, 10, -4 }, { -22676, 10, -4 }, { -19427, 10, -4 }, { -1722, 10, -4 }, { 11052, 10, -4 }, { -5362, 10, -4 }, { 11613, 10, -4 }, { -6377, 10, -4 }, { 4998, 10, -4 }, { -12145, 10, -4 }, { 5827, 10, -4 }, { -5534, 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 "000364D900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 66599, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "108231 29 18412825815067123329", "10967382 1 18338520840979210336", "11206711 2 18336549300682776676", "11471102 20 18410288142741743653", "11680986 33 18053102010470089144", "12032990 46 18410581703223610379", "12715332 25 18200879581652799439", "13140716 1 18265612259543936546", "13380535 21 17903083574381905029", "13690532 89 18408605846822270810", "14115302 16 18187657945965023502", "14614273 12 17971756562392049356", "14648413 74 17905608057347905040", "14911166 2 18409172129638470550", "14993402 34 18408888446911464966", "16945 1 18409168818271614704", "18186145 218 18337380630199159005", "187816 3 18409731759503135166", "193761 8 17761494681758453160", "20510252 161 18271526386687754960", "20511035 2 17769656726023180228", "21029758 11 18343301483293651816", "21501502 16 17832422372990548517", "21634736 98 17912346930150470975", "221490 88 18049163564404733795", "22713019 99 18341617009825454494", "2334 1 17977952602888613234", "23388829 49 17975673023005366370", "23402539 116 18342452613082411318", "23419403 2 16042165611811353170", "23493267 7 17240761744380308305", "23559900 14 18340209721764647028", "25 1 18261382313852645933", "2748010 2 18051419757948454560", "3060560 45 18264469824060464055", "3250762 1 17689436404910441411", "353137 74 18338231548887766212", "43471831 8 18191588545315792850", "528886 8 18410853265653133401", "589210 1 17689435305309084258", "81228 2 18271261425686249864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 549, 10, -2 }, { 271, 10, -2 }, { 88, 10, -2 }, { 52, 10, -2 }, { 3, 10, -2 }, { 28, 10, -2 }, { 126, 10, -2 }, { 121, 10, -2 }, { 21, 10, -2 }, { -54, 10, -2 }, { -48, 10, -2 }, { 5, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 595276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 3, 5, 8, 6, 7, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.36", "10 0.08", "11 0.14", "12 0.27", "13 0.27", "14 0.28", "15 0.28", "18 0.15", "19 0.15", "2 -0.36", "3 -0.81", "4 -0.14", "5 0.41", "6 -0.14", "7 0.08", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 15, 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 } }