PC-Compounds ::= { { id { id cid 17756669 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16 }, aid2 { 13, 16, 15, 16, 7, 10, 25, 5, 6, 7, 17, 6, 18, 19, 20, 21, 8, 22, 9, 23, 24, 11, 12, 26, 27, 28, 13, 29, 14, 30, 15, 15, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 4, bottom 8, below 22, 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 }, conformers { { x { { -29624, 10, -4 }, { -38606, 10, -4 }, { 38488, 10, -4 }, { 22085, 10, -4 }, { 27967, 10, -4 }, { 13213, 10, -4 }, { 24833, 10, -4 }, { 14757, 10, -4 }, { 564, 10, -4 }, { 43461, 10, -4 }, { -7394, 10, -4 }, { -4676, 10, -4 }, { -20449, 10, -4 }, { -17933, 10, -4 }, { -25579, 10, -4 }, { -41105, 10, -4 }, { 2158, 10, -3 }, { 31287, 10, -4 }, { 33831, 10, -4 }, { 9232, 10, -4 }, { 6634, 10, -4 }, { 24085, 10, -4 }, { 17277, 10, -4 }, { 155, 10, -2 }, { 38752, 10, -4 }, { 43233, 10, -4 }, { 53933, 10, -4 }, { 38039, 10, -4 }, { -3542, 10, -4 }, { 1566, 10, -4 }, { -22008, 10, -4 }, { -49306, 10, -4 }, { -44168, 10, -4 } }, y { { 11518, 10, -4 }, { -2658, 10, -4 }, { -3932, 10, -4 }, { 13374, 10, -4 }, { 22888, 10, -4 }, { 20144, 10, -4 }, { -1381, 10, -4 }, { -10016, 10, -4 }, { -833, 10, -3 }, { -16507, 10, -4 }, { 1437, 10, -4 }, { -16599, 10, -4 }, { 2618, 10, -4 }, { -15196, 10, -4 }, { -5475, 10, -4 }, { 8113, 10, -4 }, { 16716, 10, -4 }, { 32554, 10, -4 }, { 18907, 10, -4 }, { 14406, 10, -4 }, { 2798, 10, -3 }, { -3996, 10, -4 }, { -20665, 10, -4 }, { -7666, 10, -4 }, { -4109, 10, -4 }, { -16651, 10, -4 }, { -17709, 10, -4 }, { -25196, 10, -4 }, { 7882, 10, -4 }, { -24168, 10, -4 }, { -21544, 10, -4 }, { 5188, 10, -4 }, { 16978, 10, -4 } }, z { { -10174, 10, -4 }, { 7122, 10, -4 }, { -482, 10, -3 }, { -1486, 10, -4 }, { 8516, 10, -4 }, { 8547, 10, -4 }, { -113, 10, -4 }, { -8065, 10, -4 }, { -3771, 10, -4 }, { 497, 10, -4 }, { -9806, 10, -4 }, { 6321, 10, -4 }, { -5501, 10, -4 }, { 10494, 10, -4 }, { 4376, 10, -4 }, { -2136, 10, -4 }, { -11789, 10, -4 }, { 493, 10, -3 }, { 16705, 10, -4 }, { 16824, 10, -4 }, { 4988, 10, -4 }, { 10538, 10, -4 }, { -7318, 10, -4 }, { -1878, 10, -3 }, { -15008, 10, -4 }, { 11445, 10, -4 }, { -2471, 10, -4 }, { -333, 10, -3 }, { -17635, 10, -4 }, { 11008, 10, -4 }, { 18279, 10, -4 }, { -8793, 10, -4 }, { 3537, 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 "010EF1FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 3747, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30601, 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 { "10130415 120 18410573955730355802", "104564 63 17915191122013362720", "10465860 250 18336541613123748834", "10608611 8 18337670922522389925", "12403259 226 18408882966701948397", "12403259 415 18187078447613692253", "124424 183 18409449155055696062", "12500047 106 18113616789542374643", "12507560 18 18261675857492539714", "13134695 92 18130782335616974020", "13464514 151 17977095769750906245", "13922767 16 18341892978717102798", "14115302 16 18041291988894201990", "14866123 147 16898211933705909298", "15219456 202 18338517546486171152", "15295992 7 18411706495261038553", "15653759 3 18186522124367248088", "15775835 57 17702947083417774716", "16945 1 18130796628682468911", "17802600 8 18410853239841254837", "17804303 29 18187652383639788814", "18186145 218 18344148102682507317", "19049666 15 18408321103248808488", "192875 21 17775568619641327072", "20233049 118 18334294228362104252", "20511035 2 18267307714984682950", "20681677 76 18267864067594128027", "21130352 189 18342457036930497936", "21501502 16 18198621227528778742", "21524375 3 18334294228283359663", "21618674 57 18261394390804855770", "21639500 275 17917142905027964993", "23175994 123 18270407083729073518", "23402539 116 17988072288408584119", "23493267 7 16081647769048250261", "23559900 14 18186523223784053990", "25 1 18338234860544895863", "27216 239 17763170741185582592", "2748010 2 18337111288352117742", "3286 77 18411981377315133135", "351380 180 18412258424439076253", "3524813 1 18262230028406415213", "53812653 166 18187647964239578575", "57426455 114 18260544515703877114", "598444 67 18260830410106749427", "69090 78 18411980295411103599", "7364860 26 18045214943150449891", "74978 22 18201719608652049110", "77492 1 16343709841172533263", "81228 2 17608086790962297843", "9971528 1 17489591121988743094" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31255, 10, -2 }, { 728, 10, -2 }, { 21, 10, -1 }, { 103, 10, -2 }, { 8, 10, -2 }, { 65, 10, -2 }, { -3, 10, -2 }, { 1, 10, -1 }, { -9, 10, -2 }, { -167, 10, -2 }, { -59, 10, -2 }, { 26, 10, -2 }, { 3, 10, -2 }, { 107, 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 { 664475, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1765, 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 "2012.02.08" }, value ivec { 1, 17, 36, 10, 58, 62, 39, 40, 23, 27, 20, 22, 38, 33, 3, 46, 54, 55, 5, 32, 63, 37, 49, 21, 47, 43, 4, 51, 50, 44, 9, 2, 6, 7, 35, 13, 28, 29, 8, 19, 11, 52, 24, 48, 14, 15, 61, 18, 26, 57, 53, 59, 56, 60, 31, 12, 30, 41, 45, 25, 16, 42, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "10 0.27", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "16 0.56", "17 0.1", "18 0.1", "19 0.1", "2 -0.36", "20 0.1", "21 0.1", "25 0.36", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "4 -0.19", "5 -0.2", "6 -0.2", "7 0.37", "8 0.14", "9 -0.14" } }, { 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 { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 2 13 15 16 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 16, 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 1 } } }