PC-Compounds ::= { { id { id cid 54692216 }, 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, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, n, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 7, 14, 13, 17, 46, 26, 30, 28, 29, 7, 13, 15, 9, 12, 9, 10, 11, 32, 33, 34, 14, 16, 13, 17, 35, 36, 37, 18, 38, 39, 40, 19, 41, 21, 20, 42, 20, 43, 44, 22, 45, 23, 47, 24, 25, 26, 48, 27, 49, 28, 28, 50, 31, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 9, below 12, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 10, bottom 11, below 32, parity any, type tetrahedral }, planar { left 11, ltop 8, lbottom 13, right 17, rtop 3, rbottom 21, parity same, type planar }, planar { left 21, ltop 17, lbottom 45, right 22, rtop 47, rbottom 23, parity opposite, type planar } }, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 47183, 10, -4 }, { 34488, 10, -4 }, { 9947, 10, -4 }, { -44519, 10, -4 }, { -66903, 10, -4 }, { 44347, 10, -4 }, { 43182, 10, -4 }, { 19631, 10, -4 }, { 28929, 10, -4 }, { 24202, 10, -4 }, { 20239, 10, -4 }, { 52738, 10, -4 }, { 33544, 10, -4 }, { 37657, 10, -4 }, { 57457, 10, -4 }, { 15169, 10, -4 }, { 9242, 10, -4 }, { 41968, 10, -4 }, { 19509, 10, -4 }, { 3289, 10, -3 }, { -4063, 10, -4 }, { -15441, 10, -4 }, { -2891, 10, -3 }, { -30423, 10, -4 }, { -40143, 10, -4 }, { -43169, 10, -4 }, { -52889, 10, -4 }, { -54401, 10, -4 }, { -74727, 10, -4 }, { -32536, 10, -4 }, { -842, 10, -2 }, { 9928, 10, -4 }, { 26219, 10, -4 }, { 28089, 10, -4 }, { 51054, 10, -4 }, { 51416, 10, -4 }, { 63237, 10, -4 }, { 60119, 10, -4 }, { 57479, 10, -4 }, { 64852, 10, -4 }, { 4695, 10, -4 }, { 52386, 10, -4 }, { 12448, 10, -4 }, { 3625, 10, -3 }, { -494, 10, -3 }, { 18638, 10, -4 }, { -15152, 10, -4 }, { -21614, 10, -4 }, { -39154, 10, -4 }, { -61549, 10, -4 }, { -68343, 10, -4 }, { -80433, 10, -4 }, { -35487, 10, -4 }, { -26117, 10, -4 }, { -2726, 10, -3 }, { -90683, 10, -4 }, { -78619, 10, -4 }, { -90449, 10, -4 } }, y { { -1048, 10, -3 }, { 27143, 10, -4 }, { 29332, 10, -4 }, { -19855, 10, -4 }, { -3587, 10, -4 }, { 13025, 10, -4 }, { 1708, 10, -4 }, { -1048, 10, -4 }, { 574, 10, -4 }, { -12958, 10, -4 }, { 11593, 10, -4 }, { 3259, 10, -4 }, { 18037, 10, -4 }, { -16848, 10, -4 }, { 19231, 10, -4 }, { -20059, 10, -4 }, { 17572, 10, -4 }, { -27806, 10, -4 }, { -30971, 10, -4 }, { -34849, 10, -4 }, { 12131, 10, -4 }, { 17626, 10, -4 }, { 12042, 10, -4 }, { -141, 10, -3 }, { 20203, 10, -4 }, { -6702, 10, -4 }, { 14911, 10, -4 }, { 1459, 10, -4 }, { 2321, 10, -4 }, { -27503, 10, -4 }, { -8089, 10, -4 }, { -3311, 10, -4 }, { 9441, 10, -4 }, { -8173, 10, -4 }, { 12678, 10, -4 }, { -4997, 10, -4 }, { 2823, 10, -4 }, { 24738, 10, -4 }, { 26251, 10, -4 }, { 11432, 10, -4 }, { -17205, 10, -4 }, { -30891, 10, -4 }, { -36456, 10, -4 }, { -43358, 10, -4 }, { 3067, 10, -4 }, { 33482, 10, -4 }, { 26919, 10, -4 }, { -7657, 10, -4 }, { 30708, 10, -4 }, { 21371, 10, -4 }, { 6084, 10, -4 }, { 10684, 10, -4 }, { -37681, 10, -4 }, { -23788, 10, -4 }, { -28244, 10, -4 }, { -12029, 10, -4 }, { -16587, 10, -4 }, { -3856, 10, -4 } }, z { { 7304, 10, -4 }, { -11348, 10, -4 }, { -12538, 10, -4 }, { 2897, 10, -4 }, { 234, 10, -4 }, { 4321, 10, -4 }, { 13976, 10, -4 }, { 7617, 10, -4 }, { 19547, 10, -4 }, { -464, 10, -4 }, { -507, 10, -4 }, { 25932, 10, -4 }, { -3105, 10, -4 }, { -216, 10, -4 }, { 2496, 10, -4 }, { -8483, 10, -4 }, { -5337, 10, -4 }, { -7719, 10, -4 }, { -16014, 10, -4 }, { -15616, 10, -4 }, { -3359, 10, -4 }, { -7929, 10, -4 }, { -5782, 10, -4 }, { -2418, 10, -4 }, { -7116, 10, -4 }, { -387, 10, -4 }, { -5087, 10, -4 }, { -1721, 10, -4 }, { 10594, 10, -4 }, { 4063, 10, -4 }, { 16167, 10, -4 }, { 12065, 10, -4 }, { 2543, 10, -3 }, { 26145, 10, -4 }, { 31259, 10, -4 }, { 33029, 10, -4 }, { 2283, 10, -3 }, { 11558, 10, -4 }, { -5884, 10, -4 }, { 473, 10, -4 }, { -8888, 10, -4 }, { -7484, 10, -4 }, { -22181, 10, -4 }, { -21471, 10, -4 }, { 2412, 10, -4 }, { -11579, 10, -4 }, { -13572, 10, -4 }, { -1818, 10, -4 }, { -9738, 10, -4 }, { -6241, 10, -4 }, { 18684, 10, -4 }, { 6413, 10, -4 }, { 6825, 10, -4 }, { 12126, 10, -4 }, { -5509, 10, -4 }, { 8271, 10, -4 }, { 20236, 10, -4 }, { 2408, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342897800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1172603, 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 { 47144, 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 { "10165383 225 18130502025098646984", "11135609 12 18408886217675888371", "12422481 6 18198316556251542530", "12596602 18 16200141140751949359", "12778500 126 16916790630323663803", "13402501 40 18340487742770162903", "13533116 47 17917431995503872571", "13782708 43 17313107441294291257", "14341114 176 18410856547182311549", "14790565 3 17979633760689738772", "14863182 85 18341891888280830124", "15392192 104 18269848656798357451", "15419008 42 17974830801609644821", "15721738 202 18342745087169855968", "15799311 1 18340507598545792749", "15927050 60 17547288265140099404", "16990366 60 18049441449032229082", "16992610 120 18193001637867129340", "17909252 39 18200038318224279094", "1813 80 17168147810654981437", "18681886 176 18338794645735966480", "19301679 30 18409454648804508537", "1979834 28 18342734113844847220", "21197605 99 18337107985464699402", "21792934 111 18338524041811553217", "21859007 373 17605541164505433453", "22149856 69 18343311340612725297", "23559900 14 18268147569689810294", "239999 70 18334290934106325018", "25222932 49 17822279193525157258", "3004659 81 18113338595931188909", "3178227 256 18130497596813090344", "32027 91 17979066085639380047", "3383291 50 18187086166218978659", "3633792 109 18267011775276141765", "4340502 62 17845924196113814920", "46194498 28 18334017163836960413", "465052 167 18113890538521649536", "5104073 3 18200026214674227489", "6176135 31 18411136961344688131", "6823239 73 18338800001063727974", "9709674 26 18409167697306113127" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60364, 10, -2 }, { 176, 10, -1 }, { 356, 10, -2 }, { 156, 10, -2 }, { 3251, 10, -2 }, { 191, 10, -2 }, { 72, 10, -2 }, { 111, 10, -2 }, { 777, 10, -2 }, { -362, 10, -2 }, { -197, 10, -2 }, { -131, 10, -2 }, { 12, 10, -2 }, { 223, 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 { 1312486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3287, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 16, 21, 8, 29, 11, 20, 4, 27, 23, 14, 9, 18, 26, 5, 28, 13, 6, 25, 22, 17, 2, 24, 10, 19, 7, 15, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "10 -0.14", "11 -0.12", "13 0.62", "14 0.08", "15 0.3", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.18", "23 0.03", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 0.28", "3 -0.53", "30 0.28", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "6 -0.66", "7 0.58", "8 0.28" } }, { 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 { 56, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 1 7 8 9 10 14 rings", "6 10 14 16 18 19 20 rings", "6 23 24 25 26 27 28 rings", "6 6 7 8 9 11 13 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }