PC-Compound ::= { id { id cid 21320 }, 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 }, element { cl, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 21, 11, 45, 14, 47, 19, 24, 52, 27, 8, 11, 12, 17, 9, 13, 28, 10, 18, 29, 14, 16, 30, 15, 19, 14, 31, 32, 15, 33, 34, 35, 36, 37, 20, 22, 23, 38, 39, 40, 21, 41, 24, 21, 25, 42, 43, 44, 26, 46, 48, 49, 27, 50, 27, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 18, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 14, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 15, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 20, bottom 22, below 23, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -356, 10, -2 }, { 30945, 10, -4 }, { 1273, 10, -4 }, { 52793, 10, -4 }, { 62068, 10, -4 }, { -59939, 10, -4 }, { 20348, 10, -4 }, { 10097, 10, -4 }, { -3331, 10, -4 }, { -9499, 10, -4 }, { 32515, 10, -4 }, { 14318, 10, -4 }, { 1804, 10, -3 }, { 191, 10, -4 }, { 32287, 10, -4 }, { -24376, 10, -4 }, { 24164, 10, -4 }, { -12856, 10, -4 }, { 45642, 10, -4 }, { -32145, 10, -4 }, { -25904, 10, -4 }, { -26139, 10, -4 }, { -30191, 10, -4 }, { 495, 10, -2 }, { -43531, 10, -4 }, { -41453, 10, -4 }, { -49216, 10, -4 }, { 7936, 10, -4 }, { -1558, 10, -4 }, { -10055, 10, -4 }, { 13527, 10, -4 }, { 21033, 10, -4 }, { 13942, 10, -4 }, { 18131, 10, -4 }, { -367, 10, -3 }, { 39469, 10, -4 }, { 34471, 10, -4 }, { 30599, 10, -4 }, { 15536, 10, -4 }, { 29609, 10, -4 }, { -8811, 10, -4 }, { -36763, 10, -4 }, { -22071, 10, -4 }, { -21318, 10, -4 }, { 37416, 10, -4 }, { -25098, 10, -4 }, { 7115, 10, -4 }, { 42072, 10, -4 }, { 50492, 10, -4 }, { -48967, 10, -4 }, { -4523, 10, -3 }, { 61107, 10, -4 } }, y { { 33531, 10, -4 }, { 1919, 10, -4 }, { -19178, 10, -4 }, { 3662, 10, -4 }, { -18542, 10, -4 }, { -10809, 10, -4 }, { -81, 10, -4 }, { 10995, 10, -4 }, { 92, 10, -2 }, { -439, 10, -3 }, { 497, 10, -3 }, { -13687, 10, -4 }, { 23877, 10, -4 }, { -16227, 10, -4 }, { 20312, 10, -4 }, { -5769, 10, -4 }, { -293, 10, -4 }, { 20698, 10, -4 }, { -1244, 10, -4 }, { 5962, 10, -4 }, { 19178, 10, -4 }, { -4842, 10, -4 }, { -19221, 10, -4 }, { -13781, 10, -4 }, { 4102, 10, -4 }, { -20983, 10, -4 }, { -9361, 10, -4 }, { 10449, 10, -4 }, { 888, 10, -3 }, { -3929, 10, -4 }, { -14241, 10, -4 }, { -21777, 10, -4 }, { 32189, 10, -4 }, { 26945, 10, -4 }, { -25261, 10, -4 }, { 23886, 10, -4 }, { 25569, 10, -4 }, { -8886, 10, -4 }, { -1012, 10, -4 }, { 8679, 10, -4 }, { 30706, 10, -4 }, { -5138, 10, -4 }, { 4385, 10, -4 }, { -13205, 10, -4 }, { 7131, 10, -4 }, { -28167, 10, -4 }, { -26892, 10, -4 }, { -21633, 10, -4 }, { -11637, 10, -4 }, { 12229, 10, -4 }, { -30893, 10, -4 }, { -21322, 10, -4 } }, z { { 69, 10, -3 }, { 19853, 10, -4 }, { -17745, 10, -4 }, { -6409, 10, -4 }, { 5545, 10, -4 }, { 15353, 10, -4 }, { -2225, 10, -4 }, { 1373, 10, -4 }, { -5864, 10, -4 }, { -1133, 10, -4 }, { 6027, 10, -4 }, { 19, 10, -2 }, { -639, 10, -4 }, { -3911, 10, -4 }, { 4081, 10, -4 }, { -604, 10, -3 }, { -17315, 10, -4 }, { -3686, 10, -4 }, { 2315, 10, -4 }, { 38, 10, -3 }, { -85, 10, -3 }, { -21395, 10, -4 }, { -2011, 10, -4 }, { 9872, 10, -4 }, { 7304, 10, -4 }, { 495, 10, -3 }, { 9579, 10, -4 }, { 12173, 10, -4 }, { -16665, 10, -4 }, { 989, 10, -3 }, { 12827, 10, -4 }, { -1203, 10, -4 }, { 5191, 10, -4 }, { -11158, 10, -4 }, { 939, 10, -4 }, { -3373, 10, -4 }, { 1345, 10, -3 }, { -19534, 10, -4 }, { -23954, 10, -4 }, { -20429, 10, -4 }, { -5012, 10, -4 }, { -24161, 10, -4 }, { -25645, 10, -4 }, { -26564, 10, -4 }, { 2491, 10, -3 }, { -5523, 10, -4 }, { -18695, 10, -4 }, { 8345, 10, -4 }, { 20536, 10, -4 }, { 12004, 10, -4 }, { 7177, 10, -4 }, { -3725, 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 "0000534800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 910467, 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 { 61002, 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 { "10319926 262 18339911633173479896", "11961588 58 11600008717695052723", "12035758 1 17917422113090118666", "12107183 9 17757262687541960080", "12236239 1 17749112179675752292", "12403259 226 18339634641726407392", "12403259 415 18060697303946406088", "12403814 3 18201718488071519845", "12422481 6 18272658926212902267", "12553582 1 18337664308388818133", "12596602 18 17748829630788451576", "12633257 1 17274543234242639369", "12788726 201 18263383502282983097", "13009979 54 18114188510098674148", "13073987 5 18335136484539577640", "13140716 1 18195531617498606467", "13224815 77 18341047505794007637", "13583140 156 17750772484924722293", "13675066 3 18060416928095941208", "14178342 30 18337395920388649893", "14223421 5 18340214003345459029", "14341114 176 18334297590836141970", "14420673 8 18194119616941024498", "14955137 171 18341897359826610816", "15042514 8 18336827481266642128", "15196674 1 18410290345564302136", "15209289 33 18260265261019458954", "15463212 79 12175621755018232133", "15685185 35 17029678851597305676", "15788980 27 18333445443533777590", "16945 1 18410003351607065125", "17349148 13 18201153338509423526", "17492 89 18336261353031945882", "1813 80 17386004013415703437", "19591789 44 18410290320189890390", "200 152 13623524688889907487", "20028762 73 18200871897851189143", "20261772 1 18271526493581525147", "20739085 24 18264497341515431357", "20775438 99 11895306991267569953", "21033648 29 17702926077054250336", "21267235 1 18408609141515938954", "22182313 1 17988092071069979031", "22950370 63 18261111864009491776", "23522609 53 18046943508320371628", "23559900 14 18339638936661470160", "23845131 108 17619927063064204089", "312423 11 18040722484372553764", "335352 9 18410851019237811053", "350125 39 18411423929120346424", "392239 28 18263379104431521635", "4340502 62 15051744113640050375", "465052 167 18334584576198098498", "5104073 3 18411409588899616760", "5265222 85 18272093833972757398", "57724786 102 16128083572837176152", "7097593 13 17825938235342290211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52817, 10, -2 }, { 1144, 10, -2 }, { 274, 10, -2 }, { 135, 10, -2 }, { 445, 10, -2 }, { 139, 10, -2 }, { -32, 10, -2 }, { -38, 10, -1 }, { 445, 10, -2 }, { -165, 10, -2 }, { 9, 10, -2 }, { -18, 10, -2 }, { -42, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1140474, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2903, 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, 28, 7, 19, 33, 30, 13, 31, 27, 34, 18, 37, 25, 3, 32, 29, 22, 4, 12, 15, 35, 14, 9, 26, 23, 24, 2, 8, 5, 16, 17, 6, 36, 10, 21, 20, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.14", "11 0.34", "14 0.28", "16 0.28", "18 -0.29", "19 0.45", "2 -0.68", "20 -0.14", "21 0.14", "23 -0.29", "24 0.34", "25 -0.14", "26 -0.14", "27 0.54", "3 -0.68", "4 -0.57", "41 0.15", "45 0.4", "46 0.15", "47 0.4", "5 -0.68", "50 0.15", "51 0.15", "52 0.4", "6 -0.57", "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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 13 15 rings", "6 16 20 23 25 26 27 rings", "6 7 8 9 10 12 14 rings", "6 9 10 16 18 20 21 rings" } } }, count { heavy-atom 27, atom-chiral 7, atom-chiral-def 4, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }