PC-Compounds ::= { { id { id cid 4617778 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 16, 5, 5, 17, 10, 16, 17, 24, 17, 25, 26, 9, 11, 12, 10, 18, 13, 14, 19, 15, 20, 14, 21, 22, 16, 23 }, order { double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 20, right 15, rtop 16, rbottom 23, parity any, 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 }, conformers { { x { { -28601, 10, -4 }, { 56629, 10, -4 }, { 43784, 10, -4 }, { -56114, 10, -4 }, { 45302, 10, -4 }, { -38546, 10, -4 }, { -60366, 10, -4 }, { 10084, 10, -4 }, { 21154, 10, -4 }, { 33851, 10, -4 }, { 11364, 10, -4 }, { -3333, 10, -4 }, { 35302, 10, -4 }, { 24059, 10, -4 }, { -14783, 10, -4 }, { -27806, 10, -4 }, { -51982, 10, -4 }, { 19806, 10, -4 }, { 2933, 10, -4 }, { -3525, 10, -4 }, { 45034, 10, -4 }, { 25198, 10, -4 }, { -15107, 10, -4 }, { -36679, 10, -4 }, { -56766, 10, -4 }, { -70427, 10, -4 } }, y { { -16045, 10, -4 }, { -2925, 10, -4 }, { -20728, 10, -4 }, { -11007, 10, -4 }, { -8285, 10, -4 }, { 4127, 10, -4 }, { 10704, 10, -4 }, { 2463, 10, -4 }, { -5745, 10, -4 }, { -18, 10, -4 }, { 16241, 10, -4 }, { -3579, 10, -4 }, { 13839, 10, -4 }, { 21968, 10, -4 }, { 2967, 10, -4 }, { -4218, 10, -4 }, { 24, 10, -3 }, { -16525, 10, -4 }, { 22942, 10, -4 }, { -14114, 10, -4 }, { 18651, 10, -4 }, { 32755, 10, -4 }, { 13381, 10, -4 }, { 13806, 10, -4 }, { 19917, 10, -4 }, { 9459, 10, -4 } }, z { { -4331, 10, -4 }, { 2515, 10, -4 }, { 2459, 10, -4 }, { -1054, 10, -4 }, { 186, 10, -3 }, { 1829, 10, -4 }, { 5145, 10, -4 }, { -1781, 10, -4 }, { -354, 10, -4 }, { 401, 10, -4 }, { -2473, 10, -4 }, { -2587, 10, -4 }, { -282, 10, -4 }, { -1718, 10, -4 }, { -159, 10, -4 }, { -118, 10, -3 }, { 1709, 10, -4 }, { 172, 10, -4 }, { -3816, 10, -4 }, { -528, 10, -3 }, { 258, 10, -4 }, { -2302, 10, -4 }, { 2824, 10, -4 }, { 4318, 10, -4 }, { 7395, 10, -4 }, { 5514, 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 "0046763200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 473476, 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 { 40732, 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 { "11405975 8 18338800117001373803", "12107183 9 17836369241977583563", "12236239 1 18202565089774656321", "13167372 99 18271813376555623289", "13167823 11 18339077194095408759", "14251718 22 8142082061725723753", "14251764 18 18411135869963545548", "15196674 1 18338799025984695847", "15375358 24 12247679391773503629", "15527383 91 18408602565456804716", "15885798 251 18335137574918244004", "17834072 33 18341894138542999607", "18186145 218 17677040343278194875", "19141452 34 18411417332266701951", "19489759 90 16486977276330565195", "200 152 18272650155963348457", "20279233 1 14764353764208311957", "20645477 70 18408885139960967366", "21065198 57 18336549438279543747", "21267235 1 18410579449199301182", "212847 35 18201721777283687432", "23016692 55 18341625776465564454", "23218964 4 18408040689361082909", "23402539 116 18059851762635799037", "23402655 69 18341051929383599220", "23557571 272 14261363435265991920", "23559900 14 18338795718949607408", "26918003 58 18409731776688240259", "351380 180 18410293618761788025", "4072396 5 17346880018128766293", "42 15 18335422374352213349", "4214541 1 18411138048181968581", "4463277 17 18409730664677040172", "465052 167 18412830170696938838", "5104073 3 18339361976038234331", "522135 26 18334015012480266460", "5374978 207 17489868249962775688", "542803 24 17603870017835094309", "633830 44 17604144938654709945", "77779 3 18337955696534871013", "8272917 22 18411141346553354366", "90127 26 17167860876964877557", "9971528 1 18041277754877035772", "9981440 41 17401762420319053632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31143, 10, -2 }, { 1333, 10, -2 }, { 173, 10, -2 }, { 62, 10, -2 }, { 1208, 10, -2 }, { 23, 10, -2 }, { 1, 10, -2 }, { -219, 10, -2 }, { -178, 10, -2 }, { -145, 10, -2 }, { 4, 10, -2 }, { 6, 10, -2 }, { 2, 10, -2 }, { -59, 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 { 651147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1756, 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, 16, 19, 11, 20, 12, 10, 17, 21, 4, 18, 6, 9, 2, 3, 13, 5, 14, 7, 8, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 0.13", "11 -0.15", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.62", "17 0.69", "18 0.15", "19 0.15", "2 -0.52", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.37", "25 0.37", "26 0.37", "3 -0.52", "4 -0.57", "5 0.91", "6 -0.49", "7 -0.8", "8 0.03", "9 -0.15" } }, { 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 { 5, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }