PC-Compounds ::= { { id { id cid 23079576 }, 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 }, element { o, o, 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 }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 9, 4, 6, 8, 9, 5, 13, 14, 7, 15, 16, 10, 17, 18, 11, 12, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 9, 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 }, conformers { { x { { -14678, 10, -4 }, { -17334, 10, -4 }, { -10113, 10, -4 }, { 4082, 10, -4 }, { 15141, 10, -4 }, { -19904, 10, -4 }, { 29145, 10, -4 }, { -10125, 10, -4 }, { -14466, 10, -4 }, { -34605, 10, -4 }, { 33435, 10, -4 }, { 39423, 10, -4 }, { 3912, 10, -4 }, { 6667, 10, -4 }, { 12801, 10, -4 }, { 15492, 10, -4 }, { -16881, 10, -4 }, { -19128, 10, -4 }, { 2898, 10, -3 }, { -6713, 10, -4 }, { -3668, 10, -4 }, { -20112, 10, -4 }, { -38321, 10, -4 }, { -36319, 10, -4 }, { -40662, 10, -4 }, { 32611, 10, -4 }, { 27384, 10, -4 }, { 43848, 10, -4 }, { 40138, 10, -4 }, { 49357, 10, -4 }, { 36697, 10, -4 } }, y { { 14202, 10, -4 }, { 18093, 10, -4 }, { -3678, 10, -4 }, { -581, 10, -3 }, { 3, 10, -1 }, { -13085, 10, -4 }, { -88, 10, -4 }, { -6824, 10, -4 }, { 10987, 10, -4 }, { -11755, 10, -4 }, { -14542, 10, -4 }, { 9502, 10, -4 }, { -4159, 10, -4 }, { -16369, 10, -4 }, { 13551, 10, -4 }, { 1686, 10, -4 }, { -23512, 10, -4 }, { -1141, 10, -3 }, { 157, 10, -3 }, { -17063, 10, -4 }, { -39, 10, -4 }, { -5795, 10, -4 }, { -1585, 10, -4 }, { -14555, 10, -4 }, { -18453, 10, -4 }, { -17119, 10, -4 }, { -21615, 10, -4 }, { -16089, 10, -4 }, { 8229, 10, -4 }, { 7776, 10, -4 }, { 19913, 10, -4 } }, z { { 13473, 10, -4 }, { -8817, 10, -4 }, { -1812, 10, -4 }, { 419, 10, -3 }, { -1857, 10, -4 }, { 5736, 10, -4 }, { 381, 10, -3 }, { -1684, 10, -3 }, { 1236, 10, -4 }, { 1879, 10, -4 }, { 1251, 10, -4 }, { -2249, 10, -4 }, { 15044, 10, -4 }, { 2769, 10, -4 }, { -5, 10, -4 }, { -12724, 10, -4 }, { 4092, 10, -4 }, { 1656, 10, -3 }, { 14657, 10, -4 }, { -1872, 10, -3 }, { -22503, 10, -4 }, { -21209, 10, -4 }, { 3419, 10, -4 }, { -855, 10, -3 }, { 8078, 10, -4 }, { -9361, 10, -4 }, { 6997, 10, -4 }, { 429, 10, -3 }, { -13105, 10, -4 }, { 2028, 10, -4 }, { -223, 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 "01602A9800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 256711, 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 { 35619, 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 { "12932764 1 17632006529338564706", "13024252 1 18187359939537942327", "13296908 3 18201722821567128806", "14144814 61 18334856113189970922", "14325111 11 18335701620356915898", "14993402 34 17631728400167868615", "15310529 11 18342738529007975966", "15775835 57 18336833004784346000", "19837323 101 17202769172433866241", "20279233 1 13984659265831979688", "20653085 51 18190737540252858188", "20871998 184 18202567276050153775", "21524375 3 17698442126813010017", "23402539 116 18337663226004468142", "25610 137 18261677089810432674", "3248919 1 18335406959957310994", "3250762 1 17413056213344175575", "369184 2 18334574629164376690", "45790113 50 18410015437856279414", "5084963 1 18408324380208511568", "74978 22 18189046496033454250", "8030462 33 18343012303303347862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23522, 10, -2 }, { 597, 10, -2 }, { 165, 10, -2 }, { 108, 10, -2 }, { 454, 10, -2 }, { 31, 10, -2 }, { -27, 10, -2 }, { -93, 10, -2 }, { 36, 10, -2 }, { -48, 10, -2 }, { 7, 10, -2 }, { -52, 10, -2 }, { 7, 10, -2 }, { -8, 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 { 440583, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1478, 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, 25, 41, 5, 45, 13, 38, 26, 29, 32, 18, 10, 19, 33, 44, 43, 20, 36, 22, 31, 30, 40, 28, 23, 37, 9, 27, 15, 24, 2, 12, 14, 17, 39, 3, 16, 7, 4, 8, 6, 42, 11, 35, 34, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.9", "2 -0.9", "3 -0.11", "9 0.91" } }, { 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 9 anion", "3 7 11 12 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 12, 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 } } }