PC-Compounds ::= { { id { id cid 51382055 }, 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 8, bottom 6, below 9, parity counterclockwise, 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 { { -14679, 10, -4 }, { -17341, 10, -4 }, { -10112, 10, -4 }, { 4083, 10, -4 }, { 15142, 10, -4 }, { -19903, 10, -4 }, { 29146, 10, -4 }, { -10123, 10, -4 }, { -1447, 10, -3 }, { -34604, 10, -4 }, { 33439, 10, -4 }, { 39422, 10, -4 }, { 3913, 10, -4 }, { 6669, 10, -4 }, { 15493, 10, -4 }, { 12801, 10, -4 }, { -16878, 10, -4 }, { -19127, 10, -4 }, { 28983, 10, -4 }, { -671, 10, -3 }, { -3667, 10, -4 }, { -20111, 10, -4 }, { -38322, 10, -4 }, { -36317, 10, -4 }, { -40659, 10, -4 }, { 32616, 10, -4 }, { 27388, 10, -4 }, { 43851, 10, -4 }, { 40136, 10, -4 }, { 49357, 10, -4 }, { 36695, 10, -4 } }, y { { 142, 10, -2 }, { 18092, 10, -4 }, { -3678, 10, -4 }, { -5812, 10, -4 }, { 3, 10, -1 }, { -13087, 10, -4 }, { -89, 10, -4 }, { -6818, 10, -4 }, { 10986, 10, -4 }, { -11759, 10, -4 }, { -14541, 10, -4 }, { 9504, 10, -4 }, { -4164, 10, -4 }, { -1637, 10, -3 }, { 1691, 10, -4 }, { 13551, 10, -4 }, { -23513, 10, -4 }, { -11412, 10, -4 }, { 1568, 10, -4 }, { -17057, 10, -4 }, { -31, 10, -4 }, { -5791, 10, -4 }, { -159, 10, -3 }, { -14556, 10, -4 }, { -1846, 10, -3 }, { -17115, 10, -4 }, { -21616, 10, -4 }, { -16088, 10, -4 }, { 8232, 10, -4 }, { 7779, 10, -4 }, { 19915, 10, -4 } }, z { { 13474, 10, -4 }, { -8815, 10, -4 }, { -1813, 10, -4 }, { 4187, 10, -4 }, { -1855, 10, -4 }, { 5736, 10, -4 }, { 3811, 10, -4 }, { -16841, 10, -4 }, { 1236, 10, -4 }, { 188, 10, -3 }, { 1248, 10, -4 }, { -2248, 10, -4 }, { 15042, 10, -4 }, { 2763, 10, -4 }, { -12723, 10, -4 }, { 0, 10, 0 }, { 4091, 10, -4 }, { 1656, 10, -3 }, { 14658, 10, -4 }, { -18725, 10, -4 }, { -22503, 10, -4 }, { -2121, 10, -3 }, { 3422, 10, -4 }, { -855, 10, -3 }, { 8076, 10, -4 }, { -9365, 10, -4 }, { 6991, 10, -4 }, { 4287, 10, -4 }, { -13105, 10, -4 }, { 2027, 10, -4 }, { -221, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0310072700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 256708, 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 { "12423570 1 15545436602785018885", "12932764 1 17632006529338564714", "13024252 1 18187359939543217079", "13296908 3 18201722821572390558", "14144814 61 18334856113189970922", "14325111 11 18335701620356915890", "14993402 34 17631728400167868615", "15310529 11 18342738529007969470", "15775835 57 18336833004784346000", "19837323 101 17202769172433866241", "20279233 1 13984659265831979688", "20653085 51 18190737540252858188", "21524375 3 17698442126813010017", "23402539 116 18337663226004468142", "25610 137 18261677089810432674", "3248919 1 18335406959957310994", "3250762 1 17413055113832554295", "369184 2 18334574629164376690", "45790113 50 18410015437856279414", "5084963 1 18408324380208511568", "74978 22 18189046496033454250", "8030462 33 18343012303303347870" } }, { 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 { 440569, 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 "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 24, 26, 23, 6, 9, 20, 11, 17, 3, 27, 12, 18, 15, 7, 14, 8, 4, 2, 25, 13, 22, 19, 5, 21, 10 } } } } }, 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 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }