PC-Compounds ::= { { id { id cid 59949253 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 10, 11, 12, 12, 12 }, aid2 { 7, 11, 9, 23, 9, 10, 11, 6, 8, 9, 13, 7, 14, 15, 10, 16, 17, 18, 19, 12, 20, 21, 22 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 13, parity clockwise, 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 }, conformers { { x { { -1372, 10, -3 }, { 19225, 10, -4 }, { 25527, 10, -4 }, { -26353, 10, -4 }, { 19162, 10, -4 }, { 8452, 10, -4 }, { -561, 10, -3 }, { 32285, 10, -4 }, { 21655, 10, -4 }, { -13863, 10, -4 }, { -27386, 10, -4 }, { -39372, 10, -4 }, { 15573, 10, -4 }, { 8826, 10, -4 }, { 10604, 10, -4 }, { 36324, 10, -4 }, { 30788, 10, -4 }, { 39841, 10, -4 }, { -11251, 10, -4 }, { -37016, 10, -4 }, { -43466, 10, -4 }, { -47206, 10, -4 }, { 20904, 10, -4 } }, y { { 7132, 10, -4 }, { 14351, 10, -4 }, { 14836, 10, -4 }, { -8216, 10, -4 }, { -646, 10, -3 }, { -9947, 10, -4 }, { -6825, 10, -4 }, { -13957, 10, -4 }, { 8538, 10, -4 }, { -13724, 10, -4 }, { 2804, 10, -4 }, { 11468, 10, -4 }, { -9206, 10, -4 }, { -20737, 10, -4 }, { -5031, 10, -4 }, { -11771, 10, -4 }, { -24773, 10, -4 }, { -11004, 10, -4 }, { -22906, 10, -4 }, { 21561, 10, -4 }, { 12158, 10, -4 }, { 7417, 10, -4 }, { 24013, 10, -4 } }, z { { -9547, 10, -4 }, { 13998, 10, -4 }, { -7799, 10, -4 }, { 6979, 10, -4 }, { 2232, 10, -4 }, { -8233, 10, -4 }, { -3755, 10, -4 }, { -177, 10, -4 }, { 1957, 10, -4 }, { 4876, 10, -4 }, { -113, 10, -4 }, { -418, 10, -4 }, { 12238, 10, -4 }, { -10269, 10, -4 }, { -17809, 10, -4 }, { -10122, 10, -4 }, { 611, 10, -4 }, { 7182, 10, -4 }, { 9966, 10, -4 }, { 3107, 10, -4 }, { -10548, 10, -4 }, { 6071, 10, -4 }, { 13793, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0392C0C500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 11508, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30505, 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 { "10130415 120 18340484452893259586", "10608611 8 18408884048838788069", "10857977 72 17895197744223103159", "12162725 195 18201720609426745881", "124424 183 18338515227362366090", "12696612 119 18187084004863451916", "12897270 3 10159691413158690482", "12932764 1 18059298784905439855", "13922767 16 18270394992889635482", "14252887 29 8934703557302348773", "14325111 11 18408887343252589031", "15219456 202 18408888446769137630", "15775835 57 18060133284208296828", "16945 1 17968926496729159127", "18175812 5 18335143076934640359", "18186145 218 18336259038461051453", "18511873 20 18338232661453412914", "19973954 147 18335139799563233556", "20201158 50 18341613651029160175", "20528008 55 18334010588727105743", "20645464 45 18408608028765948999", "21028194 46 18343862212569087175", "21501502 16 18410290354175348895", "3248919 1 18114732849694674087", "369184 2 18334574659498419967", "5084963 1 18335137579091534670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23408, 10, -2 }, { 584, 10, -2 }, { 164, 10, -2 }, { 99, 10, -2 }, { 192, 10, -2 }, { 17, 10, -2 }, { -5, 10, -2 }, { 101, 10, -2 }, { -47, 10, -2 }, { -64, 10, -2 }, { -12, 10, -2 }, { -16, 10, -2 }, { 19, 10, -2 }, { 43, 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 { 457979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1433, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 3, 7, 17, 12, 19, 16, 8, 20, 4, 21, 6, 9, 11, 5, 10, 18, 15, 1, 14, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.08", "10 0.08", "11 0.2", "12 0.18", "19 0.15", "2 -0.65", "23 0.5", "3 -0.57", "4 -0.57", "5 0.06", "6 0.18", "7 -0.14", "9 0.66" } }, { 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 { 3, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "3 2 3 9 anion", "5 1 4 7 10 11 rings" } } }, 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 } } }