PC-Compounds ::= { { id { id cid 70398809 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 13, 13, 13 }, aid2 { 8, 12, 6, 22, 12, 5, 6, 7, 11, 14, 15, 9, 10, 16, 9, 10, 17, 18, 19, 20, 21, 13, 23, 24, 25 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -22323, 10, -4 }, { 20407, 10, -4 }, { -24873, 10, -4 }, { 18704, 10, -4 }, { 33443, 10, -4 }, { 12825, 10, -4 }, { 10795, 10, -4 }, { -8872, 10, -4 }, { -964, 10, -4 }, { -2991, 10, -4 }, { 37731, 10, -4 }, { -29614, 10, -4 }, { -44268, 10, -4 }, { 3875, 10, -3 }, { 36685, 10, -4 }, { 15222, 10, -4 }, { -5616, 10, -4 }, { -9094, 10, -4 }, { 32771, 10, -4 }, { 48544, 10, -4 }, { 35329, 10, -4 }, { 14625, 10, -4 }, { -4762, 10, -3 }, { -49848, 10, -4 }, { -46153, 10, -4 } }, y { { 107, 10, -4 }, { 20346, 10, -4 }, { -52, 10, -3 }, { -3546, 10, -4 }, { -5053, 10, -4 }, { 9098, 10, -4 }, { -1496, 10, -3 }, { -1089, 10, -4 }, { 10325, 10, -4 }, { -13733, 10, -4 }, { -2847, 10, -4 }, { 264, 10, -4 }, { 1607, 10, -4 }, { 1967, 10, -4 }, { -15042, 10, -4 }, { -24881, 10, -4 }, { 20148, 10, -4 }, { -22665, 10, -4 }, { -9953, 10, -4 }, { -4249, 10, -4 }, { 7259, 10, -4 }, { 28149, 10, -4 }, { -6849, 10, -4 }, { 1593, 10, -4 }, { 11045, 10, -4 } }, z { { 7625, 10, -4 }, { 1635, 10, -4 }, { -15635, 10, -4 }, { 2506, 10, -4 }, { 669, 10, -4 }, { 2906, 10, -4 }, { 3826, 10, -4 }, { 5952, 10, -4 }, { 4629, 10, -4 }, { 5552, 10, -4 }, { -13809, 10, -4 }, { -4379, 10, -4 }, { -1476, 10, -4 }, { 722, 10, -3 }, { 385, 10, -3 }, { 3511, 10, -4 }, { 4956, 10, -4 }, { 6574, 10, -4 }, { -20508, 10, -4 }, { -14781, 10, -4 }, { -17264, 10, -4 }, { 2144, 10, -4 }, { 458, 10, -3 }, { -10883, 10, -4 }, { 3699, 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 "0432335900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 326321, 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 { 20297, 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 { "11031198 65 18113617859052476431", "11206711 2 18336831875118276468", "11401426 45 18341886381731803802", "11471102 20 18408881824092980641", "11769659 78 16056879087794523382", "12138202 97 17603311465802019131", "12932764 1 17749096812277466523", "13380536 243 18186524310721983662", "13380536 305 18408884066113395000", "14350558 41 15913054205074103844", "14911166 2 18410018732185742654", "14943859 89 16225769622586210800", "14993402 34 18272375256565912686", "15279308 100 18260268589808887172", "15775835 57 18186239528393842039", "16945 1 18410295796130807298", "18186145 218 18410848880528505661", "19422 9 17846214509990692007", "201361 129 13840535229791320988", "20645476 183 17459202909688489322", "20645477 70 18202280325217039567", "20671657 53 18343023255274994640", "21119208 17 17847059965438661903", "21293036 1 18335143085371496446", "22485316 2 14692562217556047479", "22713019 99 18131359583268682094", "23402539 116 18200033928846784886", "23402655 69 18336538318867852773", "25 1 18260265218180503563", "2748010 2 18121789584368271570", "3060560 45 18341888576149226222", "4990 188 18343306967776653519", "528886 8 18410569582978966571", "81228 2 16170561718085412243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24993, 10, -2 }, { 652, 10, -2 }, { 137, 10, -2 }, { 104, 10, -2 }, { 306, 10, -2 }, { 23, 10, -2 }, { 38, 10, -2 }, { 8, 10, -2 }, { 234, 10, -2 }, { -78, 10, -2 }, { -27, 10, -2 }, { -6, 10, -2 }, { -4, 10, -2 }, { 11, 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 { 514865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1431, 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 { 1, 20, 16, 23, 25, 12, 24, 10, 7, 17, 21, 8, 26, 22, 19, 3, 5, 9, 11, 18, 14, 6, 4, 13, 15, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.23", "10 -0.15", "12 0.66", "13 0.06", "16 0.15", "17 0.15", "18 0.15", "2 -0.53", "22 0.45", "3 -0.57", "4 -0.14", "5 0.14", "6 0.08", "7 -0.15", "8 0.08", "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 { 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 { "4", "1 11 hydrophobe", "1 2 donor", "1 3 acceptor", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }