PC-Compounds ::= { { id { id cid 57296238 }, 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 { s, o, o, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 14, 14, 14 }, aid2 { 7, 12, 10, 11, 24, 13, 25, 13, 7, 9, 10, 8, 15, 10, 11, 16, 12, 13, 17, 14, 18, 19, 20, 21, 22, 23 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 8, below 15, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 11, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 8, bottom 14, below 18, 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 }, conformers { { x { { -5875, 10, -4 }, { 8421, 10, -4 }, { 3124, 10, -3 }, { -39139, 10, -4 }, { -22579, 10, -4 }, { -3556, 10, -4 }, { 3105, 10, -4 }, { 15788, 10, -4 }, { -17033, 10, -4 }, { 7121, 10, -4 }, { 27149, 10, -4 }, { -17603, 10, -4 }, { -26192, 10, -4 }, { 39153, 10, -4 }, { 346, 10, -3 }, { 19081, 10, -4 }, { -19212, 10, -4 }, { 23963, 10, -4 }, { -27588, 10, -4 }, { -1402, 10, -3 }, { 42956, 10, -4 }, { 47371, 10, -4 }, { 36569, 10, -4 }, { 38422, 10, -4 }, { -45306, 10, -4 } }, y { { -1493, 10, -3 }, { 23733, 10, -4 }, { -16563, 10, -4 }, { 943, 10, -4 }, { -6656, 10, -4 }, { 3786, 10, -4 }, { -8825, 10, -4 }, { -591, 10, -4 }, { 5814, 10, -4 }, { 11739, 10, -4 }, { -2904, 10, -4 }, { -743, 10, -4 }, { -68, 10, -3 }, { 5876, 10, -4 }, { -15831, 10, -4 }, { -796, 10, -4 }, { 16535, 10, -4 }, { -883, 10, -4 }, { -4177, 10, -4 }, { 6222, 10, -4 }, { 3591, 10, -4 }, { 404, 10, -3 }, { 16502, 10, -4 }, { -17714, 10, -4 }, { -3261, 10, -4 } }, z { { -16136, 10, -4 }, { -1875, 10, -4 }, { 5098, 10, -4 }, { 3642, 10, -4 }, { 17339, 10, -4 }, { 2128, 10, -4 }, { -1316, 10, -4 }, { -4094, 10, -4 }, { -2601, 10, -4 }, { -923, 10, -4 }, { 5589, 10, -4 }, { -16361, 10, -4 }, { 7311, 10, -4 }, { 2198, 10, -4 }, { 7079, 10, -4 }, { -14567, 10, -4 }, { -3102, 10, -4 }, { 15887, 10, -4 }, { -192, 10, -2 }, { -24015, 10, -4 }, { -7821, 10, -4 }, { 9201, 10, -4 }, { 2551, 10, -4 }, { 11552, 10, -4 }, { 10008, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A456E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 305607, 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 { 44689, 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 { "10219947 1 18343304742862073234", "11769659 78 16660361493485722114", "12251169 10 18338525234857504219", "12423570 1 16760254044935694301", "12491281 212 16200157594529002202", "12932764 1 18201708557838210016", "13024252 1 17240471499275421599", "13172582 1 18202001036141214654", "13296908 3 18187640263526721162", "13581323 91 16773795926380134263", "14617773 55 17556293204834990527", "14993402 34 18130782373696498140", "15309172 13 18201722851030578206", "15775835 57 17704071793686903955", "16945 1 18411428322971597527", "17844478 74 17821726130702424212", "20281407 28 17168152234080645843", "20653085 51 11815080909980901451", "207724 885 18271799138047472622", "21061003 4 18334018271948987488", "21256008 23 18410016563322281696", "23402539 116 14549012165957211737", "23557571 272 15864065460530683014", "23559900 14 17458899337257605946", "2748010 2 17912649003547460676", "276578 36 16701477692378663367", "305870 269 16629422250018981003", "369184 2 18340195328416192846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2635, 10, -1 }, { 537, 10, -2 }, { 155, 10, -2 }, { 129, 10, -2 }, { 159, 10, -2 }, { 13, 10, -2 }, { -13, 10, -2 }, { -38, 10, -2 }, { -168, 10, -2 }, { 42, 10, -2 }, { 52, 10, -2 }, { -7, 10, -1 }, { 2, 10, -1 }, { -67, 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 { 537437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1555, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 74, 65, 81, 75, 24, 80, 33, 28, 47, 62, 55, 78, 29, 61, 35, 16, 67, 38, 37, 79, 72, 34, 82, 3, 23, 77, 50, 20, 43, 69, 27, 42, 15, 57, 8, 49, 32, 1, 51, 14, 31, 56, 22, 66, 21, 39, 58, 17, 46, 76, 41, 11, 68, 10, 26, 70, 36, 54, 13, 52, 63, 4, 30, 6, 73, 53, 60, 5, 7, 71, 44, 25, 40, 18, 12, 19, 64, 9, 59, 48, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.45", "10 0.58", "11 0.28", "12 0.23", "13 0.66", "2 -0.57", "24 0.4", "25 0.5", "3 -0.68", "4 -0.65", "5 -0.57", "6 -0.59", "7 0.44", "8 0.05", "9 0.36" } }, { 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 { 28, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 13 anion", "4 6 7 8 10 rings", "7 1 6 7 8 9 10 12 rings" } } }, count { heavy-atom 14, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }