PC-Compounds ::= { { id { id cid 10797632 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 8, 20, 10, 11, 6, 9, 11, 10, 13, 21, 7, 10, 14, 8, 15, 16, 9, 17, 18, 19, 12, 22, 23, 24, 25, 26, 27 }, order { single, single, double, double, 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 6, above 4, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 17, 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 }, conformers { { x { { -22426, 10, -4 }, { 12811, 10, -4 }, { -168, 10, -4 }, { -8257, 10, -4 }, { 26406, 10, -4 }, { 2613, 10, -4 }, { -2777, 10, -4 }, { -12534, 10, -4 }, { -18484, 10, -4 }, { 14297, 10, -4 }, { -9016, 10, -4 }, { -21639, 10, -4 }, { 39174, 10, -4 }, { 5161, 10, -4 }, { 4972, 10, -4 }, { -8149, 10, -4 }, { -7283, 10, -4 }, { -20762, 10, -4 }, { -2763, 10, -3 }, { -1788, 10, -3 }, { 26483, 10, -4 }, { -30376, 10, -4 }, { -22491, 10, -4 }, { -21318, 10, -4 }, { 45905, 10, -4 }, { 38135, 10, -4 }, { 43185, 10, -4 } }, y { { -27497, 10, -4 }, { -864, 10, -4 }, { 26254, 10, -4 }, { 5138, 10, -4 }, { -2474, 10, -4 }, { -2289, 10, -4 }, { -16439, 10, -4 }, { -17824, 10, -4 }, { -3863, 10, -4 }, { -1713, 10, -4 }, { 18972, 10, -4 }, { 24956, 10, -4 }, { -2357, 10, -4 }, { 2259, 10, -4 }, { -24171, 10, -4 }, { -17492, 10, -4 }, { -20677, 10, -4 }, { -1325, 10, -4 }, { -2689, 10, -4 }, { -35958, 10, -4 }, { -3509, 10, -4 }, { 21222, 10, -4 }, { 22551, 10, -4 }, { 35839, 10, -4 }, { 4271, 10, -4 }, { 1086, 10, -4 }, { -12522, 10, -4 } }, z { { 8, 10, -3 }, { -14195, 10, -4 }, { 6032, 10, -4 }, { 1103, 10, -4 }, { 4633, 10, -4 }, { 7341, 10, -4 }, { 8845, 10, -4 }, { -2842, 10, -4 }, { -4163, 10, -4 }, { -2033, 10, -4 }, { 1505, 10, -4 }, { -4176, 10, -4 }, { -2132, 10, -4 }, { 16976, 10, -4 }, { 8618, 10, -4 }, { 18357, 10, -4 }, { -12029, 10, -4 }, { -1456, 10, -3 }, { 1753, 10, -4 }, { 1598, 10, -4 }, { 14737, 10, -4 }, { 1229, 10, -4 }, { -14805, 10, -4 }, { -3102, 10, -4 }, { 3357, 10, -4 }, { -12448, 10, -4 }, { -2018, 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 "00A4C24000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 281795, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "1 1 17545041502746967471", "100427 49 17905343066460632648", "12138202 78 17835794575358691757", "12138202 97 18269837523630917374", "12423570 1 11709352949589929367", "12716758 59 18198341762870874138", "13024252 1 17821733840131829530", "14817 1 13539377045033435229", "15775835 57 18044378214706467828", "16945 1 18410282610301646466", "18534176 82 18201156559840403580", "193761 8 18194679491428797457", "19837323 101 18268156352887348305", "20524608 308 18340772529234847030", "20645477 70 17330821930432854599", "20711985 344 18339631308921164339", "20871998 184 18272656761428182918", "21524375 3 17900264108920055664", "23402539 116 18271230639038477141", "23419403 2 17759487312939639228", "23557571 272 18201167615503104356", "23559900 14 18199461083673894018", "23598294 1 18409163281863591802", "241688 4 18265892647719724457", "2748010 2 17977929500201486147", "305870 269 17616817630582962936", "53812653 8 18263637381872692739", "7364860 26 17475796931973444931", "81228 2 18339375126943335475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23996, 10, -2 }, { 39, 10, -1 }, { 285, 10, -2 }, { 9, 10, -1 }, { 443, 10, -2 }, { 16, 10, -2 }, { 8, 10, -2 }, { -72, 10, -2 }, { 61, 10, -2 }, { -288, 10, -2 }, { -24, 10, -2 }, { 15, 10, -2 }, { 3, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 481265, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1425, 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, 10, 14, 11, 13, 9, 15, 3, 4, 8, 12, 5, 6, 7, 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 { "14", "1 -0.68", "10 0.57", "11 0.57", "12 0.06", "13 0.3", "2 -0.57", "20 0.4", "21 0.37", "3 -0.57", "4 -0.66", "5 -0.73", "6 0.36", "8 0.28", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 4 6 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }