PC-Compounds ::= { { id { id cid 16777507 }, 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, 32, 33, 34, 35 }, element { o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 23, 23, 23 }, aid2 { 19, 23, 14, 22, 35, 22, 8, 8, 9, 14, 24, 15, 10, 12, 13, 22, 14, 17, 18, 16, 25, 15, 26, 16, 27, 19, 28, 20, 29, 21, 21, 30, 31, 32, 33, 34 }, order { single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -59367, 10, -4 }, { -10167, 10, -4 }, { 26311, 10, -4 }, { 6638, 10, -4 }, { 58022, 10, -4 }, { 62038, 10, -4 }, { -1254, 10, -4 }, { 5406, 10, -3 }, { 12705, 10, -4 }, { 2176, 10, -3 }, { -25112, 10, -4 }, { 17353, 10, -4 }, { 35462, 10, -4 }, { -11665, 10, -4 }, { 4011, 10, -3 }, { 31054, 10, -4 }, { -35924, 10, -4 }, { -27191, 10, -4 }, { -48816, 10, -4 }, { -40081, 10, -4 }, { -50895, 10, -4 }, { 17231, 10, -4 }, { -72272, 10, -4 }, { -3798, 10, -4 }, { 11052, 10, -4 }, { 42494, 10, -4 }, { 34327, 10, -4 }, { -34453, 10, -4 }, { -19161, 10, -4 }, { -41707, 10, -4 }, { -60635, 10, -4 }, { -72914, 10, -4 }, { -75162, 10, -4 }, { -79467, 10, -4 }, { 23264, 10, -4 } }, y { { 12538, 10, -4 }, { 20348, 10, -4 }, { -31897, 10, -4 }, { -26814, 10, -4 }, { 2089, 10, -3 }, { -548, 10, -4 }, { -1187, 10, -4 }, { 9038, 10, -4 }, { 1204, 10, -4 }, { -9298, 10, -4 }, { 2552, 10, -4 }, { 143, 10, -2 }, { -6704, 10, -4 }, { 8089, 10, -4 }, { 6391, 10, -4 }, { 16892, 10, -4 }, { 10304, 10, -4 }, { -10521, 10, -4 }, { 498, 10, -3 }, { -15843, 10, -4 }, { -8094, 10, -4 }, { -23092, 10, -4 }, { 6468, 10, -4 }, { -10912, 10, -4 }, { 22986, 10, -4 }, { -14889, 10, -4 }, { 27213, 10, -4 }, { 20491, 10, -4 }, { -16809, 10, -4 }, { -25994, 10, -4 }, { -12846, 10, -4 }, { -2143, 10, -4 }, { 394, 10, -3 }, { 13892, 10, -4 }, { -4118, 10, -3 } }, z { { -5815, 10, -4 }, { 3302, 10, -4 }, { 2504, 10, -4 }, { -7474, 10, -4 }, { 526, 10, -4 }, { -1964, 10, -4 }, { 597, 10, -4 }, { -596, 10, -4 }, { 277, 10, -4 }, { -1239, 10, -4 }, { 2273, 10, -4 }, { 1503, 10, -4 }, { -1529, 10, -4 }, { 2035, 10, -4 }, { -303, 10, -4 }, { 1214, 10, -4 }, { -1924, 10, -4 }, { 6669, 10, -4 }, { -1721, 10, -4 }, { 6871, 10, -4 }, { 2677, 10, -4 }, { -2533, 10, -4 }, { -5351, 10, -4 }, { -79, 10, -3 }, { 2707, 10, -4 }, { -2877, 10, -4 }, { 2198, 10, -4 }, { -5431, 10, -4 }, { 104, 10, -2 }, { 10381, 10, -4 }, { 3113, 10, -4 }, { -12089, 10, -4 }, { 4907, 10, -4 }, { -896, 10, -3 }, { 1631, 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 "0100012300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 892457, 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 { 55966, 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 { "10366900 7 17989204845804730369", "10411042 1 17907015072288369630", "10595046 47 18343016671617566173", "10835480 77 18335978697514449669", "10906281 52 18115327633898584368", "11315181 36 18201725084809406201", "11488393 25 17559135197875659414", "11578080 2 16879616086496576502", "11719270 70 18412257320854514562", "12107183 9 17550113563229898985", "12236239 1 17489872626402659033", "12516196 113 18131630097652396625", "12788726 201 17346039957613550777", "12838862 33 18269537442835157912", "13073987 5 18339085891873467481", "13402501 40 18408323302319452241", "13533116 47 18272084942862927115", "13836976 161 18409452501003908076", "14790565 3 18266464398203995020", "15183329 4 18412258407887272905", "15196674 1 18410857659162389139", "15375358 24 18334860519752804035", "17980427 23 17531532108245283469", "18222031 100 15123782977562879561", "18335252 98 18335143116438808451", "18608769 82 18261960760560255283", "18681886 176 18338233881704289944", "200 152 18059857264093246769", "20645477 56 18113898256794112629", "20645477 70 18200594696471692271", "21033650 10 16010161860668845701", "21267235 1 18411429430978233736", "21709351 56 18335135448909114621", "22224240 67 18342449379183176888", "23402539 116 17967811682143313997", "23557571 272 17458623380807676685", "23559900 14 18410569626261338625", "239999 70 18272940401463965390", "2871803 45 18412267198883136638", "300161 21 18260544520278126873", "3004659 81 18187364268501304747", "335352 9 18413110563974374092", "33824 294 18411139117354687618", "34934 24 18410852166321158707", "3545911 37 18408041810416281285", "4072396 5 18336254683490852978", "4073 2 18041284347904841459", "4214541 1 18335139808707231417", "42630746 31 18343021069453087334", "474229 33 18412547647684611842", "5104073 3 18261963942619020211", "5283173 99 18188766137943900213", "542803 24 15574712512581393001", "5486654 2 18342742948566214428", "59755656 215 18409169883375882030", "9709674 26 18335989705378453203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42815, 10, -2 }, { 1505, 10, -2 }, { 245, 10, -2 }, { 7, 10, -1 }, { 782, 10, -2 }, { 153, 10, -2 }, { 1, 10, -2 }, { -51, 10, -1 }, { -162, 10, -2 }, { -192, 10, -2 }, { -4, 10, -2 }, { 35, 10, -2 }, { 9, 10, -2 }, { 78, 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 { 926108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 234, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 12, 11, 1, 8, 10, 13, 7, 4, 15, 16, 19, 14, 20, 2, 6, 17, 9, 5, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.09", "11 0.09", "12 -0.15", "13 -0.15", "14 0.54", "15 0.13", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.63", "23 0.28", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "35 0.5", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.12" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "3 3 4 22 anion", "6 11 17 18 19 20 21 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 23, 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 } } }