PC-Compounds ::= { { id { id cid 6708864 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 9, 18, 10, 4, 5, 20, 7, 21, 6, 8, 10, 11, 8, 9, 19, 15, 13, 14, 22, 13, 14, 16, 23, 24, 17, 25, 26, 27, 28, 18, 29, 30 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 3, lbottom 8, right 6, rtop 10, rbottom 11, parity same, type planar } }, 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 }, conformers { { x { { -4571, 10, -3 }, { 24949, 10, -4 }, { -1547, 10, -4 }, { -1495, 10, -3 }, { 3648, 10, -4 }, { 16374, 10, -4 }, { -19156, 10, -4 }, { -8073, 10, -4 }, { -32591, 10, -4 }, { 27161, 10, -4 }, { 20133, 10, -4 }, { 43739, 10, -4 }, { 41162, 10, -4 }, { 33013, 10, -4 }, { -37175, 10, -4 }, { 5772, 10, -3 }, { -51399, 10, -4 }, { -57299, 10, -4 }, { -7914, 10, -4 }, { 3932, 10, -4 }, { -21046, 10, -4 }, { 12636, 10, -4 }, { 49097, 10, -4 }, { 35634, 10, -4 }, { -30704, 10, -4 }, { 59492, 10, -4 }, { 65205, 10, -4 }, { 59444, 10, -4 }, { -57018, 10, -4 }, { -67862, 10, -4 } }, y { { -9623, 10, -4 }, { -22784, 10, -4 }, { -17094, 10, -4 }, { -16607, 10, -4 }, { -4363, 10, -4 }, { -331, 10, -4 }, { -3335, 10, -4 }, { 4506, 10, -4 }, { 1504, 10, -4 }, { -10727, 10, -4 }, { 1364, 10, -3 }, { 7554, 10, -4 }, { -563, 10, -3 }, { 17327, 10, -4 }, { 14599, 10, -4 }, { 12969, 10, -4 }, { 15419, 10, -4 }, { 2977, 10, -4 }, { 15277, 10, -4 }, { -25503, 10, -4 }, { -24282, 10, -4 }, { 21462, 10, -4 }, { -13027, 10, -4 }, { 27862, 10, -4 }, { 23279, 10, -4 }, { 19237, 10, -4 }, { 497, 10, -3 }, { 19012, 10, -4 }, { 24665, 10, -4 }, { 683, 10, -4 } }, z { { -366, 10, -4 }, { 351, 10, -4 }, { 154, 10, -4 }, { -457, 10, -4 }, { 121, 10, -4 }, { 7, 10, -3 }, { -196, 10, -4 }, { 15, 10, -4 }, { -6, 10, -3 }, { 192, 10, -4 }, { -103, 10, -4 }, { -76, 10, -4 }, { 98, 10, -4 }, { -17, 10, -3 }, { 3, 10, -2 }, { -182, 10, -4 }, { 326, 10, -4 }, { -16, 10, -4 }, { 234, 10, -4 }, { -943, 10, -4 }, { 2006, 10, -4 }, { -192, 10, -4 }, { 171, 10, -4 }, { -305, 10, -4 }, { 538, 10, -4 }, { 8624, 10, -4 }, { -1, 10, -2 }, { -9153, 10, -4 }, { 581, 10, -4 }, { -78, 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 "00665E8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 674641, 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 { 3212, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10354089 29 18260268555438800712", "10411042 1 17762056537118758386", "10595046 47 18341891901007378663", "11089746 13 17917986200756348552", "11471102 20 18411700976486376150", "12107183 9 17691407408637124921", "12236239 1 17989205932447260333", "12403259 415 18042123172445435293", "12916748 109 18412832369498342713", "13167823 11 18341610413056485207", "13785724 45 17618783557237088650", "14251764 18 18259978302266206072", "14252887 29 12829483719227639392", "14341114 176 18409737227286672729", "14528608 73 18341612637358602893", "15048467 5 18408886261132184284", "15188451 53 15792024441056406897", "15196674 1 18410856546760162439", "17834072 33 18342173379978447743", "18186145 218 18260261919846028399", "200 152 18060700602069442737", "20281389 69 18260263066803269564", "20645477 56 18335700563642090669", "20645477 70 18272091543974823902", "21267235 1 18411708672635474774", "212847 35 18342173349781970464", "21421861 104 17822842066828446562", "21652331 79 18408322164285377413", "23402539 116 18273209820161540349", "23402655 69 18272367572600206436", "23559900 14 18271525295523546094", "245318 6 17027141139293205596", "2916195 48 18342733061293302752", "293599 30 18411420626638233172", "300161 21 18334851710764057445", "3004659 81 18336830802041032142", "335352 9 18410575077022866454", "34797466 226 17560807662160888133", "34934 24 18412822504095568350", "351380 180 18409166610642730089", "3545911 37 18411420626385110049", "4047638 21 18407761434908766562", "4072396 5 18411688882306896386", "4073 2 18041005071677255203", "4214541 1 18410855464908503717", "4325135 7 18271523182868622143", "4340502 62 17022905639971031754", "474 4 18041282157297375180", "495365 180 17489576901172645712", "4990 188 18060707181896023983", "5104073 3 18334860481076831171", "542803 24 18060702779702543613", "543358 83 18412547578864856370", "59755656 215 18341057346154679902", "59755656 520 17749104521469930723", "602551 16 15864650460339878193", "633830 44 18339920416387212423", "69090 78 18411134749246379535", "77779 3 18410856547256067075", "8272917 22 18342460292315566814", "9709674 26 18411144640371848671" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35845, 10, -2 }, { 1286, 10, -2 }, { 191, 10, -2 }, { 61, 10, -2 }, { 368, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { -486, 10, -2 }, { -2, 10, -2 }, { -52, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { -2, 10, -2 }, { -7, 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 { 775653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 198, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 0.54", "11 -0.15", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.11", "19 0.15", "2 -0.57", "20 0.4", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.5", "30 0.15", "4 -0.5", "5 0.1", "6 0.01", "7 0.15", "8 -0.15", "9 -0.01" } }, { 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 { 14, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 donor", "5 1 9 15 17 18 rings", "5 3 4 5 7 8 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } } }