PC-Compounds ::= { { id { id cid 2354167 }, 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 }, element { br, s, s, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20 }, aid2 { 18, 10, 12, 11, 18, 13, 10, 13, 21, 8, 10, 9, 20, 9, 12, 14, 13, 15, 22, 17, 23, 16, 24, 18, 25, 19, 26, 20, 27, 28 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 72997, 10, -4 }, { -5119, 10, -4 }, { 41205, 10, -4 }, { 12954, 10, -4 }, { 12596, 10, -4 }, { -10763, 10, -4 }, { -46259, 10, -4 }, { -22695, 10, -4 }, { -3534, 10, -3 }, { -831, 10, -4 }, { 3348, 10, -3 }, { -21661, 10, -4 }, { 1861, 10, -3 }, { -35842, 10, -4 }, { 4152, 10, -3 }, { 55158, 10, -4 }, { -48358, 10, -4 }, { 56421, 10, -4 }, { -59825, 10, -4 }, { -58249, 10, -4 }, { 18622, 10, -4 }, { -29399, 10, -4 }, { -26935, 10, -4 }, { 38275, 10, -4 }, { 63553, 10, -4 }, { -49178, 10, -4 }, { -69684, 10, -4 }, { -66877, 10, -4 } }, y { { -10176, 10, -4 }, { -25811, 10, -4 }, { -8764, 10, -4 }, { 17079, 10, -4 }, { -6488, 10, -4 }, { -584, 10, -4 }, { -8728, 10, -4 }, { -754, 10, -3 }, { -758, 10, -4 }, { -9194, 10, -4 }, { 6196, 10, -4 }, { -2129, 10, -3 }, { 6201, 10, -4 }, { 13089, 10, -4 }, { 16924, 10, -4 }, { 12808, 10, -4 }, { 19145, 10, -4 }, { -909, 10, -4 }, { 11281, 10, -4 }, { -2484, 10, -4 }, { -14675, 10, -4 }, { -28844, 10, -4 }, { 19288, 10, -4 }, { 27247, 10, -4 }, { 1965, 10, -3 }, { 29973, 10, -4 }, { 15785, 10, -4 }, { -9062, 10, -4 } }, z { { 555, 10, -4 }, { -2, 10, -2 }, { 99, 10, -4 }, { -287, 10, -4 }, { -324, 10, -4 }, { -142, 10, -4 }, { 148, 10, -4 }, { -44, 10, -4 }, { 59, 10, -4 }, { -23, 10, -3 }, { -14, 10, -3 }, { -59, 10, -4 }, { -347, 10, -4 }, { 52, 10, -4 }, { -119, 10, -4 }, { 111, 10, -4 }, { 145, 10, -4 }, { 249, 10, -4 }, { 24, 10, -3 }, { 236, 10, -4 }, { -335, 10, -4 }, { 2, 10, -4 }, { -24, 10, -4 }, { -255, 10, -4 }, { 169, 10, -4 }, { 142, 10, -4 }, { 313, 10, -4 }, { 308, 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 "0023EBF700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 366333, 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 { 35522, 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 { "10411042 1 17762338420397034463", "10674148 151 18187364312753757426", "11089746 13 17632853140359584192", "11646440 116 18060426828270086681", "12107183 9 17831855755203641874", "12166972 35 18411421747324692881", "12236239 1 18186519925460043584", "12596602 18 17168146783936322641", "13073987 5 18264205988567328210", "13167372 99 18411700963538586632", "13177829 73 18412262817948098456", "13402501 40 18412825776407324621", "13533116 47 17560803182979600574", "13785724 45 17761489197598017242", "14123256 10 9223226356492130554", "14251752 14 18412262822680714288", "14251764 18 18407757049942264708", "14933364 13 18408606963302784112", "15042514 8 18120377816103238475", "15183329 4 18411702063065635912", "15196674 1 18410856568298484333", "15531645 54 18411982455837240366", "15778101 99 18341052930986698345", "15927050 60 18407758144564268826", "17834072 8 18413111649994516190", "19141452 34 18336826485219124238", "19489759 90 17203611471180905512", "19611394 137 17969236693138499203", "200 152 9583522010061777583", "20281389 69 18334856130037965864", "20645477 56 18410856590036948023", "20645477 70 17131567058988635062", "21033648 29 18272079547761726032", "21065198 57 18267021850725475178", "21236236 1 18340768247543070327", "21267235 1 18408610274617009418", "21279426 13 18268713801214510628", "21315763 28 18410854377912655638", "21315764 268 18336259128213077972", "21421861 104 17895460437840806522", "2297311 6 10881673586055077178", "23218964 4 18410573981389305250", "23402539 116 18273491295153925877", "23536379 177 18410292506217390040", "23559900 14 18130500942213182376", "2838139 119 18343578534475029709", "2916195 48 18271802458057400337", "293599 30 18410293613986616811", "300161 21 18272647987379338912", "3004659 81 18407760331550525480", "335352 9 18410856560410046710", "3545911 37 18412265042624983218", "38695281 34 18131350786864891647", "4073 2 18041283287717871322", "4214541 1 18411138064739352036", "4325135 7 18272929441240130479", "5104073 3 18188765175817790394", "5385378 56 18267592316624134699", "54446538 1 18408885143944776157", "559249 180 18413105074141662246", "56616090 46 18409453578798424454", "59682541 35 18335148631155250339", "59755656 215 18340210696268360990", "59755656 520 18260824917039393295", "6138700 20 18410856529601418314", "6328613 192 18334864956712815092", "633830 44 17749668614527717418", "7226269 152 18131351895002889960", "9965369 4 18410854330799689560", "9981440 41 18334020480301020283", "9996256 80 18341331175821052159" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40442, 10, -2 }, { 1744, 10, -2 }, { 219, 10, -2 }, { 62, 10, -2 }, { 832, 10, -2 }, { 48, 10, -2 }, { 0, 10, 0 }, { -37, 10, -1 }, { -32, 10, -2 }, { -64, 10, -2 }, { 1, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { -5, 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 { 845004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2323, 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, 16, 20, 14, 17, 18, 23, 13, 24, 6, 12, 9, 21, 10, 15, 5, 7, 22, 3, 19, 8, 11, 4, 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 { "28", "1 -0.06", "10 0.44", "11 -0.05", "12 -0.11", "13 0.71", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.08", "20 0.16", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.08", "4 -0.57", "5 -0.49", "6 -0.57", "7 -0.62", "8 0.17", "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 { 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 { "7", "1 1 hydrophobe", "1 4 acceptor", "1 5 donor", "1 7 acceptor", "5 2 6 8 10 12 rings", "5 3 11 15 16 18 rings", "6 7 9 14 17 19 20 rings" } } }, count { heavy-atom 20, 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 } } }