PC-Compounds ::= { { id { id cid 70390780 }, 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, 36, 37, 38 }, element { o, o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 7, 14, 13, 15, 16, 17, 10, 16, 8, 9, 10, 11, 12, 11, 21, 12, 22, 13, 23, 24, 25, 26, 16, 27, 28, 19, 29, 30, 18, 31, 32, 33, 34, 35, 20, 36, 37, 38 }, order { single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 36, 37, 38 }, conformers { { x { { -2616, 10, -3 }, { 50917, 10, -4 }, { -57972, 10, -4 }, { 31237, 10, -4 }, { -49769, 10, -4 }, { 13639, 10, -4 }, { -13108, 10, -4 }, { 4103, 10, -4 }, { 9801, 10, -4 }, { 2758, 10, -3 }, { -9271, 10, -4 }, { -3572, 10, -4 }, { 38057, 10, -4 }, { -35984, 10, -4 }, { 60721, 10, -4 }, { -48473, 10, -4 }, { -70495, 10, -4 }, { -79872, 10, -4 }, { 73965, 10, -4 }, { 84657, 10, -4 }, { 6856, 10, -4 }, { 16871, 10, -4 }, { -16338, 10, -4 }, { -6511, 10, -4 }, { 35199, 10, -4 }, { 38331, 10, -4 }, { -38345, 10, -4 }, { -32703, 10, -4 }, { 60964, 10, -4 }, { 58137, 10, -4 }, { -68902, 10, -4 }, { -74817, 10, -4 }, { -89566, 10, -4 }, { -75602, 10, -4 }, { -8142, 10, -3 }, { 74882, 10, -4 }, { 94024, 10, -4 }, { 84279, 10, -4 } }, y { { -7046, 10, -4 }, { 2057, 10, -4 }, { 4533, 10, -4 }, { 19134, 10, -4 }, { -16819, 10, -4 }, { 3526, 10, -4 }, { -3578, 10, -4 }, { 13354, 10, -4 }, { -9855, 10, -4 }, { 7229, 10, -4 }, { 9803, 10, -4 }, { -13407, 10, -4 }, { -359, 10, -3 }, { 2578, 10, -4 }, { -7893, 10, -4 }, { -4657, 10, -4 }, { -877, 10, -4 }, { 10509, 10, -4 }, { -1232, 10, -4 }, { -3768, 10, -4 }, { 23837, 10, -4 }, { -17833, 10, -4 }, { 17718, 10, -4 }, { -23844, 10, -4 }, { -8788, 10, -4 }, { -10521, 10, -4 }, { 8896, 10, -4 }, { 8539, 10, -4 }, { -15164, 10, -4 }, { -13161, 10, -4 }, { -7134, 10, -4 }, { -6958, 10, -4 }, { 6722, 10, -4 }, { 16789, 10, -4 }, { 16962, 10, -4 }, { 607, 10, -3 }, { 14, 10, -2 }, { -10975, 10, -4 } }, z { { 8109, 10, -4 }, { -3649, 10, -4 }, { -3415, 10, -4 }, { 1812, 10, -4 }, { -318, 10, -4 }, { 2887, 10, -4 }, { 6396, 10, -4 }, { 5542, 10, -4 }, { 1988, 10, -4 }, { 1042, 10, -4 }, { 7296, 10, -4 }, { 3744, 10, -4 }, { -1889, 10, -4 }, { 4309, 10, -4 }, { -6376, 10, -4 }, { 1, 10, -3 }, { -7748, 10, -4 }, { -11153, 10, -4 }, { -8107, 10, -4 }, { -48, 10, -3 }, { 6345, 10, -4 }, { -46, 10, -4 }, { 9608, 10, -4 }, { 3034, 10, -4 }, { -111, 10, -2 }, { 6592, 10, -4 }, { 12932, 10, -4 }, { -4296, 10, -4 }, { 1828, 10, -4 }, { -15634, 10, -4 }, { -166, 10, -2 }, { 277, 10, -4 }, { -14511, 10, -4 }, { -19042, 10, -4 }, { -2443, 10, -4 }, { -16105, 10, -4 }, { -2263, 10, -4 }, { 7613, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043213FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 44465, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30463, 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 { "106641 1 13830126192509332450", "10670039 82 18113894923720662989", "11135609 99 12750934677765675333", "11315181 36 18202570596323650339", "12596602 18 10881669192804654909", "12670543 26 18408887325956623255", "12838862 33 18341038671705760122", "13177829 20 11815892362077681046", "13533116 47 12823027366228753420", "13668630 136 17632581551891278054", "13862211 1 18342181055575720066", "13964095 4 18259703393751029005", "14123256 10 18410856551171265383", "14251752 14 17967249789353065468", "14251764 18 17775292668767778440", "14251764 46 18410575076073150830", "14849402 71 11314610721835538255", "15048467 5 14057001628574837756", "15183329 4 18334294249314727393", "155225 1 16732697217839253981", "15690457 1 15913324684913437908", "15706992 2 14562823114101475493", "15716309 27 12751234805120103181", "17834072 8 18408041818483723126", "18006028 8 17632578249446542584", "20735858 18 10519985963100967180", "21150785 3 18131349700385143694", "21267235 1 18342185491517379179", "21792934 111 18410284819228678912", "21792961 116 18335424565276242523", "220451 1 15140955188514307433", "22224240 67 15267341817234645078", "23402539 116 17917435310722811472", "23402655 69 18411411818367015515", "23559900 14 18270678804619056880", "28498 318 18186519878806487326", "29717793 49 17775289365479264549", "3004659 81 18408320008090241776", "3009799 131 18408324384709213600", "335352 9 18411138051870255174", "3545911 37 18335136506341286187", "3633792 109 18412265038741862632", "4340502 62 12535632665431180684", "5758199 1 11314029075941607204", "59682541 35 10591753290585650134", "59755656 215 18410013208494102046", "59755656 520 17458623453601035698", "8209 1 18410856555350103534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 2283, 10, -2 }, { 133, 10, -2 }, { 88, 10, -2 }, { 378, 10, -2 }, { 12, 10, -2 }, { -7, 10, -2 }, { -67, 10, -2 }, { -989, 10, -2 }, { -38, 10, -2 }, { 11, 10, -2 }, { -5, 10, -1 }, { 6, 10, -2 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 771498, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2228, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 14, 18, 32, 3, 21, 22, 10, 34, 23, 12, 19, 35, 24, 9, 29, 13, 20, 17, 15, 26, 2, 31, 25, 11, 16, 27, 5, 6, 33, 4, 8, 28, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 0.42", "11 -0.15", "12 -0.15", "13 0.34", "14 0.34", "15 0.42", "16 0.66", "17 0.28", "19 -0.29", "2 -0.56", "20 -0.3", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.43", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.57", "6 0.09", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 1, 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 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 4 acceptor", "1 5 acceptor", "6 6 7 8 9 11 12 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 2 } } }