PC-Compounds ::= { { id { id cid 60837540 }, 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 }, element { cl, s, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 19, 7, 10, 18, 33, 8, 15, 25, 7, 9, 7, 11, 12, 13, 14, 10, 16, 17, 13, 21, 14, 22, 23, 24, 18, 26, 27, 19, 28, 20, 29, 30, 31, 20, 32 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 67243, 10, -4 }, { 16721, 10, -4 }, { -73798, 10, -4 }, { -47759, 10, -4 }, { 16281, 10, -4 }, { -5763, 10, -4 }, { 8673, 10, -4 }, { -33658, 10, -4 }, { 29627, 10, -4 }, { 31889, 10, -4 }, { -12589, 10, -4 }, { -12886, 10, -4 }, { -26536, 10, -4 }, { -26833, 10, -4 }, { -55382, 10, -4 }, { 40755, 10, -4 }, { 44856, 10, -4 }, { -70226, 10, -4 }, { 53692, 10, -4 }, { 55692, 10, -4 }, { -7255, 10, -4 }, { -8203, 10, -4 }, { -31446, 10, -4 }, { -32275, 10, -4 }, { -52521, 10, -4 }, { -53279, 10, -4 }, { -52921, 10, -4 }, { 39147, 10, -4 }, { 46493, 10, -4 }, { -76107, 10, -4 }, { -72731, 10, -4 }, { 65761, 10, -4 }, { -83332, 10, -4 } }, y { { 17991, 10, -4 }, { -17741, 10, -4 }, { 1898, 10, -4 }, { -2137, 10, -4 }, { 7872, 10, -4 }, { -2589, 10, -4 }, { -2744, 10, -4 }, { -2289, 10, -4 }, { 4096, 10, -4 }, { -9609, 10, -4 }, { 9238, 10, -4 }, { -14267, 10, -4 }, { 9389, 10, -4 }, { -14117, 10, -4 }, { 9629, 10, -4 }, { 12717, 10, -4 }, { -14971, 10, -4 }, { 6412, 10, -4 }, { 7446, 10, -4 }, { -6222, 10, -4 }, { 18457, 10, -4 }, { -23725, 10, -4 }, { 18807, 10, -4 }, { -23266, 10, -4 }, { -10831, 10, -4 }, { 17323, 10, -4 }, { 13589, 10, -4 }, { 23394, 10, -4 }, { -25632, 10, -4 }, { 15348, 10, -4 }, { -1447, 10, -4 }, { -10319, 10, -4 }, { -9, 10, -4 } }, z { { -2524, 10, -4 }, { 2071, 10, -4 }, { -971, 10, -3 }, { 798, 10, -4 }, { -938, 10, -4 }, { 478, 10, -4 }, { 367, 10, -4 }, { 699, 10, -4 }, { -598, 10, -4 }, { 1, 10, -1 }, { 3325, 10, -4 }, { -2255, 10, -4 }, { 3434, 10, -4 }, { -2145, 10, -4 }, { 3631, 10, -4 }, { -1699, 10, -4 }, { 1532, 10, -4 }, { 3293, 10, -4 }, { -1177, 10, -4 }, { 418, 10, -4 }, { 5516, 10, -4 }, { -4804, 10, -4 }, { 5689, 10, -4 }, { -4349, 10, -4 }, { -1346, 10, -4 }, { -3895, 10, -4 }, { 1355, 10, -3 }, { -2944, 10, -4 }, { 2776, 10, -4 }, { 5604, 10, -4 }, { 10497, 10, -4 }, { 824, 10, -4 }, { -9544, 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 "03A04EA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 551975, 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 { 4067, 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 { "10 15 17822010934611293360", "10906281 52 18130242496681956539", "10968037 39 18413389848016687869", "12107183 9 17691409612066091626", "12236239 1 18412825789265592806", "125118 31 17531249435273981701", "12838862 33 18339063969711866720", "13167372 99 18340489950203738513", "13533116 47 18059574637912618682", "14251764 18 18273496780428360971", "15048467 5 18410293626908617356", "15183329 4 18131917048416763737", "15196674 1 18411138060634678602", "18335252 98 18337115656962092483", "19427546 62 18261678181497140330", "200 152 18273494580640402771", "20157964 124 18408887326241498834", "20281389 69 18260547809928150741", "20645477 70 18340488864189046174", "21150785 3 16559030514886753717", "21267235 1 18339086990841873426", "220451 1 16702301239789183527", "22224240 67 16008749138645791953", "23402539 116 18059850671434297199", "23402655 69 18341894125937782998", "23559900 14 18200869685810441680", "29717793 49 17917715678120049926", "300161 21 18412824707324022994", "3004659 81 18411140204255687570", "335352 9 18410859842076563526", "34797466 226 17418099832200244324", "34934 24 18411698802779672454", "350125 39 18411982459589350017", "3545911 37 18410294704903028740", "397830 11 16589170383889543321", "4073 2 18040722510327136706", "4214541 1 18411700972022681776", "4340502 62 16877664547661957795", "4463277 17 18410575080747997785", "474 4 18041002894930292516", "5104073 3 18408885169872823378", "542803 24 18410855460133456058", "59682541 52 17632032883859378060", "59755656 215 18338240366614315998", "59755656 520 17676203589682621091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40148, 10, -2 }, { 1781, 10, -2 }, { 169, 10, -2 }, { 68, 10, -2 }, { 1395, 10, -2 }, { 22, 10, -2 }, { -2, 10, -2 }, { -695, 10, -2 }, { -134, 10, -2 }, { -169, 10, -2 }, { 1, 10, -2 }, { 28, 10, -2 }, { -1, 10, -2 }, { -56, 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 { 852251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2259, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 14, 6, 8, 9, 4, 7, 13, 3, 10, 11, 5, 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 { "29", "1 -0.18", "10 0.04", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.37", "16 -0.15", "17 -0.15", "18 0.28", "19 0.18", "2 -0.08", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "28 0.15", "29 0.15", "3 -0.68", "32 0.15", "33 0.4", "4 -0.87", "5 -0.57", "6 0.05", "7 0.33", "8 0.1", "9 0.23" } }, { 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 { "8", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 2 5 7 9 10 rings", "6 6 8 11 12 13 14 rings", "6 9 10 16 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 } } }