PC-Compounds ::= { { id { id cid 64542686 }, 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 { s, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 10, 15, 11, 17, 13, 18, 6, 12, 22, 7, 10, 7, 9, 21, 15, 10, 14, 16, 23, 24, 25, 13, 14, 20, 26, 27, 19, 28, 29, 19, 30, 18, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 21, parity any, type tetrahedral } }, 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 { { -12595, 10, -4 }, { 30954, 10, -4 }, { 48946, 10, -4 }, { -4107, 10, -3 }, { -15286, 10, -4 }, { -39476, 10, -4 }, { -27892, 10, -4 }, { 78, 10, -2 }, { -38976, 10, -4 }, { -6446, 10, -4 }, { 26613, 10, -4 }, { -47383, 10, -4 }, { 35339, 10, -4 }, { 12829, 10, -4 }, { -28445, 10, -4 }, { 16527, 10, -4 }, { 44912, 10, -4 }, { 52714, 10, -4 }, { 30306, 10, -4 }, { -49369, 10, -4 }, { -48621, 10, -4 }, { -46919, 10, -4 }, { -30442, 10, -4 }, { -4813, 10, -3 }, { -37956, 10, -4 }, { -57188, 10, -4 }, { -41265, 10, -4 }, { 6158, 10, -4 }, { -3709, 10, -3 }, { 13269, 10, -4 }, { 48155, 10, -4 }, { 46315, 10, -4 }, { 63444, 10, -4 }, { 50979, 10, -4 }, { 37039, 10, -4 }, { -54084, 10, -4 }, { -55817, 10, -4 }, { -39799, 10, -4 } }, y { { -24771, 10, -4 }, { 19691, 10, -4 }, { -2298, 10, -4 }, { 13139, 10, -4 }, { -23, 10, -2 }, { -189, 10, -4 }, { -7694, 10, -4 }, { -8182, 10, -4 }, { 1933, 10, -4 }, { -10445, 10, -4 }, { 6855, 10, -4 }, { 11831, 10, -4 }, { -3821, 10, -4 }, { 4704, 10, -4 }, { -19823, 10, -4 }, { -18887, 10, -4 }, { 20176, 10, -4 }, { 11402, 10, -4 }, { -16724, 10, -4 }, { 25402, 10, -4 }, { -6045, 10, -4 }, { 19037, 10, -4 }, { 8167, 10, -4 }, { 6731, 10, -4 }, { -7677, 10, -4 }, { 7, 10, -1 }, { 5713, 10, -4 }, { 13145, 10, -4 }, { -25847, 10, -4 }, { -29179, 10, -4 }, { 30592, 10, -4 }, { 17021, 10, -4 }, { 12166, 10, -4 }, { 14291, 10, -4 }, { -25107, 10, -4 }, { 24228, 10, -4 }, { 31831, 10, -4 }, { 30529, 10, -4 } }, z { { 7701, 10, -4 }, { -2969, 10, -4 }, { 1911, 10, -4 }, { -213, 10, -3 }, { -4792, 10, -4 }, { -8372, 10, -4 }, { -3132, 10, -4 }, { 745, 10, -4 }, { -23672, 10, -4 }, { 53, 10, -3 }, { -926, 10, -4 }, { 10839, 10, -4 }, { 1328, 10, -4 }, { -1068, 10, -4 }, { 3407, 10, -4 }, { 2724, 10, -4 }, { -6048, 10, -4 }, { 3547, 10, -4 }, { 3003, 10, -4 }, { 17373, 10, -4 }, { -6646, 10, -4 }, { -8051, 10, -4 }, { -26587, 10, -4 }, { -27314, 10, -4 }, { -2884, 10, -3 }, { 9934, 10, -4 }, { 17567, 10, -4 }, { -2673, 10, -4 }, { 5818, 10, -4 }, { 3881, 10, -4 }, { -5167, 10, -4 }, { -16461, 10, -4 }, { 1528, 10, -4 }, { 13987, 10, -4 }, { 4576, 10, -4 }, { 27184, 10, -4 }, { 11285, 10, -4 }, { 1882, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03D8D7DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 415302, 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 { 40638, 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 { "10014705 185 17967802877808647191", "10608611 8 18188203316322227678", "11089746 13 17917419956821298736", "11405975 8 18260827103256660730", "12107183 9 18123187900870827555", "12390115 104 18263379112277358174", "12633257 1 18187916266593823018", "12644460 14 17895467042994033970", "12788726 201 17488472883760842593", "13675066 3 16732980894920948207", "14251764 38 17916012654451790328", "14848178 96 18337101380095226420", "15081414 286 18260833674725370308", "15163728 17 17131286644963771845", "15188451 53 13407080340220692337", "15196674 1 18261953054840052662", "15475509 8 17696771964587695918", "1601671 61 18261109703841655532", "17357779 13 12967124987102579731", "18186145 218 18334292028964692111", "19433438 15 17846492600290645359", "20645477 56 17894345579524754631", "20645477 70 18342738516350408558", "21033648 144 18335410292308555844", "21033648 29 17313376786834932917", "21315759 148 14779548954975367056", "21421861 104 17896028863676940282", "21709351 56 18262791995144407974", "21756936 100 18273217491458122377", "21864079 5 18264483980278114893", "22182937 141 18335426806906357491", "23402539 116 17917989481873719484", "23402655 69 18342455971894607782", "23559900 14 18410006620837456138", "268830 7 18337384942393900843", "283562 15 18189614024713034347", "335352 9 18334853905935918830", "350125 39 18190746529957051315", "3545911 37 18260827128635859766", "4214541 1 18260826054931036886", "4259306 186 11024106546893740777", "474 4 18339361868822482195", "5104073 3 18187642539917521602", "543358 83 18411139104601602634", "602551 16 15213317334135052457", "633830 44 18270402685561568119", "76465 3 8502368910786467987", "9709674 26 18334859463033191098" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1189, 10, -2 }, { 26, 10, -1 }, { 125, 10, -2 }, { 149, 10, -2 }, { 8, 10, -2 }, { -39, 10, -2 }, { 813, 10, -2 }, { 85, 10, -2 }, { -75, 10, -2 }, { 92, 10, -2 }, { -228, 10, -2 }, { 48, 10, -2 }, { -148, 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 { 829711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2249, 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, 25, 15, 28, 21, 10, 6, 14, 18, 27, 24, 22, 7, 20, 5, 11, 19, 16, 17, 26, 8, 2, 9, 3, 4, 23, 13, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.33", "11 0.08", "12 0.27", "13 0.08", "14 -0.15", "15 -0.11", "16 -0.15", "17 0.28", "18 0.28", "19 -0.15", "2 -0.36", "22 0.36", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "35 0.15", "4 -0.9", "5 -0.57", "6 0.45", "7 0.05", "8 0.05" } }, { 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 { 48, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 7 10 15 rings", "6 2 3 11 13 17 18 rings", "6 8 11 13 14 16 19 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }