PC-Compounds ::= { { id { id cid 25110544 }, 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 }, element { s, f, f, f, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 23, 23, 24, 24 }, aid2 { 15, 21, 22, 22, 22, 18, 35, 25, 36, 10, 15, 28, 13, 15, 26, 14, 16, 13, 18, 20, 14, 17, 22, 21, 27, 19, 29, 19, 26, 23, 30, 24, 31, 32, 25, 33, 25, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 14764, 10, -4 }, { -56584, 10, -4 }, { -6055, 10, -3 }, { -60521, 10, -4 }, { 31273, 10, -4 }, { 69773, 10, -4 }, { -728, 10, -3 }, { 14502, 10, -4 }, { -51488, 10, -4 }, { -16539, 10, -4 }, { 38468, 10, -4 }, { -39384, 10, -4 }, { 27709, 10, -4 }, { -3023, 10, -3 }, { 6798, 10, -4 }, { -12002, 10, -4 }, { -34846, 10, -4 }, { 3996, 10, -3 }, { -21155, 10, -4 }, { 47498, 10, -4 }, { 29839, 10, -4 }, { -53982, 10, -4 }, { 50482, 10, -4 }, { 5802, 10, -3 }, { 59512, 10, -4 }, { -44037, 10, -4 }, { -33677, 10, -4 }, { -11834, 10, -4 }, { -1525, 10, -4 }, { -17459, 10, -4 }, { 46496, 10, -4 }, { 39163, 10, -4 }, { 51719, 10, -4 }, { 64981, 10, -4 }, { 33932, 10, -4 }, { 75022, 10, -4 } }, y { { 34401, 10, -4 }, { 16935, 10, -4 }, { -1978, 10, -4 }, { -855, 10, -4 }, { -7519, 10, -4 }, { -23983, 10, -4 }, { 18825, 10, -4 }, { 8591, 10, -4 }, { -32675, 10, -4 }, { 8197, 10, -4 }, { 3169, 10, -4 }, { 34, 10, -3 }, { 12637, 10, -4 }, { 10852, 10, -4 }, { 19223, 10, -4 }, { -4971, 10, -4 }, { -12829, 10, -4 }, { -6625, 10, -4 }, { -15485, 10, -4 }, { 384, 10, -3 }, { 26243, 10, -4 }, { 3561, 10, -4 }, { -15747, 10, -4 }, { -5283, 10, -4 }, { -15076, 10, -4 }, { -23788, 10, -4 }, { 21148, 10, -4 }, { 27914, 10, -4 }, { -767, 10, -3 }, { -25698, 10, -4 }, { 11355, 10, -4 }, { 31717, 10, -4 }, { -23416, 10, -4 }, { -4664, 10, -4 }, { -14913, 10, -4 }, { -22059, 10, -4 } }, z { { -1031, 10, -4 }, { -674, 10, -4 }, { -10521, 10, -4 }, { 11195, 10, -4 }, { -19402, 10, -4 }, { 3243, 10, -4 }, { -376, 10, -4 }, { 379, 10, -4 }, { 207, 10, -3 }, { 129, 10, -4 }, { 891, 10, -4 }, { 372, 10, -4 }, { 276, 10, -4 }, { -127, 10, -4 }, { -274, 10, -4 }, { 883, 10, -4 }, { 1126, 10, -4 }, { -8929, 10, -4 }, { 1382, 10, -4 }, { 11501, 10, -4 }, { -459, 10, -4 }, { 77, 10, -4 }, { -814, 10, -3 }, { 1229, 10, -3 }, { 247, 10, -3 }, { 1647, 10, -4 }, { -716, 10, -4 }, { -911, 10, -4 }, { 111, 10, -3 }, { 1967, 10, -4 }, { 193, 10, -2 }, { -706, 10, -4 }, { -15747, 10, -4 }, { 20613, 10, -4 }, { -25134, 10, -4 }, { 11203, 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 "017F281000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 650092, 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 { 40597, 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 { "10591671 39 10519693522993693680", "10670039 82 10231765513267685994", "10721379 63 18042707146496685028", "11405975 8 18339928216095171153", "11963148 33 17547852314272891335", "12107183 9 18340214003298415457", "12166972 35 17749393650758299150", "13073987 5 18267586995333617761", "13402501 40 18413108334195783334", "13685833 64 18408324371829755528", "13782708 43 18114467880973932955", "14211702 104 18191588751527055123", "14251751 18 18411701014703504850", "14251752 14 17385999529496109509", "14347332 77 18197216056781249207", "14420673 8 18408605833832036387", "14856354 85 15719686390081041641", "14866123 147 18196658397763560041", "15183329 4 18334010584089331395", "15196674 1 18337954609739528473", "15352361 1 18411138022338266288", "15419008 42 18057042411415731029", "15510800 12 17987524719588138214", "15575132 122 10665222670728532379", "17492 89 18193840564214851995", "17844677 252 18337397153265433315", "17857418 61 18411699889474716796", "1979834 28 17489598861240437486", "20403669 9 18412829058231337060", "20567600 70 18409447025173683218", "20832881 197 18334297560866660888", "21267235 1 18335425646763969104", "21279426 13 18334570261588812183", "21859007 373 18115567271905314045", "23522609 53 18046099079111200797", "23559900 14 18339073895259975177", "3004659 81 18113902646145031804", "335352 9 18409729543558778837", "3383291 50 18409166632397713795", "3421961 26 18340767135062151200", "3680242 22 18335987467272906082", "4073 2 18042689583905152832", "44062 13 18335420184045492887", "463206 1 18187364333421946738", "465052 167 18413392038502756564", "50009960 94 17900515051275479354", "5104073 3 18270687596633168953", "5207 123 18411700980523192556", "559249 180 18410853231673196377", "59755656 215 18262232218565305847", "6138700 20 18336264544113557907", "7970288 3 18336825291403189474", "9709674 26 18191590963302713371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49041, 10, -2 }, { 1706, 10, -2 }, { 317, 10, -2 }, { 96, 10, -2 }, { 238, 10, -2 }, { 61, 10, -2 }, { 13, 10, -2 }, { -1073, 10, -2 }, { -181, 10, -2 }, { -43, 10, -2 }, { 3, 10, -2 }, { -87, 10, -2 }, { -2, 10, -1 }, { 38, 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 { 1069032, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2703, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 19, 44, 37, 30, 11, 23, 64, 72, 62, 22, 13, 20, 4, 65, 45, 68, 10, 17, 8, 51, 35, 26, 39, 28, 24, 34, 57, 12, 18, 1, 41, 32, 74, 21, 52, 69, 16, 25, 59, 53, 7, 73, 38, 46, 27, 48, 33, 61, 36, 56, 71, 14, 29, 49, 15, 63, 47, 58, 75, 9, 54, 40, 55, 5, 50, 66, 67, 31, 76, 70, 3, 43, 6, 42, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.1", "11 0.05", "12 -0.14", "13 0.17", "14 -0.15", "15 0.46", "16 -0.15", "17 0.07", "18 0.08", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.11", "22 1.16", "23 -0.15", "24 -0.15", "25 0.08", "26 0.48", "27 0.15", "28 0.4", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.45", "4 -0.34", "5 -0.53", "6 -0.53", "7 -0.58", "8 -0.57", "9 -0.56" } }, { 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 5 donor", "1 6 donor", "1 7 donor", "1 9 acceptor", "3 7 8 15 cation", "5 1 8 13 15 21 rings", "6 10 12 14 16 17 19 rings", "6 11 18 20 23 24 25 rings" } } }, count { heavy-atom 26, 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 18 } } }