PC-Compounds ::= { { id { id cid 54585314 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { f, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 28, 22, 25, 33, 55, 33, 25, 27, 51, 8, 9, 11, 12, 14, 34, 35, 10, 15, 13, 16, 36, 37, 38, 39, 40, 41, 14, 18, 42, 17, 43, 19, 44, 19, 22, 20, 21, 45, 23, 46, 24, 47, 25, 26, 48, 26, 49, 50, 28, 29, 30, 31, 52, 32, 53, 32, 54, 33 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 39534, 10, -4 }, { 5857, 10, -4 }, { 20764, 10, -4 }, { 81911, 10, -4 }, { 83876, 10, -4 }, { 26214, 10, -4 }, { -1687, 10, -3 }, { -27377, 10, -4 }, { -17274, 10, -4 }, { -2948, 10, -3 }, { -3188, 10, -4 }, { -20031, 10, -4 }, { -41896, 10, -4 }, { -40622, 10, -4 }, { -5885, 10, -4 }, { -29806, 10, -4 }, { -6416, 10, -4 }, { -5567, 10, -3 }, { -1835, 10, -3 }, { -60672, 10, -4 }, { -63657, 10, -4 }, { 5509, 10, -4 }, { -7366, 10, -3 }, { -76645, 10, -4 }, { 18645, 10, -4 }, { -81646, 10, -4 }, { 38987, 10, -4 }, { 45393, 10, -4 }, { 4518, 10, -3 }, { 57991, 10, -4 }, { 57778, 10, -4 }, { 64184, 10, -4 }, { 77319, 10, -4 }, { -28892, 10, -4 }, { -23785, 10, -4 }, { -3731, 10, -4 }, { 131, 10, -4 }, { 4624, 10, -4 }, { -20091, 10, -4 }, { -1254, 10, -3 }, { -29792, 10, -4 }, { -49319, 10, -4 }, { 3398, 10, -4 }, { -38947, 10, -4 }, { -18999, 10, -4 }, { -54609, 10, -4 }, { -59931, 10, -4 }, { -77559, 10, -4 }, { -82859, 10, -4 }, { -91758, 10, -4 }, { 22355, 10, -4 }, { 40801, 10, -4 }, { 6281, 10, -3 }, { 62247, 10, -4 }, { 90772, 10, -4 } }, y { { 5823, 10, -4 }, { 35501, 10, -4 }, { 1671, 10, -3 }, { -12655, 10, -4 }, { -14589, 10, -4 }, { 13192, 10, -4 }, { -21711, 10, -4 }, { -29128, 10, -4 }, { -6709, 10, -4 }, { -683, 10, -4 }, { -2825, 10, -3 }, { -23628, 10, -4 }, { -8776, 10, -4 }, { -22153, 10, -4 }, { 1413, 10, -4 }, { 13144, 10, -4 }, { 15111, 10, -4 }, { -3406, 10, -4 }, { 20962, 10, -4 }, { 3993, 10, -4 }, { -5742, 10, -4 }, { 23286, 10, -4 }, { 9058, 10, -4 }, { -678, 10, -4 }, { 17224, 10, -4 }, { 6722, 10, -4 }, { 7141, 10, -4 }, { 3566, 10, -4 }, { 4741, 10, -4 }, { -2407, 10, -4 }, { -1232, 10, -4 }, { -4806, 10, -4 }, { -11033, 10, -4 }, { -39262, 10, -4 }, { -30317, 10, -4 }, { -39141, 10, -4 }, { -26155, 10, -4 }, { -24756, 10, -4 }, { -34253, 10, -4 }, { -18673, 10, -4 }, { -19467, 10, -4 }, { -28575, 10, -4 }, { -3099, 10, -4 }, { 18077, 10, -4 }, { 3161, 10, -3 }, { 5868, 10, -4 }, { -11414, 10, -4 }, { 14811, 10, -4 }, { -2479, 10, -4 }, { 10667, 10, -4 }, { 14627, 10, -4 }, { 725, 10, -3 }, { -5116, 10, -4 }, { -2923, 10, -4 }, { -16862, 10, -4 } }, z { { 26109, 10, -4 }, { -1762, 10, -4 }, { -20026, 10, -4 }, { -11536, 10, -4 }, { 11027, 10, -4 }, { 2767, 10, -4 }, { -6242, 10, -4 }, { 2416, 10, -4 }, { -3143, 10, -4 }, { 785, 10, -4 }, { -3326, 10, -4 }, { -21242, 10, -4 }, { 2169, 10, -4 }, { 3039, 10, -4 }, { -4647, 10, -4 }, { 3339, 10, -4 }, { -2078, 10, -4 }, { 2678, 10, -4 }, { 1944, 10, -4 }, { -8037, 10, -4 }, { 13872, 10, -4 }, { -3665, 10, -4 }, { -7557, 10, -4 }, { 14353, 10, -4 }, { -8027, 10, -4 }, { 3638, 10, -4 }, { 2397, 10, -4 }, { 14262, 10, -4 }, { -987, 10, -3 }, { 1386, 10, -3 }, { -10271, 10, -4 }, { 1594, 10, -4 }, { 1178, 10, -4 }, { -152, 10, -3 }, { 12729, 10, -4 }, { -4487, 10, -4 }, { 691, 10, -3 }, { -10165, 10, -4 }, { -2393, 10, -3 }, { -27536, 10, -4 }, { -2398, 10, -3 }, { 4245, 10, -4 }, { -7992, 10, -4 }, { 6556, 10, -4 }, { 4025, 10, -4 }, { -16866, 10, -4 }, { 22369, 10, -4 }, { -15903, 10, -4 }, { 23076, 10, -4 }, { 4013, 10, -4 }, { 12075, 10, -4 }, { -19436, 10, -4 }, { 23216, 10, -4 }, { -20029, 10, -4 }, { -11706, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0340E7E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1067454, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55903, 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 { "10299344 5 16515404066776245937", "10429389 143 13758358843375883875", "10674148 151 18113615690689890128", "10794284 68 13551463710745487711", "11456790 92 17917443033859961737", "11524674 6 17704351073998909887", "117089 54 17971485240956072962", "11828532 37 17631446937891800843", "12107183 9 18410577322863351241", "12144603 126 18186811296627324572", "12592606 108 18261392286793457787", "12758862 56 18334856138516891016", "13914758 101 16128664033055640939", "14117953 113 18411138017668785717", "14347424 109 18130504223568371920", "14420673 8 18335140920724147947", "14705955 166 16988288568622057904", "14856354 85 15719398360989447187", "15131766 46 16881342573202910764", "15183329 4 18040991861032728325", "15320294 125 18261385642679946590", "15849732 13 18335419071322117125", "16120349 21 18410860958103181729", "19304144 158 12103578437677975699", "19315958 150 18130505331854056856", "21267235 1 18333172760582267496", "21403212 168 18272371954147531607", "21781055 127 17773061729067495969", "21859007 373 18263065692089131701", "23516275 137 16299234493177568249", "23559900 14 18268989958806067289", "23569917 315 18271526515927800671", "24893992 56 18411705426964071147", "3004659 81 17967532389569399420", "335352 9 18410294735600900493", "3383291 50 18413673508773634235", "4017518 198 17703794721326765526", "4098825 35 14635135777884018196", "4353968 344 18412818089734144221", "439807 62 18335421232571842890", "444769 64 18412262848740856831", "44880168 125 18201147789913292150", "5104073 3 18196377146393628673", "54039377 194 17968096396485617738", "5470011 282 16950570978500309990", "57035037 87 14117527493980880841", "59755656 215 18411983529136121959", "6058803 2 17837494416367502805", "6138700 20 18409730660292116231", "6394761 36 18131915953041750050", "6679774 75 18187359973782449107", "7226269 152 18130509712752619985", "9896288 288 18127695915856687400" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64339, 10, -2 }, { 2313, 10, -2 }, { 281, 10, -2 }, { 147, 10, -2 }, { 1447, 10, -2 }, { 32, 10, -2 }, { -15, 10, -2 }, { 486, 10, -2 }, { -556, 10, -2 }, { -7, 10, -1 }, { 66, 10, -2 }, { 89, 10, -2 }, { 13, 10, -2 }, { -17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 141902, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3465, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 25, 53, 6, 35, 29, 59, 48, 31, 33, 18, 28, 30, 47, 37, 12, 34, 43, 49, 60, 52, 32, 16, 44, 5, 3, 19, 57, 17, 54, 39, 56, 58, 21, 40, 14, 50, 11, 20, 24, 38, 45, 27, 2, 7, 26, 4, 13, 9, 46, 55, 36, 22, 15, 42, 23, 8, 10, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "45", "1 -0.19", "10 0.03", "13 -0.06", "14 -0.29", "15 -0.15", "16 -0.15", "17 0.09", "18 0.03", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.48", "23 -0.15", "24 -0.15", "25 0.63", "26 -0.15", "27 0.12", "28 0.19", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.09", "33 0.63", "4 -0.65", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 -0.55", "7 0.14", "8 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 33 anion", "3 7 11 12 hydrophobe", "6 18 20 21 23 24 26 rings", "6 27 28 29 30 31 32 rings", "6 7 8 9 10 13 14 rings", "6 9 10 15 16 17 19 rings" } } }, count { heavy-atom 33, 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 4 } } }