PC-Compounds ::= { { id { id cid 53403973 }, 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 }, element { s, f, f, f, f, f, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 16, 24, 24, 24, 25, 25, 25, 12, 13, 16, 14, 15, 34, 16, 18, 18, 14, 26, 27, 15, 28, 29, 30, 31, 32, 33, 18, 19, 20, 21, 35, 22, 36, 23, 25, 23, 24, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 25068, 10, -4 }, { -14036, 10, -4 }, { -33666, 10, -4 }, { -31364, 10, -4 }, { -38159, 10, -4 }, { -49279, 10, -4 }, { -51561, 10, -4 }, { 40854, 10, -4 }, { 66841, 10, -4 }, { 16723, 10, -4 }, { 8432, 10, -4 }, { 51625, 10, -4 }, { 42473, 10, -4 }, { 65258, 10, -4 }, { 56427, 10, -4 }, { 27858, 10, -4 }, { -7281, 10, -4 }, { 6191, 10, -4 }, { -17872, 10, -4 }, { -9742, 10, -4 }, { -30923, 10, -4 }, { -22794, 10, -4 }, { -33385, 10, -4 }, { -25434, 10, -4 }, { -42254, 10, -4 }, { 51038, 10, -4 }, { 51021, 10, -4 }, { 40834, 10, -4 }, { 35086, 10, -4 }, { 73148, 10, -4 }, { 66551, 10, -4 }, { 57436, 10, -4 }, { 57786, 10, -4 }, { 75987, 10, -4 }, { -16097, 10, -4 }, { -1557, 10, -4 }, { -43561, 10, -4 } }, y { { 23823, 10, -4 }, { -36036, 10, -4 }, { -32552, 10, -4 }, { -33408, 10, -4 }, { 31269, 10, -4 }, { 16568, 10, -4 }, { 17383, 10, -4 }, { 2691, 10, -4 }, { -7576, 10, -4 }, { 856, 10, -4 }, { 22024, 10, -4 }, { 11812, 10, -4 }, { -11299, 10, -4 }, { 5901, 10, -4 }, { -1638, 10, -3 }, { 7606, 10, -4 }, { 4492, 10, -4 }, { 9421, 10, -4 }, { 13449, 10, -4 }, { -9235, 10, -4 }, { 8678, 10, -4 }, { -14005, 10, -4 }, { -5049, 10, -4 }, { -28682, 10, -4 }, { 18249, 10, -4 }, { 21541, 10, -4 }, { 13599, 10, -4 }, { -12066, 10, -4 }, { -17727, 10, -4 }, { 12333, 10, -4 }, { 5706, 10, -4 }, { -17251, 10, -4 }, { -26423, 10, -4 }, { -1122, 10, -3 }, { 24173, 10, -4 }, { -16292, 10, -4 }, { -8768, 10, -4 } }, z { { 6853, 10, -4 }, { 2501, 10, -4 }, { 11179, 10, -4 }, { -10369, 10, -4 }, { -2668, 10, -4 }, { -14202, 10, -4 }, { 7351, 10, -4 }, { 31, 10, -3 }, { -5538, 10, -4 }, { 15, 10, -3 }, { 659, 10, -3 }, { -3686, 10, -4 }, { -3875, 10, -4 }, { -99, 10, -4 }, { -267, 10, -4 }, { 1979, 10, -4 }, { 1627, 10, -4 }, { 2873, 10, -4 }, { 156, 10, -4 }, { 1892, 10, -4 }, { -1046, 10, -4 }, { 688, 10, -4 }, { -781, 10, -4 }, { 992, 10, -4 }, { -261, 10, -3 }, { 1291, 10, -4 }, { -14499, 10, -4 }, { -14699, 10, -4 }, { 1068, 10, -4 }, { -4148, 10, -4 }, { 10797, 10, -4 }, { 10625, 10, -4 }, { -4425, 10, -4 }, { -2884, 10, -4 }, { -153, 10, -4 }, { 3104, 10, -4 }, { -1715, 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 "032EE14500000001" }, { 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 { 420008, 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 { 35748, 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 { "10165383 225 18338237051659452321", "10254770 206 17759229701461731826", "10411042 1 17977104888309854067", "105312 117 17968649420347372157", "10835480 77 18342170103478232760", "10906281 52 17916601842423257772", "10940486 97 18334582381860350308", "11036077 3 18339647729235180201", "11227688 84 17257940819301853046", "11405975 8 18342176704257112184", "11796584 16 18411983542791221738", "11809386 21 18187638158755895994", "12549972 3 17916854845919092713", "12555020 224 18340480089132646893", "12616971 3 17022624191492027372", "12643181 29 18410573943135961526", "12788726 201 17844806971603398760", "12916748 109 8934993785849656776", "13540713 4 18198048381934057265", "13583140 156 17916861460459066208", "14251757 5 18410855430295960768", "14347332 77 18267864067568072695", "14508225 48 18122331639764688573", "14790565 3 17979077085045382809", "14866123 147 18411141368229320139", "15042514 8 18335708308043106059", "15099037 51 18341048527774879236", "15183329 4 18338795615886417700", "15196674 1 18411702110637486026", "15230672 131 18262237691219252450", "15250474 111 18261660533360983586", "15352361 1 18341051921500617586", "15849732 13 17749393642042036981", "15927050 60 18339077086858811571", "17492 89 18194119852847383250", "17844677 252 18337680831602856964", "19141452 34 18408605851117355148", "19958102 18 18192148192518212332", "20286276 3 18266182918721236056", "20681677 155 18335137575012793632", "21065198 57 18340204193397880152", "21065201 7 18337943597480467704", "21133410 171 17259845019028793782", "21236236 1 18412263960657435895", "21279426 13 18339646642408156726", "21307412 95 18129393609423444014", "21703447 108 17982714570326010218", "221490 88 18267588094945270912", "2215653 11 18201432550302399180", "22393880 68 18408598193448876002", "23559900 14 18343294886519297496", "3004659 81 18335140844237143036", "335352 9 18412826858749626421", "340366 18 18187370930122331300", "350125 39 18410295826649284899", "4015057 19 17916852616947629553", "4073 2 18261677060631872258", "4214541 1 18410857681006230864", "44062 13 18411983580828736022", "5104073 3 18342174509966375496", "513202 73 18115321106228887739", "5283173 99 18410011010009000984", "532947 4 18125724478760118583", "559249 180 18409164385855036514", "56616090 46 18338518521496560093", "59755656 215 18269278955156412166", "59755656 520 18410571761192088661", "633830 44 16950567718235205240", "70251023 43 17908134731274915307", "7226269 152 17916869010774469225", "7399639 24 17551502675485611832", "9709674 26 18268705189525604376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45477, 10, -2 }, { 1393, 10, -2 }, { 365, 10, -2 }, { 8, 10, -1 }, { 1696, 10, -2 }, { 248, 10, -2 }, { 4, 10, -2 }, { -52, 10, -2 }, { 218, 10, -2 }, { -481, 10, -2 }, { -24, 10, -2 }, { -42, 10, -2 }, { 0, 10, 0 }, { 92, 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 { 970829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2575, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, 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 { "29", "1 0.18", "10 -0.57", "11 -0.51", "12 0.37", "13 0.37", "14 0.27", "15 0.27", "16 0.46", "17 0.05", "18 0.46", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.14", "23 -0.15", "24 1.16", "25 1.16", "3 -0.34", "34 0.36", "35 0.15", "36 0.15", "37 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.82", "9 -0.9" } }, { 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 { 52, 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 { "7", "1 9 cation", "1 9 donor", "3 10 11 18 cation", "3 8 10 16 cation", "5 1 10 11 16 18 rings", "6 17 19 20 21 22 23 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 25, 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 1 } } }