PC-Compounds ::= { { id { id cid 57617815 }, 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 }, element { s, o, o, n, n, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 9, 11, 10, 19, 6, 7, 10, 18, 19, 37, 9, 22, 23, 11, 12, 10, 15, 16, 24, 25, 26, 14, 13, 27, 17, 19, 17, 28, 29, 30, 31, 32, 33, 34, 35, 20, 21, 36, 38, 39, 40, 41, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -28524, 10, -4 }, { -10068, 10, -4 }, { 36004, 10, -4 }, { -21086, 10, -4 }, { 30057, 10, -4 }, { -34476, 10, -4 }, { -10209, 10, -4 }, { -28692, 10, -4 }, { -38484, 10, -4 }, { -1898, 10, -3 }, { -12467, 10, -4 }, { 3082, 10, -4 }, { 1376, 10, -3 }, { -1615, 10, -4 }, { -2523, 10, -3 }, { -27992, 10, -4 }, { 11421, 10, -4 }, { 43081, 10, -4 }, { 27327, 10, -4 }, { 51427, 10, -4 }, { 41663, 10, -4 }, { -42103, 10, -4 }, { -34544, 10, -4 }, { -38837, 10, -4 }, { -49006, 10, -4 }, { -37149, 10, -4 }, { 4936, 10, -4 }, { -3199, 10, -4 }, { -25763, 10, -4 }, { -32257, 10, -4 }, { -15153, 10, -4 }, { -33978, 10, -4 }, { -31771, 10, -4 }, { -17691, 10, -4 }, { 1955, 10, -3 }, { 48191, 10, -4 }, { 22982, 10, -4 }, { 46641, 10, -4 }, { 52683, 10, -4 }, { 61385, 10, -4 }, { 36543, 10, -4 }, { 358, 10, -2 }, { 51466, 10, -4 } }, y { { -29607, 10, -4 }, { 19073, 10, -4 }, { -1502, 10, -3 }, { 1484, 10, -4 }, { 5192, 10, -4 }, { -3782, 10, -4 }, { -8059, 10, -4 }, { 25006, 10, -4 }, { -14971, 10, -4 }, { 14946, 10, -4 }, { -21976, 10, -4 }, { -3693, 10, -4 }, { -12686, 10, -4 }, { -30928, 10, -4 }, { 3882, 10, -3 }, { 24315, 10, -4 }, { -26309, 10, -4 }, { 11389, 10, -4 }, { -7776, 10, -4 }, { 8146, 10, -4 }, { 26435, 10, -4 }, { 394, 10, -3 }, { -6992, 10, -4 }, { 22906, 10, -4 }, { -17594, 10, -4 }, { -12035, 10, -4 }, { 6887, 10, -4 }, { -41674, 10, -4 }, { 39213, 10, -4 }, { 46276, 10, -4 }, { 41928, 10, -4 }, { 32329, 10, -4 }, { 14914, 10, -4 }, { 25499, 10, -4 }, { -33507, 10, -4 }, { 7266, 10, -4 }, { 10292, 10, -4 }, { 1188, 10, -3 }, { -2676, 10, -4 }, { 12641, 10, -4 }, { 31065, 10, -4 }, { 28673, 10, -4 }, { 3119, 10, -3 } }, z { { -3156, 10, -4 }, { -11371, 10, -4 }, { 9218, 10, -4 }, { -373, 10, -4 }, { -466, 10, -4 }, { 2784, 10, -4 }, { -95, 10, -4 }, { 183, 10, -3 }, { -6613, 10, -4 }, { -3901, 10, -4 }, { -977, 10, -4 }, { 1616, 10, -4 }, { 2177, 10, -4 }, { -357, 10, -4 }, { -341, 10, -3 }, { 16976, 10, -4 }, { 1156, 10, -4 }, { 451, 10, -4 }, { 4034, 10, -4 }, { -11876, 10, -4 }, { 2354, 10, -4 }, { 1837, 10, -4 }, { 13282, 10, -4 }, { -1655, 10, -4 }, { -5146, 10, -4 }, { -17081, 10, -4 }, { 3253, 10, -4 }, { -1099, 10, -4 }, { -1435, 10, -3 }, { 472, 10, -4 }, { -415, 10, -4 }, { 21452, 10, -4 }, { 21055, 10, -4 }, { 20536, 10, -4 }, { 1547, 10, -4 }, { 9234, 10, -4 }, { -5654, 10, -4 }, { -20999, 10, -4 }, { -13021, 10, -4 }, { -11157, 10, -4 }, { -6156, 10, -4 }, { 11335, 10, -4 }, { 3435, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036F2D9700000001" }, { 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 { 637846, 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 { 35537, 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 { "10411042 1 17762056944491746590", "10498660 4 18336539533837221318", "10670039 82 18336273422549430940", "10871710 139 18409453621726693077", "11578080 2 14976630968578185369", "11582403 64 16230523722530089229", "11725454 13 16375212842796017173", "12107183 9 17902780878673490066", "12173636 292 18411131463670231942", "12390115 104 18270979950239956248", "12403260 363 18265315257944433034", "12633257 1 18046056061002509040", "12788726 201 18410848906235369899", "12954195 1 18342471356578264478", "13140716 1 18048889777371744011", "13583140 156 16953095306119188313", "14081887 123 18196638808317021856", "14251751 93 18272653454656461732", "14790565 3 18340770322070335585", "14955137 171 17905340867928630931", "15183329 4 17967822682915380958", "15342168 16 18123473778537260025", "18785283 64 17691697679807279043", "20510252 161 18341894129583754507", "20621476 13 17327171048874041116", "21029758 11 18051686943527241199", "21049683 271 17973158719871305791", "22182937 141 18342464741938595744", "23402539 116 18197210567027191606", "23557571 272 18268720587242122502", "23558518 356 18261115144795332979", "23559900 14 18271527623975711998", "238 59 17107309439898315077", "2748010 2 15744996777895069215", "283562 15 18339358668919073715", "350125 39 18410572847212231026", "474 4 17979912714056364441", "5048184 11 18339084765827488880", "7097593 13 17681252396500312274", "7808743 9 18410579478910917240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41432, 10, -2 }, { 847, 10, -2 }, { 457, 10, -2 }, { 95, 10, -2 }, { 1021, 10, -2 }, { 182, 10, -2 }, { 1, 10, -1 }, { 353, 10, -2 }, { -79, 10, -2 }, { -349, 10, -2 }, { 7, 10, -2 }, { -5, 10, -2 }, { 41, 10, -2 }, { -93, 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 { 844952, 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 { 242, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 15, 5, 16, 6, 18, 4, 3, 13, 11, 10, 7, 12, 9, 2, 19, 20, 17, 8 } } } } }, 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 { "21", "1 -0.33", "10 0.57", "11 0.1", "12 -0.15", "13 0.09", "14 -0.15", "17 -0.15", "18 0.3", "19 0.54", "2 -0.57", "27 0.15", "28 0.15", "3 -0.57", "35 0.15", "37 0.37", "4 -0.48", "5 -0.73", "6 0.3", "7 0.12", "8 0.06", "9 0.23" } }, { 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 { 58, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "3 18 20 21 hydrophobe", "3 8 15 16 hydrophobe", "6 1 4 6 7 9 11 rings", "6 7 11 12 13 14 17 rings" } } }, count { heavy-atom 21, 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 2 } } }