PC-Compounds ::= { { id { id cid 54734437 }, 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 }, element { s, f, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 9, 16, 18, 11, 33, 12, 13, 8, 12, 23, 13, 15, 25, 9, 14, 11, 11, 12, 13, 16, 24, 18, 19, 26, 20, 21, 22, 20, 21, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 41106, 10, -4 }, { -24166, 10, -4 }, { 12077, 10, -4 }, { 15562, 10, -4 }, { -4719, 10, -4 }, { 34105, 10, -4 }, { -9871, 10, -4 }, { 39777, 10, -4 }, { 32018, 10, -4 }, { 12633, 10, -4 }, { 18253, 10, -4 }, { 20746, 10, -4 }, { -1614, 10, -4 }, { 53215, 10, -4 }, { -24015, 10, -4 }, { 55321, 10, -4 }, { -51876, 10, -4 }, { -30866, 10, -4 }, { -31095, 10, -4 }, { -44797, 10, -4 }, { -45025, 10, -4 }, { -66769, 10, -4 }, { 40001, 10, -4 }, { 60958, 10, -4 }, { -5552, 10, -4 }, { 64526, 10, -4 }, { -26498, 10, -4 }, { -50018, 10, -4 }, { -50441, 10, -4 }, { -71038, 10, -4 }, { -70374, 10, -4 }, { -70538, 10, -4 }, { 2816, 10, -4 } }, y { { -20998, 10, -4 }, { -20364, 10, -4 }, { -15429, 10, -4 }, { 2759, 10, -3 }, { 18909, 10, -4 }, { 14134, 10, -4 }, { -207, 10, -4 }, { 2178, 10, -4 }, { -7111, 10, -4 }, { 6507, 10, -4 }, { -5094, 10, -4 }, { 17013, 10, -4 }, { 9205, 10, -4 }, { -1994, 10, -4 }, { -746, 10, -4 }, { -14515, 10, -4 }, { -1762, 10, -4 }, { -1097, 10, -3 }, { 897, 10, -3 }, { -11479, 10, -4 }, { 8463, 10, -4 }, { -2302, 10, -4 }, { 20838, 10, -4 }, { 3765, 10, -4 }, { -763, 10, -3 }, { -20179, 10, -4 }, { 17179, 10, -4 }, { -19485, 10, -4 }, { 16097, 10, -4 }, { 337, 10, -3 }, { -1263, 10, -3 }, { 1884, 10, -4 }, { -12979, 10, -4 } }, z { { 706, 10, -3 }, { -14135, 10, -4 }, { 12543, 10, -4 }, { -885, 10, -3 }, { 11512, 10, -4 }, { -7668, 10, -4 }, { -124, 10, -3 }, { -3579, 10, -4 }, { 3008, 10, -4 }, { 1976, 10, -4 }, { 5911, 10, -4 }, { -5286, 10, -4 }, { 4689, 10, -4 }, { -5362, 10, -4 }, { -743, 10, -4 }, { -2, 10, -4 }, { 277, 10, -4 }, { -7307, 10, -4 }, { 6332, 10, -4 }, { -6796, 10, -4 }, { 6841, 10, -4 }, { 817, 10, -4 }, { -12503, 10, -4 }, { -10267, 10, -4 }, { -6711, 10, -4 }, { 111, 10, -4 }, { 11654, 10, -4 }, { -11966, 10, -4 }, { 12367, 10, -4 }, { -7513, 10, -4 }, { 243, 10, -4 }, { 10211, 10, -4 }, { 14179, 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 "03432E6500000002" }, { 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 { 591314, 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 { 40668, 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 { "10366900 7 16877661258123080033", "11578080 2 18197752497548303560", "11796584 16 17775570865909404750", "12107183 9 17763467210019165689", "12236239 1 18413111645124750328", "12553582 1 18262503832344460810", "12788726 201 18059590065324272696", "13167823 11 18412826906036081239", "13862211 1 18187644653331685018", "14386348 63 15410898461207534927", "14576447 43 18408323268329024466", "15183329 4 18261386707794438181", "15188451 53 15553868002013629741", "15475509 35 15841000941007003654", "15788980 27 18343867722927738449", "17349148 13 17632577158619716853", "17857418 61 18343299271274256735", "1813 80 18262527991725203966", "18186145 218 17676481786986705216", "18222031 100 18335984177918521474", "18681886 176 18272649078206138634", "19489759 90 16200434650590864563", "200 152 18409731742143996000", "20028762 73 18341891857968996302", "20612939 158 18187651331320144836", "20645477 70 18113617880564060970", "21033648 29 16805309024912145917", "21267235 1 18411707564486368235", "21641784 216 17241624835866122108", "221357 26 18040149600280953381", "221490 88 18115878575376439562", "22224240 67 11167932546727501182", "23402539 116 18411697652292660206", "23557571 272 16701751449177973640", "23559900 14 18336543931746699441", "29717793 49 18343867705700565709", "3004659 81 18412546505070219974", "3411729 13 16844431916587868416", "34797466 226 17060625521067034016", "351380 3 18411417289343441514", "4214541 1 18413108338506483865", "46194498 28 17095245843115428038", "465052 167 18412550920017291871", "5104073 3 17702667799644447571", "5281201 14 17312819368451183740", "559249 180 18341894035468968155", "67856867 119 18200027485942725416", "9971528 1 18408037438081837540", "9981440 41 17330267784893072800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42176, 10, -2 }, { 1365, 10, -2 }, { 207, 10, -2 }, { 1, 10, 0 }, { 785, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -474, 10, -2 }, { 88, 10, -2 }, { -148, 10, -2 }, { 21, 10, -2 }, { 1, 10, -1 }, { -8, 10, -2 }, { -157, 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 { 919124, 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 { 2333, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 16, 7, 11, 3, 9, 13, 1, 17, 12, 8, 18, 10, 4, 5, 6, 15, 14, 19 } } } } }, 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 { "30", "1 -0.08", "10 0.03", "11 0.12", "12 0.62", "13 0.62", "14 -0.15", "15 0.12", "16 -0.11", "17 -0.14", "18 0.19", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.14", "23 0.37", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "33 0.45", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.55", "8 0.06", "9 -0.01" } }, { 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 { 3, 10, 0 } }, { 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 { "8", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 8 9 14 16 rings", "6 15 17 18 19 20 21 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 22 } } }