PC-Compounds ::= { { id { id cid 54586625 }, 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 { o, o, 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 }, isotope { { aid 14, value 11 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 15, 33, 15, 4, 8, 9, 16, 5, 17, 18, 10, 11, 7, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 12, 26, 13, 27, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 15, bottom 14, below 19, parity counterclockwise, type tetrahedral } }, 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 { { -48513, 10, -4 }, { -31577, 10, -4 }, { 39445, 10, -4 }, { 29812, 10, -4 }, { 15246, 10, -4 }, { -11672, 10, -4 }, { -26054, 10, -4 }, { 53922, 10, -4 }, { 36857, 10, -4 }, { 7881, 10, -4 }, { 9152, 10, -4 }, { -5577, 10, -4 }, { -4308, 10, -4 }, { -29239, 10, -4 }, { -35375, 10, -4 }, { 38081, 10, -4 }, { 31343, 10, -4 }, { 32254, 10, -4 }, { -2895, 10, -3 }, { 55915, 10, -4 }, { 56064, 10, -4 }, { 6093, 10, -3 }, { 37064, 10, -4 }, { 27216, 10, -4 }, { 44513, 10, -4 }, { 12485, 10, -4 }, { 14793, 10, -4 }, { -11138, 10, -4 }, { -8895, 10, -4 }, { -22511, 10, -4 }, { -39504, 10, -4 }, { -28165, 10, -4 }, { -54302, 10, -4 } }, y { { 638, 10, -4 }, { 10656, 10, -4 }, { -2439, 10, -4 }, { 8647, 10, -4 }, { 547, 10, -3 }, { -42, 10, -3 }, { -3597, 10, -4 }, { 195, 10, -3 }, { -157, 10, -2 }, { -116, 10, -3 }, { 9152, 10, -4 }, { -4104, 10, -4 }, { 6208, 10, -4 }, { -18687, 10, -4 }, { 3386, 10, -4 }, { -4082, 10, -4 }, { 10708, 10, -4 }, { 18046, 10, -4 }, { 264, 10, -4 }, { 3587, 10, -4 }, { 11273, 10, -4 }, { -5643, 10, -4 }, { -14461, 10, -4 }, { -20021, 10, -4 }, { -23075, 10, -4 }, { -4049, 10, -4 }, { 14298, 10, -4 }, { -9279, 10, -4 }, { 914, 10, -3 }, { -24145, 10, -4 }, { -20625, 10, -4 }, { -2292, 10, -3 }, { 5155, 10, -4 } }, z { { -1426, 10, -4 }, { -12669, 10, -4 }, { 2015, 10, -4 }, { -2659, 10, -4 }, { -302, 10, -4 }, { 4049, 10, -4 }, { 6385, 10, -4 }, { -325, 10, -4 }, { -5179, 10, -4 }, { -1012, 10, -3 }, { 11692, 10, -4 }, { -7945, 10, -4 }, { 13867, 10, -4 }, { 62, 10, -2 }, { -3582, 10, -4 }, { 12781, 10, -4 }, { -1334, 10, -3 }, { 2473, 10, -4 }, { 16256, 10, -4 }, { -10971, 10, -4 }, { 5005, 10, -4 }, { 3307, 10, -4 }, { -16059, 10, -4 }, { -2339, 10, -4 }, { -252, 10, -3 }, { -1953, 10, -3 }, { 19424, 10, -4 }, { -15716, 10, -4 }, { 23273, 10, -4 }, { 12907, 10, -4 }, { 9495, 10, -4 }, { -385, 10, -3 }, { -7931, 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 "0340ED0100000001" }, { 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 { 32053, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30506, 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 { "10465860 250 18272368680865351256", "11401426 45 16630805499986875641", "11543360 7 17968668240635515260", "12236239 1 15482672385772565965", "124424 183 18273496788369520523", "12500047 106 18334008410778097739", "12815109 37 17275101721661658552", "12916748 109 16950568761437329101", "13571099 22 18341615906118852282", "13675066 3 18342736347269941754", "13690532 89 17489586761932279732", "13705890 14 18335144223801431192", "13760787 19 18335986449518708726", "13760787 5 17489311918527732912", "14252887 29 17060070246087951198", "14943859 89 13984666953549275792", "14993402 34 16988840588162790932", "16945 1 16845022293690361080", "17834072 33 17968383450192063068", "17862501 102 14836400332896327270", "18186145 218 18259988175668090792", "19026448 4 18261393394441151112", "200 152 17632857507877067876", "20279233 1 17967821535441856378", "20645477 56 18113899364452569917", "20645477 70 18271244920227223182", "22485316 2 18114179735728161066", "23175994 123 18202288004281246785", "23402539 116 18408597059693723437", "23557571 272 18259704505968535525", "23559900 14 18411417349958157256", "26918003 58 18413951689699930330", "4072396 5 17274820194971351511", "4990 188 17167582674383565330", "58051976 100 18187085091516707111", "633830 44 15936413363923868438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 921, 10, -2 }, { 127, 10, -2 }, { 112, 10, -2 }, { 346, 10, -2 }, { 44, 10, -2 }, { 0, 10, 0 }, { 113, 10, -2 }, { 81, 10, -2 }, { 16, 10, -2 }, { -2, 10, -1 }, { -6, 10, -1 }, { -12, 10, -2 }, { 59, 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 { 602716, 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 { 1731, 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 { 1, 16, 4, 15, 21, 17, 11, 18, 2, 5, 13, 10, 14, 6, 19, 12, 7, 9, 3, 8, 20 } } } } }, 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 { "16", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "15 0.66", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "33 0.5", "4 0.14", "5 -0.14", "6 -0.14", "7 0.2" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "3 3 8 9 hydrophobe", "6 5 6 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 1 } } }