PC-Compounds ::= { { id { id cid 50886092 }, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 18, 6, 7, 9, 24, 17, 18, 25, 13, 14, 26, 9, 11, 10, 12, 15, 10, 27, 12, 28, 29, 30, 31, 32, 33, 34, 35, 19, 36, 17, 20, 21, 19, 25, 22, 37, 23, 38, 23, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, triple, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 36, right 19, rtop 18, rbottom 25, parity same, type planar } }, 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 { { 33073, 10, -4 }, { -39608, 10, -4 }, { -38261, 10, -4 }, { 17945, 10, -4 }, { 36308, 10, -4 }, { -37186, 10, -4 }, { -28806, 10, -4 }, { -6573, 10, -4 }, { -28129, 10, -4 }, { -17013, 10, -4 }, { -18368, 10, -4 }, { -725, 10, -3 }, { -44734, 10, -4 }, { -414, 10, -2 }, { 5139, 10, -4 }, { 32536, 10, -4 }, { 23877, 10, -4 }, { 22044, 10, -4 }, { 18113, 10, -4 }, { 39288, 10, -4 }, { 21927, 10, -4 }, { 37182, 10, -4 }, { 28618, 10, -4 }, { -36786, 10, -4 }, { 28065, 10, -4 }, { -26526, 10, -4 }, { -1594, 10, -3 }, { -18772, 10, -4 }, { 669, 10, -4 }, { -55486, 10, -4 }, { -43134, 10, -4 }, { -41473, 10, -4 }, { -5201, 10, -3 }, { -39718, 10, -4 }, { -35838, 10, -4 }, { 2941, 10, -4 }, { 45989, 10, -4 }, { 15255, 10, -4 }, { 42311, 10, -4 }, { 27101, 10, -4 }, { -36413, 10, -4 }, { -28237, 10, -4 }, { -45744, 10, -4 } }, y { { -225, 10, -3 }, { 737, 10, -3 }, { -12808, 10, -4 }, { -704, 10, -4 }, { -41099, 10, -4 }, { 2131, 10, -3 }, { -912, 10, -4 }, { -17736, 10, -4 }, { -11037, 10, -4 }, { -1945, 10, -3 }, { 802, 10, -4 }, { -7611, 10, -4 }, { 26159, 10, -4 }, { 28787, 10, -4 }, { -26606, 10, -4 }, { 12842, 10, -4 }, { 11735, 10, -4 }, { -8777, 10, -4 }, { -22258, 10, -4 }, { 248, 10, -2 }, { 2301, 10, -3 }, { 35807, 10, -4 }, { 34946, 10, -4 }, { -23385, 10, -4 }, { -32936, 10, -4 }, { 23303, 10, -4 }, { -2748, 10, -3 }, { 8537, 10, -4 }, { -6203, 10, -4 }, { 24341, 10, -4 }, { 36848, 10, -4 }, { 2067, 10, -3 }, { 27103, 10, -4 }, { 39551, 10, -4 }, { 25229, 10, -4 }, { -37229, 10, -4 }, { 25546, 10, -4 }, { 22448, 10, -4 }, { 45159, 10, -4 }, { 43612, 10, -4 }, { -3317, 10, -3 }, { -21707, 10, -4 }, { -2334, 10, -3 } }, z { { -11851, 10, -4 }, { -6167, 10, -4 }, { 12907, 10, -4 }, { 8982, 10, -4 }, { -1397, 10, -4 }, { -4366, 10, -4 }, { -5596, 10, -4 }, { -464, 10, -3 }, { 3974, 10, -4 }, { 4451, 10, -4 }, { -14687, 10, -4 }, { -14209, 10, -4 }, { 7918, 10, -4 }, { -16925, 10, -4 }, { -4133, 10, -4 }, { -353, 10, -3 }, { 7392, 10, -4 }, { -522, 10, -4 }, { -2108, 10, -4 }, { -6457, 10, -4 }, { 15661, 10, -4 }, { 1884, 10, -4 }, { 12806, 10, -4 }, { 22362, 10, -4 }, { -1749, 10, -4 }, { -2608, 10, -4 }, { 11675, 10, -4 }, { -22299, 10, -4 }, { -21522, 10, -4 }, { 6869, 10, -4 }, { 963, 10, -3 }, { 16819, 10, -4 }, { -1908, 10, -3 }, { -15894, 10, -4 }, { -25654, 10, -4 }, { -5024, 10, -4 }, { -14967, 10, -4 }, { 24216, 10, -4 }, { -205, 10, -4 }, { 19183, 10, -4 }, { 17452, 10, -4 }, { 29, 10, -1 }, { 2866, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030875CC00000006" }, { 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 { 826201, 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 { 40673, 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 18051432934834447546", "10498660 4 18123736823460598597", "10670039 82 18118128193589942620", "10764073 3 17342621567604820050", "11221954 11 18410848859122318869", "12173636 292 18051404364653784294", "12293681 4 17834684798669908051", "12363563 72 8789794491745153952", "12633257 1 17969209045642736571", "13134695 92 18197486338746327518", "13583140 156 18411426094153167871", "13878862 14 18119788245873815653", "14468879 13 18334848463842868849", "14848178 96 18339070506747238493", "14866123 147 15743598198677945867", "14955137 171 18410571774246387010", "151778 21 18412266137884199012", "15238133 3 17907307550147496198", "15295992 7 18265620888191340467", "15475509 84 15452558558091085217", "17138139 8 15674301534767401588", "21049683 118 17532076221443166473", "21475661 188 18119232979511157429", "21860390 5 17914327974808793029", "21864079 5 18340759459385608116", "23503958 25 18336272352385064573", "23536364 44 18055947358190945812", "23559900 14 18264201418474465175", "3187 122 17824257327251083005", "469060 322 17545321234115467907", "5081480 168 16914008844652042316", "5252454 2 18058172914957620170", "5265222 85 18119541075322819140", "54672768 99 18338227185375788028", "621550 34 18265062516436076499", "6287921 2 18047481302787022924", "6442390 28 17907028618277312290", "6700243 42 16033845784441661996", "7399639 24 18193280912617011803", "7808743 9 17832989721502820588", "9981440 41 18053071168198965617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49664, 10, -2 }, { 93, 10, -1 }, { 522, 10, -2 }, { 156, 10, -2 }, { 471, 10, -2 }, { 7, 10, -2 }, { -3, 10, -1 }, { 59, 10, -1 }, { -56, 10, -2 }, { -349, 10, -2 }, { -69, 10, -2 }, { 115, 10, -2 }, { 3, 10, -1 }, { 264, 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 { 1058561, 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 { 278, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 45, 40, 13, 10, 44, 42, 20, 41, 36, 30, 21, 33, 12, 22, 27, 15, 31, 24, 38, 25, 43, 29, 28, 37, 35, 23, 4, 26, 14, 18, 16, 34, 32, 17, 39, 2, 9, 7, 19, 11, 8, 1, 5, 3 } } } } }, 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 { "31", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "15 -0.18", "16 0.04", "17 0.23", "18 0.33", "19 0.11", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.49", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.56", "6 0.28", "7 0.08", "8 0.03", "9 0.08" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 13 14 hydrophobe", "5 1 4 16 17 18 rings", "6 16 17 20 21 22 23 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }