PC-Compounds ::= { { id { id cid 71463569 }, 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, 44, 45, 46, 47 }, element { s, o, o, o, o, o, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 13, 17, 40, 17, 18, 41, 18, 19, 22, 47, 22, 12, 13, 30, 14, 19, 38, 12, 15, 16, 17, 28, 14, 29, 18, 31, 32, 33, 34, 35, 36, 37, 20, 21, 22, 39, 23, 24, 25, 42, 26, 43, 27, 44, 27, 45, 46 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 11, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 9, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 13, bottom 18, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, below 39, parity clockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 16407, 10, -4 }, { 52745, 10, -4 }, { 37454, 10, -4 }, { 12245, 10, -4 }, { 24543, 10, -4 }, { -16469, 10, -4 }, { -31155, 10, -4 }, { -23694, 10, -4 }, { 29969, 10, -4 }, { 175, 10, -3 }, { 24773, 10, -4 }, { 3589, 10, -3 }, { 22739, 10, -4 }, { 11355, 10, -4 }, { 14397, 10, -4 }, { 30488, 10, -4 }, { 41814, 10, -4 }, { 16767, 10, -4 }, { -11555, 10, -4 }, { -19771, 10, -4 }, { -30807, 10, -4 }, { -25076, 10, -4 }, { -28441, 10, -4 }, { -43302, 10, -4 }, { -3857, 10, -3 }, { -53431, 10, -4 }, { -51066, 10, -4 }, { 44031, 10, -4 }, { 29707, 10, -4 }, { 37194, 10, -4 }, { 6282, 10, -4 }, { 10458, 10, -4 }, { 18809, 10, -4 }, { 5929, 10, -4 }, { 35641, 10, -4 }, { 37737, 10, -4 }, { 22592, 10, -4 }, { 4792, 10, -4 }, { -13013, 10, -4 }, { 56765, 10, -4 }, { 15949, 10, -4 }, { -18756, 10, -4 }, { -45357, 10, -4 }, { -36726, 10, -4 }, { -6315, 10, -3 }, { -5895, 10, -3 }, { -34386, 10, -4 } }, y { { -10146, 10, -4 }, { -19421, 10, -4 }, { -7052, 10, -4 }, { 34328, 10, -4 }, { 36144, 10, -4 }, { 1073, 10, -3 }, { 9821, 10, -4 }, { 269, 10, -2 }, { 4481, 10, -4 }, { 1117, 10, -3 }, { -18922, 10, -4 }, { -8916, 10, -4 }, { 6182, 10, -4 }, { 16102, 10, -4 }, { -21367, 10, -4 }, { -32188, 10, -4 }, { -11469, 10, -4 }, { 29724, 10, -4 }, { 8862, 10, -4 }, { 377, 10, -3 }, { -5466, 10, -4 }, { 14903, 10, -4 }, { -19164, 10, -4 }, { -241, 10, -4 }, { -27638, 10, -4 }, { -8713, 10, -4 }, { -22412, 10, -4 }, { -894, 10, -3 }, { 9599, 10, -4 }, { 11609, 10, -4 }, { 17699, 10, -4 }, { -12118, 10, -4 }, { -27085, 10, -4 }, { -2726, 10, -3 }, { -37514, 10, -4 }, { -30724, 10, -4 }, { -38819, 10, -4 }, { 9948, 10, -4 }, { -2066, 10, -4 }, { -21235, 10, -4 }, { 43148, 10, -4 }, { -2336, 10, -3 }, { 10406, 10, -4 }, { -38303, 10, -4 }, { -4642, 10, -4 }, { -29007, 10, -4 }, { 16897, 10, -4 } }, z { { 18305, 10, -4 }, { -1164, 10, -3 }, { -23161, 10, -4 }, { -4462, 10, -4 }, { 14429, 10, -4 }, { 16335, 10, -4 }, { -26535, 10, -4 }, { -13568, 10, -4 }, { 584, 10, -4 }, { 1946, 10, -4 }, { 4579, 10, -4 }, { 867, 10, -4 }, { 13221, 10, -4 }, { 11469, 10, -4 }, { -647, 10, -3 }, { 9581, 10, -4 }, { -12634, 10, -4 }, { 7446, 10, -4 }, { 5218, 10, -4 }, { -662, 10, -3 }, { -1724, 10, -4 }, { -15498, 10, -4 }, { -567, 10, -4 }, { 1611, 10, -4 }, { 3924, 10, -4 }, { 6103, 10, -4 }, { 7259, 10, -4 }, { 8265, 10, -4 }, { 20966, 10, -4 }, { -342, 10, -4 }, { 21069, 10, -4 }, { -10769, 10, -4 }, { -14718, 10, -4 }, { -2763, 10, -4 }, { 151, 10, -3 }, { 17673, 10, -4 }, { 13307, 10, -4 }, { -7668, 10, -4 }, { -1304, 10, -3 }, { -20402, 10, -4 }, { -6632, 10, -4 }, { -3127, 10, -4 }, { 941, 10, -4 }, { 4828, 10, -4 }, { 8734, 10, -4 }, { 10765, 10, -4 }, { -32511, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442729100000001" }, { 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 { 625318, 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 { 86703, 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 18040438810589028019", "10369192 42 17907009935032788452", "12160290 23 17053862183983057848", "12166972 35 17967255278669715286", "12553582 1 18127408947790118202", "12633257 1 18201732734452011539", "12707595 3 18342731884556269702", "12714826 92 18335135363278748151", "12788726 201 17622435048516987032", "13402501 40 18412832395015575535", "13533116 47 17986950950706666555", "14223421 5 18335969974103100793", "14251757 5 18121218679845917325", "15664445 248 17899425469527546061", "17349148 13 11599712974942408795", "1813 80 17703242723655355836", "20645477 70 18270671095273637537", "20693207 138 18334855047790161541", "22182313 1 18342160177322729138", "22393880 68 18188210893071883878", "22907989 373 17749657486309606759", "23557571 272 17895180169296348165", "23559900 14 18342736343085796577", "314173 41 18341898480475510370", "46194498 28 18041564744844871276", "59755656 215 18197503037484111608", "6049 1 18261659433537761805", "621550 34 18120079830950137865", "6287921 2 18048316935955691597", "6669772 16 18055071227991867908", "6823239 73 18411415116036930818", "7399639 24 18119229904019349505", "9709674 26 18264744654691053981" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50845, 10, -2 }, { 1, 10, 1 }, { 392, 10, -2 }, { 178, 10, -2 }, { 504, 10, -2 }, { 165, 10, -2 }, { 68, 10, -2 }, { -691, 10, -2 }, { 16, 10, -1 }, { -173, 10, -2 }, { -6, 10, -1 }, { -67, 10, -2 }, { 46, 10, -2 }, { 219, 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 { 1054506, 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 { 2905, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 27, 64, 58, 71, 36, 60, 62, 42, 52, 44, 39, 23, 63, 35, 6, 22, 45, 12, 61, 16, 56, 47, 24, 5, 59, 54, 20, 4, 34, 8, 29, 68, 33, 65, 67, 48, 13, 69, 38, 70, 2, 37, 57, 49, 53, 40, 66, 30, 9, 26, 19, 41, 46, 10, 43, 51, 31, 18, 11, 55, 25, 32, 50, 3, 21, 28, 7, 15, 14 } } } } }, 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 { "35", "1 -0.46", "10 -0.73", "11 0.23", "12 0.33", "13 0.5", "14 0.36", "17 0.66", "18 0.66", "19 0.57", "2 -0.65", "20 0.27", "21 -0.14", "22 0.66", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "30 0.36", "38 0.37", "4 -0.65", "40 0.5", "41 0.5", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.57", "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 { 9, 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 { "17", "1 10 donor", "1 2 acceptor", "1 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "3 11 15 16 hydrophobe", "3 2 3 17 anion", "3 4 5 18 anion", "3 7 8 22 anion", "5 1 9 11 12 13 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }