PC-Compounds ::= { { id { id cid 71552054 }, 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 }, element { o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 12, 15, 5, 6, 8, 14, 22, 7, 10, 9, 12, 9, 15, 11, 14, 27, 13, 28, 13, 29, 16, 30, 17, 18, 19, 20, 21, 31, 32, 33, 34, 23, 35, 24, 36, 25, 37, 25, 38, 26, 39, 26, 40, 41, 42 }, order { double, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 9544, 10, -4 }, { -52478, 10, -4 }, { -11727, 10, -4 }, { 18588, 10, -4 }, { -25383, 10, -4 }, { -7672, 10, -4 }, { -29744, 10, -4 }, { -4144, 10, -4 }, { -18571, 10, -4 }, { -31802, 10, -4 }, { -10416, 10, -4 }, { 5661, 10, -4 }, { -24631, 10, -4 }, { 10235, 10, -4 }, { -4323, 10, -3 }, { 15804, 10, -4 }, { 14468, 10, -4 }, { -46967, 10, -4 }, { 28613, 10, -4 }, { 12397, 10, -4 }, { 28155, 10, -4 }, { 31821, 10, -4 }, { 38015, 10, -4 }, { 21796, 10, -4 }, { 37064, 10, -4 }, { 34605, 10, -4 }, { -18383, 10, -4 }, { -42388, 10, -4 }, { -527, 10, -3 }, { -29329, 10, -4 }, { 7456, 10, -4 }, { -41279, 10, -4 }, { -44865, 10, -4 }, { -5764, 10, -3 }, { 31545, 10, -4 }, { 2534, 10, -4 }, { 31873, 10, -4 }, { 38343, 10, -4 }, { 47991, 10, -4 }, { 19149, 10, -4 }, { 47774, 10, -4 }, { 41925, 10, -4 } }, y { { -5323, 10, -4 }, { -5427, 10, -4 }, { 604, 10, -3 }, { 13955, 10, -4 }, { 4908, 10, -4 }, { -5539, 10, -4 }, { -7261, 10, -4 }, { 1735, 10, -3 }, { -13837, 10, -4 }, { 15746, 10, -4 }, { 27519, 10, -4 }, { -8479, 10, -4 }, { 26568, 10, -4 }, { 18535, 10, -4 }, { -12122, 10, -4 }, { -15437, 10, -4 }, { 24089, 10, -4 }, { -25891, 10, -4 }, { -1798, 10, -3 }, { -19328, 10, -4 }, { 24998, 10, -4 }, { 15006, 10, -4 }, { -24415, 10, -4 }, { -25761, 10, -4 }, { 20392, 10, -4 }, { -28305, 10, -4 }, { -23605, 10, -4 }, { 15418, 10, -4 }, { 36561, 10, -4 }, { 34931, 10, -4 }, { 27649, 10, -4 }, { -33652, 10, -4 }, { -2615, 10, -3 }, { -27719, 10, -4 }, { -15044, 10, -4 }, { -17492, 10, -4 }, { 29276, 10, -4 }, { 11256, 10, -4 }, { -26387, 10, -4 }, { -28784, 10, -4 }, { 20986, 10, -4 }, { -33309, 10, -4 } }, z { { -2258, 10, -3 }, { 3422, 10, -4 }, { -409, 10, -4 }, { 9938, 10, -4 }, { 2187, 10, -4 }, { -6751, 10, -4 }, { -2597, 10, -4 }, { 3216, 10, -4 }, { -8227, 10, -4 }, { 8815, 10, -4 }, { 9496, 10, -4 }, { -11119, 10, -4 }, { 12328, 10, -4 }, { 345, 10, -4 }, { -184, 10, -3 }, { -2439, 10, -4 }, { -11622, 10, -4 }, { -7491, 10, -4 }, { -7344, 10, -4 }, { 10514, 10, -4 }, { -13892, 10, -4 }, { 7379, 10, -4 }, { 706, 10, -4 }, { 18564, 10, -4 }, { -426, 10, -3 }, { 1366, 10, -3 }, { -12876, 10, -4 }, { 11097, 10, -4 }, { 12578, 10, -4 }, { 17392, 10, -4 }, { -191, 10, -2 }, { -2305, 10, -4 }, { -18215, 10, -4 }, { -5949, 10, -4 }, { -17386, 10, -4 }, { 14668, 10, -4 }, { -23154, 10, -4 }, { 15196, 10, -4 }, { -3106, 10, -4 }, { 28655, 10, -4 }, { -5821, 10, -4 }, { 19931, 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 "0443CC3600000001" }, { 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 { 81939, 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 { 40696, 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 { "10090160 65 18117554248181833943", "1100329 8 18197220243894172145", "11578080 2 17822843174376348564", "11963148 33 17976813508890963731", "12035758 1 17469882182271398320", "12553582 1 17974287621248215874", "12592029 89 18264209282190007312", "12633257 1 18055356833961940881", "12788726 201 18131362899452699513", "13004483 165 17248638461214158864", "13009979 54 18200033928340253098", "13140716 1 18271532979388538649", "133893 2 18261122858788425860", "13583140 156 17679039105674392185", "14178342 30 17984424031966831951", "14787075 74 18120090847351198535", "14790565 3 17909555300256141569", "16945 1 18056764462079811245", "17492 89 18341897363868955239", "19591789 44 17548417463364819903", "20600515 1 17768535984751803420", "20691752 17 17968391082048475388", "20905425 154 18273220806534948132", "21033648 29 16771805664152614802", "21421861 104 18411149017333173219", "23184049 29 18341049614675567409", "23366157 5 18260276239177536892", "23419403 2 17906973418866637116", "23558518 356 18410582751628394329", "23559900 14 17987526900824479679", "25147074 1 18343869892572252593", "25222932 49 17981327012934231527", "312423 11 18340776974531136635", "34934 24 18058451074799840021", "350125 39 18341901757409073589", "392239 28 18335144236307175226", "4409770 3 16964095241645776716", "463206 1 18196365051238617571", "474 4 18188212133916193916", "5104073 3 18342751715238057523", "59755656 215 18270970149409215924", "70251023 43 18340498789304787003", "7097593 13 17977382741916659538", "7471813 234 18340473513458946223", "90316 7 17614279970773226808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51337, 10, -2 }, { 782, 10, -2 }, { 405, 10, -2 }, { 148, 10, -2 }, { 617, 10, -2 }, { 31, 10, -2 }, { 7, 10, -2 }, { -382, 10, -2 }, { -38, 10, -2 }, { -216, 10, -2 }, { -76, 10, -2 }, { -73, 10, -2 }, { -15, 10, -2 }, { -241, 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 { 1148693, 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 { 2704, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 6, 9, 4, 8, 5, 10, 2, 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 { "39", "1 -0.57", "10 -0.11", "11 -0.15", "12 0.57", "13 -0.15", "14 0.34", "15 0.6", "16 0.09", "17 -0.15", "18 0.06", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "5 -0.2", "6 -0.24", "7 -0.09", "8 -0.06", "9 -0.15" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "5 3 5 6 7 9 rings", "6 16 19 20 23 24 26 rings", "6 3 5 8 10 11 13 rings", "6 4 14 17 21 22 25 rings" } } }, count { heavy-atom 26, 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 } } }