PC-Compounds ::= { { id { id cid 46916262 }, 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, 48, 49, 50 }, element { s, s, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 16, 21, 13, 14, 15, 17, 17, 22, 16, 21, 44, 21, 22, 45, 10, 11, 12, 13, 29, 30, 14, 16, 17, 31, 32, 33, 34, 18, 19, 20, 35, 36, 37, 38, 39, 40, 41, 42, 43, 23, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 } }, 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, 48, 49, 50 }, conformers { { x { { -23246, 10, -4 }, { 4373, 10, -4 }, { -62102, 10, -4 }, { -7668, 10, -4 }, { -25359, 10, -4 }, { 21473, 10, -4 }, { -1433, 10, -4 }, { 21438, 10, -4 }, { -37404, 10, -4 }, { -49708, 10, -4 }, { -38395, 10, -4 }, { -23846, 10, -4 }, { -61645, 10, -4 }, { -51266, 10, -4 }, { -2228, 10, -4 }, { -15097, 10, -4 }, { -19408, 10, -4 }, { 10635, 10, -4 }, { -12432, 10, -4 }, { 722, 10, -4 }, { 7823, 10, -4 }, { 27428, 10, -4 }, { 42276, 10, -4 }, { 49267, 10, -4 }, { 49234, 10, -4 }, { 63216, 10, -4 }, { 63181, 10, -4 }, { 70172, 10, -4 }, { -51622, 10, -4 }, { -48549, 10, -4 }, { -70981, 10, -4 }, { -61123, 10, -4 }, { -52841, 10, -4 }, { -51597, 10, -4 }, { 15337, 10, -4 }, { 8628, 10, -4 }, { 17874, 10, -4 }, { -7713, 10, -4 }, { -16586, 10, -4 }, { -20873, 10, -4 }, { 7217, 10, -4 }, { -8129, 10, -4 }, { 5808, 10, -4 }, { 2818, 10, -4 }, { 27583, 10, -4 }, { 4402, 10, -3 }, { 44223, 10, -4 }, { 68661, 10, -4 }, { 68605, 10, -4 }, { 81033, 10, -4 } }, y { { -24211, 10, -4 }, { -31224, 10, -4 }, { -15041, 10, -4 }, { 16964, 10, -4 }, { 24536, 10, -4 }, { 3933, 10, -4 }, { -9543, 10, -4 }, { -15004, 10, -4 }, { -2819, 10, -4 }, { 5599, 10, -4 }, { -16571, 10, -4 }, { 1504, 10, -4 }, { -3032, 10, -4 }, { -24089, 10, -4 }, { 30198, 10, -4 }, { -9124, 10, -4 }, { 15214, 10, -4 }, { 29588, 10, -4 }, { 39409, 10, -4 }, { 34769, 10, -4 }, { -18138, 10, -4 }, { -4654, 10, -4 }, { -4682, 10, -4 }, { 7259, 10, -4 }, { -16651, 10, -4 }, { 723, 10, -3 }, { -1668, 10, -3 }, { -4739, 10, -4 }, { 9771, 10, -4 }, { 13899, 10, -4 }, { 2445, 10, -4 }, { -5681, 10, -4 }, { -28406, 10, -4 }, { -32122, 10, -4 }, { 39432, 10, -4 }, { 25742, 10, -4 }, { 22742, 10, -4 }, { 48857, 10, -4 }, { 34768, 10, -4 }, { 42179, 10, -4 }, { 43602, 10, -4 }, { 37627, 10, -4 }, { 26895, 10, -4 }, { -834, 10, -4 }, { -21174, 10, -4 }, { 1669, 10, -3 }, { -26229, 10, -4 }, { 16528, 10, -4 }, { -26009, 10, -4 }, { -4765, 10, -4 } }, z { { -543, 10, -4 }, { 16492, 10, -4 }, { 745, 10, -4 }, { 5117, 10, -4 }, { -7515, 10, -4 }, { -9118, 10, -4 }, { 19, 10, -4 }, { 4688, 10, -4 }, { -2068, 10, -4 }, { -2836, 10, -4 }, { -1546, 10, -4 }, { -1539, 10, -4 }, { -7129, 10, -4 }, { -218, 10, -3 }, { 5601, 10, -4 }, { -697, 10, -4 }, { -1784, 10, -4 }, { 1381, 10, -3 }, { 12273, 10, -4 }, { -8677, 10, -4 }, { 6564, 10, -4 }, { -2678, 10, -4 }, { -2767, 10, -4 }, { -4531, 10, -4 }, { -1068, 10, -4 }, { -4598, 10, -4 }, { -1135, 10, -4 }, { -29, 10, -2 }, { 7125, 10, -4 }, { -9866, 10, -4 }, { -5502, 10, -4 }, { -17762, 10, -4 }, { -12124, 10, -4 }, { 5244, 10, -4 }, { 14741, 10, -4 }, { 23876, 10, -4 }, { 9285, 10, -4 }, { 15222, 10, -4 }, { 21293, 10, -4 }, { 5909, 10, -4 }, { -8612, 10, -4 }, { -14415, 10, -4 }, { -14352, 10, -4 }, { -3068, 10, -4 }, { 9915, 10, -4 }, { -5817, 10, -4 }, { -37, 10, -4 }, { -5964, 10, -4 }, { 101, 10, -4 }, { -297, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02CBE2A600000001" }, { 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 { 951695, 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 { 50842, 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 { "10670039 82 18336828577253098146", "1100329 8 18336549438169014219", "11578080 2 17024569115918995495", "11646440 116 18411146860843041171", "12107183 9 17616531758182448282", "12166972 35 17967817167238518868", "12236239 1 18187364324510115302", "12516196 113 18342738550197936958", "12553582 1 18339624699441359659", "12788726 201 18336824199821834458", "13402501 40 18340767134634318040", "13631057 29 18411418376370957564", "14068700 675 18409168818335321260", "14347332 77 18267021657415686294", "14394314 77 18337395946222043153", "14787075 74 18335422374056924602", "14790565 3 17620477900882809009", "14866123 147 18199756847479732769", "14931854 50 18335137566396654286", "15183329 4 18335986394238437570", "15419008 47 17846771906894480240", "15439362 3 18048596211952098221", "16087824 20 18267304236927187005", "16994733 274 15502644967605173773", "18336668 15 18186524319185532589", "18681886 176 18200584912826777211", "19319366 153 18113893853630494498", "19611394 137 18116445919419898707", "20642791 178 18041294243857703045", "20642791 35 18341038688553229281", "20775438 99 17333345291979750207", "20832881 197 18339927112309499617", "21049683 271 18261113023856435677", "21267235 1 18409171047708164567", "221357 26 18342738516439422826", "23352939 185 18202005446988251561", "23402539 116 18412260649169222094", "23557571 272 18272091548126931014", "23559900 14 18267014132769542489", "24771750 20 17975986680224780341", "283562 15 18336267842864465930", "3004659 81 18259702324504749316", "3178227 256 18263096534338318659", "329604 57 18412547613493756532", "335352 9 18411696591894544581", "4073 2 17749957786318639498", "4258327 124 16589172565943829278", "469060 322 18261684670475631496", "484989 97 17896892160493527683", "5171179 24 17906175405712269971", "57527585 103 17461760300160986234", "59755656 215 18410294679577149038", "6138700 20 18409167718385531406", "6823239 73 18342164618055344961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55049, 10, -2 }, { 1488, 10, -2 }, { 424, 10, -2 }, { 101, 10, -2 }, { 1203, 10, -2 }, { 352, 10, -2 }, { 31, 10, -2 }, { -764, 10, -2 }, { -414, 10, -2 }, { -184, 10, -2 }, { 151, 10, -2 }, { 6, 10, -2 }, { 21, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1150498, 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 { 3138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 17, 15, 27, 9, 13, 3, 29, 11, 12, 18, 22, 20, 23, 4, 26, 6, 10, 24, 21, 14, 16, 5, 25, 19, 8, 7, 2 } } } } }, 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 { "32", "1 -0.08", "10 0.18", "11 -0.14", "12 -0.09", "13 0.28", "14 0.46", "15 0.28", "16 0.1", "17 0.81", "2 -0.38", "21 0.5", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.56", "4 -0.43", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 -0.49", "8 -0.49", "9 -0.18" } }, { 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 { 88, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "4 15 18 19 20 hydrophobe", "5 1 9 11 12 16 rings", "6 23 24 25 26 27 28 rings", "6 3 9 10 11 13 14 rings" } } }, count { heavy-atom 28, 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 11 } } }