PC-Compounds ::= { { id { id cid 70473596 }, 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, 51, 52, 53, 54, 55, 56 }, element { o, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 8, 9, 10, 12, 25, 13, 48, 49, 21, 55, 56, 7, 11, 12, 13, 8, 27, 28, 29, 30, 14, 15, 31, 16, 17, 32, 18, 19, 20, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 21, 45, 22, 46, 24, 47, 23, 23, 50, 51, 26, 52, 26, 53, 54 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 12, below 13, parity any, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 2754, 10, -4 }, { -31434, 10, -4 }, { 13143, 10, -4 }, { 3149, 10, -4 }, { 53067, 10, -4 }, { 6207, 10, -4 }, { -6902, 10, -4 }, { -20142, 10, -4 }, { -4329, 10, -3 }, { -34228, 10, -4 }, { 19249, 10, -4 }, { 7496, 10, -4 }, { 4145, 10, -4 }, { -44298, 10, -4 }, { -42629, 10, -4 }, { -41765, 10, -4 }, { -42227, 10, -4 }, { 30246, 10, -4 }, { 1995, 10, -3 }, { 2906, 10, -4 }, { 41944, 10, -4 }, { 31647, 10, -4 }, { 42646, 10, -4 }, { 4192, 10, -4 }, { 14225, 10, -4 }, { 9947, 10, -4 }, { -6929, 10, -4 }, { -6727, 10, -4 }, { -19919, 10, -4 }, { -20438, 10, -4 }, { -5247, 10, -3 }, { -25029, 10, -4 }, { -54904, 10, -4 }, { -39217, 10, -4 }, { -40758, 10, -4 }, { -5171, 10, -3 }, { -41958, 10, -4 }, { -34109, 10, -4 }, { -42982, 10, -4 }, { -36206, 10, -4 }, { -51781, 10, -4 }, { -44172, 10, -4 }, { -36484, 10, -4 }, { -52326, 10, -4 }, { 29949, 10, -4 }, { 11706, 10, -4 }, { -1356, 10, -4 }, { 4338, 10, -4 }, { 1526, 10, -4 }, { 32211, 10, -4 }, { 51707, 10, -4 }, { 773, 10, -4 }, { 18786, 10, -4 }, { 11064, 10, -4 }, { 52569, 10, -4 }, { 61547, 10, -4 } }, y { { -4798, 10, -4 }, { 6649, 10, -4 }, { -21981, 10, -4 }, { 17269, 10, -4 }, { 16245, 10, -4 }, { 544, 10, -4 }, { 6163, 10, -4 }, { 657, 10, -4 }, { -1846, 10, -4 }, { 20031, 10, -4 }, { 7007, 10, -4 }, { -14813, 10, -4 }, { 3808, 10, -4 }, { -7656, 10, -4 }, { -12923, 10, -4 }, { 28105, 10, -4 }, { 19098, 10, -4 }, { 8717, 10, -4 }, { 11099, 10, -4 }, { -20308, 10, -4 }, { 14518, 10, -4 }, { 16903, 10, -4 }, { 1861, 10, -3 }, { -34044, 10, -4 }, { -353, 10, -2 }, { -41754, 10, -4 }, { 4455, 10, -4 }, { 17096, 10, -4 }, { -10195, 10, -4 }, { 2458, 10, -4 }, { 3661, 10, -4 }, { 25617, 10, -4 }, { -8337, 10, -4 }, { -3296, 10, -4 }, { -18067, 10, -4 }, { -19048, 10, -4 }, { -8702, 10, -4 }, { -19661, 10, -4 }, { 38471, 10, -4 }, { 28382, 10, -4 }, { 24221, 10, -4 }, { 29465, 10, -4 }, { 15195, 10, -4 }, { 1499, 10, -3 }, { 5409, 10, -4 }, { 9802, 10, -4 }, { -14552, 10, -4 }, { 24541, 10, -4 }, { 20369, 10, -4 }, { 20054, 10, -4 }, { 23134, 10, -4 }, { -38728, 10, -4 }, { -40859, 10, -4 }, { -52475, 10, -4 }, { 1329, 10, -3 }, { 20455, 10, -4 } }, z { { 26342, 10, -4 }, { -582, 10, -3 }, { 10165, 10, -4 }, { 20606, 10, -4 }, { 9011, 10, -4 }, { 2487, 10, -4 }, { -4361, 10, -4 }, { 125, 10, -3 }, { -4676, 10, -4 }, { -611, 10, -4 }, { -2989, 10, -4 }, { 19, 10, -3 }, { 17648, 10, -4 }, { 9399, 10, -4 }, { -15142, 10, -4 }, { -11131, 10, -4 }, { 12353, 10, -4 }, { 542, 10, -3 }, { -16307, 10, -4 }, { -11672, 10, -4 }, { 513, 10, -4 }, { -21213, 10, -4 }, { -12804, 10, -4 }, { -13408, 10, -4 }, { 8121, 10, -4 }, { -3369, 10, -4 }, { -15179, 10, -4 }, { -3504, 10, -4 }, { -11, 10, -3 }, { 12025, 10, -4 }, { -7031, 10, -4 }, { 1424, 10, -4 }, { 12169, 10, -4 }, { 17932, 10, -4 }, { 9376, 10, -4 }, { -14761, 10, -4 }, { -25236, 10, -4 }, { -13782, 10, -4 }, { -7785, 10, -4 }, { -20573, 10, -4 }, { -13215, 10, -4 }, { 15531, 10, -4 }, { 20789, 10, -4 }, { 11658, 10, -4 }, { 1577, 10, -3 }, { -23226, 10, -4 }, { -19776, 10, -4 }, { 13633, 10, -4 }, { 3013, 10, -3 }, { -31592, 10, -4 }, { -16751, 10, -4 }, { -22589, 10, -4 }, { 16246, 10, -4 }, { -4511, 10, -4 }, { 1867, 10, -3 }, { 5456, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433577C00000001" }, { 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 { 1072914, 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 { 50758, 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 18272081751966009219", "10764073 3 14419506154329980096", "11421498 54 18272103681689357897", "11578080 2 15287586995439655438", "12035759 4 17914634764586645518", "121448 382 18129946796472835651", "12422481 6 17972855022364293626", "12516196 113 9367351409696746644", "12592029 89 18333456447582998426", "12788726 201 17613166582190916382", "13004483 165 17110998245411956187", "13140716 1 18194688056094206467", "13149001 5 17700419366594466272", "133893 2 17975724734690899146", "13681431 1 17977957782408545862", "14251751 93 18131068281322136149", "14251757 17 16845303777288648860", "14713325 29 18045237173568669707", "15163728 17 17824855362306802316", "15238133 3 16914537641479368649", "15463212 79 18192142922482407268", "15502722 9 18336273331664027415", "1813 80 17618510878373966227", "18222031 100 10665225990300798128", "19784866 34 18273219681211455097", "20197701 30 18412541020592226662", "20567600 347 18410298037814053119", "20602899 9 18127154028717738726", "21033650 10 17843431641576718900", "21120745 212 16760030835760375350", "21421861 104 17983309135401809155", "21524375 3 18040715926105029876", "22393880 68 18342184310422244903", "23366157 5 18116436942478650951", "23419403 2 17316743392876754174", "23559900 14 18052811456090860919", "298252 57 18261393416053001296", "3052486 1 17979053205079899423", "38695281 34 18411412878517426166", "394222 165 18409165481071723530", "404807 78 17900528288876628271", "81228 2 17262701687406644579", "9981440 41 18335139816933085179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50927, 10, -2 }, { 89, 10, -1 }, { 406, 10, -2 }, { 191, 10, -2 }, { 403, 10, -2 }, { 457, 10, -2 }, { 4, 10, -1 }, { -736, 10, -2 }, { -13, 10, -1 }, { -127, 10, -2 }, { -8, 10, -1 }, { -4, 10, -1 }, { -34, 10, -2 }, { -73, 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 { 1064133, 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 { 2881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 27, 3, 22, 19, 32, 28, 23, 38, 17, 26, 20, 4, 36, 21, 24, 33, 35, 16, 31, 37, 25, 6, 12, 13, 9, 8, 29, 15, 5, 34, 11, 30, 7, 10, 14, 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 { "33", "1 -0.57", "10 0.27", "11 -0.14", "12 0.17", "13 0.57", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "3 -0.62", "4 -0.8", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.37", "5 -0.9", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.4", "6 0.35", "8 0.27", "9 0.27" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 10 16 17 hydrophobe", "3 9 14 15 hydrophobe", "6 11 18 19 21 22 23 rings", "6 3 12 20 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }