PC-Compounds ::= { { id { id cid 53677110 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 17, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 16, 8, 14, 14, 19, 44, 18, 19, 15, 18, 38, 9, 10, 11, 26, 27, 28, 29, 30, 31, 32, 33, 34, 13, 14, 15, 16, 17, 19, 35, 36, 37, 20, 21, 22, 23, 39, 24, 40, 25, 41, 25, 42, 43 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -16079, 10, -4 }, { -102, 10, -4 }, { -18461, 10, -4 }, { -40473, 10, -4 }, { 10696, 10, -4 }, { -54961, 10, -4 }, { 5758, 10, -4 }, { 5382, 10, -4 }, { -4406, 10, -4 }, { 18681, 10, -4 }, { 7546, 10, -4 }, { -16686, 10, -4 }, { -30278, 10, -4 }, { -12093, 10, -4 }, { -7922, 10, -4 }, { -31384, 10, -4 }, { -41884, 10, -4 }, { 14284, 10, -4 }, { -4313, 10, -3 }, { 28885, 10, -4 }, { 37866, 10, -4 }, { 33604, 10, -4 }, { 51567, 10, -4 }, { 47304, 10, -4 }, { 56286, 10, -4 }, { 52, 10, -3 }, { -8109, 10, -4 }, { -13149, 10, -4 }, { 23518, 10, -4 }, { 17225, 10, -4 }, { 25565, 10, -4 }, { 14029, 10, -4 }, { -1592, 10, -4 }, { 12349, 10, -4 }, { -45542, 10, -4 }, { -50124, 10, -4 }, { -39402, 10, -4 }, { 10108, 10, -4 }, { 34389, 10, -4 }, { 26999, 10, -4 }, { 58561, 10, -4 }, { 50988, 10, -4 }, { 66954, 10, -4 }, { -48719, 10, -4 } }, y { { 20428, 10, -4 }, { -20853, 10, -4 }, { -27954, 10, -4 }, { 34277, 10, -4 }, { 28897, 10, -4 }, { 16808, 10, -4 }, { 5868, 10, -4 }, { -34033, 10, -4 }, { -43568, 10, -4 }, { -33696, 10, -4 }, { -3799, 10, -3 }, { -5182, 10, -4 }, { -926, 10, -4 }, { -19259, 10, -4 }, { 5419, 10, -4 }, { 12764, 10, -4 }, { -10168, 10, -4 }, { 17184, 10, -4 }, { 20859, 10, -4 }, { 14432, 10, -4 }, { 23376, 10, -4 }, { 2912, 10, -4 }, { 20798, 10, -4 }, { 332, 10, -4 }, { 9276, 10, -4 }, { -53083, 10, -4 }, { -39314, 10, -4 }, { -46175, 10, -4 }, { -43516, 10, -4 }, { -30359, 10, -4 }, { -26528, 10, -4 }, { -46809, 10, -4 }, { -40615, 10, -4 }, { -29866, 10, -4 }, { -10994, 10, -4 }, { -6798, 10, -4 }, { -20197, 10, -4 }, { -3306, 10, -4 }, { 32384, 10, -4 }, { -4145, 10, -4 }, { 27757, 10, -4 }, { -8602, 10, -4 }, { 7275, 10, -4 }, { 39572, 10, -4 } }, z { { -636, 10, -4 }, { -3791, 10, -4 }, { 8144, 10, -4 }, { -1829, 10, -4 }, { -475, 10, -4 }, { -596, 10, -4 }, { 591, 10, -4 }, { -3419, 10, -4 }, { -10256, 10, -4 }, { -10919, 10, -4 }, { 1118, 10, -3 }, { 1302, 10, -4 }, { 897, 10, -4 }, { 24, 10, -2 }, { 55, 10, -3 }, { -147, 10, -4 }, { 1529, 10, -4 }, { 95, 10, -4 }, { -832, 10, -4 }, { 572, 10, -4 }, { -5252, 10, -4 }, { 686, 10, -3 }, { -4788, 10, -4 }, { 7323, 10, -4 }, { 1498, 10, -4 }, { -12589, 10, -4 }, { -19656, 10, -4 }, { -4238, 10, -4 }, { -11094, 10, -4 }, { -21258, 10, -4 }, { -6301, 10, -4 }, { 11838, 10, -4 }, { 1657, 10, -3 }, { 1676, 10, -3 }, { 11814, 10, -4 }, { -483, 10, -3 }, { -2057, 10, -4 }, { 825, 10, -4 }, { -10241, 10, -4 }, { 11808, 10, -4 }, { -9329, 10, -4 }, { 12281, 10, -4 }, { 1872, 10, -4 }, { -2279, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03330C3600000001" }, { 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 { 762359, 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 { 45729, 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 { "10050765 1 18122062002061483493", "10411042 1 17545884192484808451", "10616163 171 18265336299468731266", "10940486 97 18191590967967862252", "1100329 8 16899619312362138369", "11014199 57 17328586632109483602", "11370993 70 18412261744464626764", "11578080 2 16735501963809895983", "12107183 9 18117267065557960944", "12173636 292 18267016335412733724", "12553582 1 17112694246476696362", "12788726 201 17976248355428740314", "13004483 165 17477194398452128230", "13140716 1 18048037376808812203", "13402501 40 18341053991711894718", "13540713 4 17971766476284363713", "138480 1 17690561888337662806", "14117953 113 18194674866207559486", "14251757 5 18195538210379232188", "14466204 15 18411978031488922945", "14790565 3 18409732858952154360", "15006816 218 18339924805616649422", "15042514 8 17977389661483526179", "15230672 131 18408329878938009622", "15403338 16 17025980841182718954", "15664445 248 17480306669341469815", "15927050 60 18412546487980560935", "16719943 64 18410011061479569200", "16752209 62 18268981162865564714", "167882 2 18266459806487985335", "17093844 170 18340772538283444764", "17859628 97 18408318874297789074", "17913733 40 18270699588445480193", "18785283 64 18120656829640792385", "19591789 44 18410571816203535738", "20028762 73 18057604476664398439", "20554085 129 17986932129395150016", "20642791 35 18052825736551087287", "21033648 29 18129649919849579568", "21478907 32 17691683815321025231", "23366157 5 18044660793531653275", "23419403 2 17391338616168848551", "23559900 14 18124876759410436470", "23728640 28 18267303325370233890", "3084891 72 18413670201490567408", "3091708 16 9192689615305441715", "3298306 158 18341615893170614726", "338550 245 18408325493037616630", "3411729 13 18263925436850213801", "350125 39 18338237184433705841", "38695281 34 18412542080905933735", "4017518 198 18202566164556328470", "4214541 1 18335701684565836048", "508706 21 18127703823308055110", "5104073 3 18334855056291231800", "5265222 85 18265908019793298892", "532947 4 18268714909062982087", "5385378 56 18269282257606649457", "559249 180 18335415773293603552", "59755656 215 18265332807085657813", "6138700 20 18339362938464842438", "7364860 26 18196652891572645007", "9953998 17 18197189595972893408", "9981440 41 18409450288905892251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48401, 10, -2 }, { 999, 10, -2 }, { 543, 10, -2 }, { 85, 10, -2 }, { 463, 10, -2 }, { 566, 10, -2 }, { 0, 10, 0 }, { -976, 10, -2 }, { -25, 10, -2 }, { -141, 10, -2 }, { 92, 10, -2 }, { 33, 10, -2 }, { 6, 10, -1 }, { 4, 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 { 1020726, 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 { 2734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 26, 18, 10, 24, 22, 12, 23, 20, 13, 28, 14, 19, 4, 7, 3, 9, 6, 21, 15, 5, 17, 8, 25, 2, 27, 11 } } } } }, 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 { "29", "1 -0.08", "12 -0.09", "13 -0.18", "14 0.81", "15 0.1", "16 -0.05", "17 0.18", "18 0.54", "19 0.81", "2 -0.43", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "38 0.37", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.57", "6 -0.57", "7 -0.49", "8 0.28" } }, { 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 { 7, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 4 6 19 anion", "4 8 9 10 11 hydrophobe", "5 1 12 13 15 16 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 14 } } }