PC-Compounds ::= { { id { id cid 2900569 }, 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 { cl, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 24, 26, 27, 27, 27 }, aid2 { 25, 9, 12, 20, 7, 7, 13, 14, 37, 15, 20, 21, 41, 10, 13, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 16, 17, 19, 38, 18, 39, 19, 20, 40, 22, 23, 25, 42, 26, 43, 25, 26, 27, 44, 45, 46, 47 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 13, below 28, 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 }, conformers { { x { { -6942, 10, -3 }, { 63118, 10, -4 }, { -23118, 10, -4 }, { 20725, 10, -4 }, { 38148, 10, -4 }, { 36389, 10, -4 }, { 25836, 10, -4 }, { -27424, 10, -4 }, { 5744, 10, -3 }, { 64271, 10, -4 }, { 78102, 10, -4 }, { 7514, 10, -3 }, { 42382, 10, -4 }, { 2277, 10, -3 }, { 17366, 10, -4 }, { 1402, 10, -3 }, { 3664, 10, -4 }, { -486, 10, -3 }, { 317, 10, -4 }, { -1915, 10, -3 }, { -41547, 10, -4 }, { -47824, 10, -4 }, { -48751, 10, -4 }, { -69148, 10, -4 }, { -6173, 10, -3 }, { -62657, 10, -4 }, { -84059, 10, -4 }, { 60009, 10, -4 }, { 64203, 10, -4 }, { 59539, 10, -4 }, { 83691, 10, -4 }, { 8391, 10, -3 }, { 83238, 10, -4 }, { 73246, 10, -4 }, { 40138, 10, -4 }, { 38277, 10, -4 }, { 42576, 10, -4 }, { 17589, 10, -4 }, { -573, 10, -4 }, { -5858, 10, -4 }, { -23081, 10, -4 }, { -41995, 10, -4 }, { -44483, 10, -4 }, { -68284, 10, -4 }, { -8823, 10, -3 }, { -88445, 10, -4 }, { -87257, 10, -4 } }, y { { -29807, 10, -4 }, { -4364, 10, -4 }, { 19848, 10, -4 }, { 37988, 10, -4 }, { 24649, 10, -4 }, { 31, 10, -4 }, { 26565, 10, -4 }, { -1821, 10, -4 }, { -12263, 10, -4 }, { -2581, 10, -3 }, { -21966, 10, -4 }, { -10786, 10, -4 }, { -12988, 10, -4 }, { 2422, 10, -4 }, { 15384, 10, -4 }, { -8324, 10, -4 }, { 17521, 10, -4 }, { 6734, 10, -4 }, { -6189, 10, -4 }, { 8944, 10, -4 }, { -2671, 10, -4 }, { -14351, 10, -4 }, { 8202, 10, -4 }, { -4323, 10, -4 }, { -15183, 10, -4 }, { 7369, 10, -4 }, { -4809, 10, -4 }, { -7251, 10, -4 }, { -31103, 10, -4 }, { -3224, 10, -3 }, { -30207, 10, -4 }, { -18104, 10, -4 }, { -346, 10, -3 }, { -14706, 10, -4 }, { -17405, 10, -4 }, { -19521, 10, -4 }, { 7853, 10, -4 }, { -18555, 10, -4 }, { 27514, 10, -4 }, { -14845, 10, -4 }, { -10131, 10, -4 }, { -22789, 10, -4 }, { 17572, 10, -4 }, { 15926, 10, -4 }, { 456, 10, -3 }, { -6451, 10, -4 }, { -12789, 10, -4 } }, z { { 807, 10, -3 }, { -6699, 10, -4 }, { -7437, 10, -4 }, { 5493, 10, -4 }, { 615, 10, -3 }, { 3022, 10, -4 }, { 48, 10, -2 }, { 467, 10, -4 }, { 3886, 10, -4 }, { 3189, 10, -4 }, { -1434, 10, -4 }, { -11204, 10, -4 }, { 2256, 10, -4 }, { 1563, 10, -4 }, { 2401, 10, -4 }, { -821, 10, -4 }, { 903, 10, -4 }, { -1456, 10, -4 }, { -2317, 10, -4 }, { -302, 10, -3 }, { -222, 10, -4 }, { 3756, 10, -4 }, { -4859, 10, -4 }, { -1573, 10, -4 }, { 3076, 10, -4 }, { -5539, 10, -4 }, { -2451, 10, -4 }, { 13308, 10, -4 }, { 12758, 10, -4 }, { -4331, 10, -4 }, { -5943, 10, -4 }, { 7026, 10, -4 }, { -11783, 10, -4 }, { -21253, 10, -4 }, { -7536, 10, -4 }, { 10048, 10, -4 }, { 4673, 10, -4 }, { -1645, 10, -4 }, { 1603, 10, -4 }, { -4525, 10, -4 }, { 4387, 10, -4 }, { 7369, 10, -4 }, { -8104, 10, -4 }, { -9184, 10, -4 }, { -6308, 10, -4 }, { 7448, 10, -4 }, { -9233, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002C425900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 958383, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55903, 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 { "10 15 11527941266185110174", "10050765 1 18196932399090811550", "10299344 5 18186804651437262735", "10411042 1 18340486673761006416", "11135609 99 18411702123085051679", "11315181 36 18408608050651943307", "11524674 6 17275099531513837727", "117089 54 18055642707608577294", "12166972 35 18187088334850044868", "12516196 113 18412824660459249434", "12592606 108 18341891905345089783", "12616971 3 17774716563076471517", "13248334 5 18267302226334080816", "13540713 4 18264750156186477460", "13673619 4 18334295353105836061", "13685833 64 18413107247489604786", "13690498 29 18260542290657532765", "13782708 43 18260261949562652718", "14178184 131 18272369836655906439", "14955137 171 18202278104851011088", "15183329 4 18113336379854664939", "15849732 13 18060416907106460270", "15927050 60 17910390920898026756", "16728433 281 16590252110479604741", "16991971 28 18272097076240620534", "18335252 98 18413388714636302378", "20028762 73 18202001027589060990", "20281389 69 11455885858554859906", "20554085 129 11891337595298003580", "21033650 10 16588300532890188733", "21049683 271 18408609180313576404", "21130935 74 18268149941435125203", "21150785 3 16298107579362906630", "21267235 1 18412263917364676676", "21315763 28 18342173384980218701", "21781055 127 16343164483626741523", "23522609 53 18120407347728835556", "23559900 14 18113619027336289425", "246663 6 18202848729916421062", "24771750 20 18192158299146407380", "249999 5 18199462346088960864", "2838139 119 9294992553614827115", "3004659 81 18113052740040045128", "3178227 256 18343587347457874446", "335352 9 18411418414535183159", "4073 2 17969222399181311195", "4107672 100 17531523175452078437", "439807 62 18333452019434838326", "465052 167 18343022194602559238", "484989 97 18261682561672965474", "54583773 228 18260839237156054332", "5758199 1 10665231440492646199", "636775 8 18340495465859923958", "8863177 126 18335984271764723939", "9962374 69 18059846307536820511" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5191, 10, -1 }, { 2446, 10, -2 }, { 305, 10, -2 }, { 79, 10, -2 }, { 238, 10, -2 }, { 122, 10, -2 }, { 5, 10, -2 }, { -1978, 10, -2 }, { 223, 10, -2 }, { -215, 10, -2 }, { -79, 10, -2 }, { -22, 10, -2 }, { -3, 10, -2 }, { 171, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1104174, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2908, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 90, 111, 107, 133, 127, 98, 139, 65, 87, 92, 13, 140, 30, 131, 68, 8, 109, 101, 96, 145, 28, 106, 124, 4, 79, 129, 61, 84, 54, 103, 40, 74, 71, 22, 16, 86, 143, 9, 21, 19, 77, 76, 122, 56, 7, 108, 95, 146, 116, 144, 5, 70, 47, 120, 69, 118, 134, 137, 17, 85, 37, 2, 147, 51, 125, 11, 52, 20, 119, 93, 115, 100, 89, 53, 138, 152, 58, 63, 136, 94, 110, 132, 27, 33, 135, 49, 91, 151, 75, 102, 25, 55, 121, 29, 60, 42, 24, 112, 41, 105, 123, 128, 148, 149, 15, 31, 48, 32, 141, 150, 104, 78, 34, 114, 6, 117, 18, 50, 67, 38, 126, 82, 46, 12, 97, 45, 43, 35, 113, 73, 44, 88, 14, 26, 23, 36, 10, 62, 80, 3, 130, 72, 142, 39, 64, 59, 57, 83, 99, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "12 0.28", "13 0.37", "14 0.1", "15 0.13", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.56", "20 0.54", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.18", "26 -0.15", "27 0.14", "3 -0.57", "37 0.4", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.52", "6 -0.87", "7 0.91", "8 -0.55", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 8 donor", "5 2 9 10 11 12 rings", "6 14 15 16 17 18 19 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 27, 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 5 } } }