PC-Compounds ::= { { id { id cid 5961523 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26 }, aid2 { 18, 20, 24, 49, 24, 18, 21, 6, 7, 8, 9, 10, 11, 27, 28, 29, 30, 31, 32, 33, 34, 35, 13, 36, 14, 37, 13, 14, 16, 38, 39, 16, 17, 18, 40, 19, 41, 42, 24, 43, 44, 21, 22, 23, 25, 45, 26, 46, 26, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 17, lbottom 18, right 16, rtop 12, rbottom 40, parity same, type planar } }, 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 }, conformers { { x { { 32091, 10, -4 }, { 3218, 10, -4 }, { -7055, 10, -4 }, { 27772, 10, -4 }, { -57973, 10, -4 }, { -43075, 10, -4 }, { -63099, 10, -4 }, { -64251, 10, -4 }, { -64583, 10, -4 }, { -36192, 10, -4 }, { -36025, 10, -4 }, { -15364, 10, -4 }, { -22258, 10, -4 }, { -22091, 10, -4 }, { 7997, 10, -4 }, { -677, 10, -4 }, { 2338, 10, -4 }, { 22179, 10, -4 }, { 6029, 10, -4 }, { 45779, 10, -4 }, { 41474, 10, -4 }, { 59349, 10, -4 }, { 51111, 10, -4 }, { -15, 10, -4 }, { 68681, 10, -4 }, { 64638, 10, -4 }, { -74037, 10, -4 }, { -60157, 10, -4 }, { -59043, 10, -4 }, { -61341, 10, -4 }, { -75203, 10, -4 }, { -61036, 10, -4 }, { -75514, 10, -4 }, { -61367, 10, -4 }, { -62176, 10, -4 }, { -41428, 10, -4 }, { -40864, 10, -4 }, { -17009, 10, -4 }, { -16704, 10, -4 }, { 3075, 10, -4 }, { 581, 10, -3 }, { -8569, 10, -4 }, { 2263, 10, -4 }, { 16869, 10, -4 }, { 62578, 10, -4 }, { 48063, 10, -4 }, { 79236, 10, -4 }, { 7204, 10, -3 }, { -757, 10, -4 } }, y { { 6526, 10, -4 }, { 47062, 10, -4 }, { 39682, 10, -4 }, { -11627, 10, -4 }, { -7677, 10, -4 }, { -8363, 10, -4 }, { 2929, 10, -4 }, { -21413, 10, -4 }, { -3828, 10, -4 }, { -1172, 10, -3 }, { -565, 10, -3 }, { -9647, 10, -4 }, { -12367, 10, -4 }, { -6297, 10, -4 }, { -249, 10, -4 }, { -10318, 10, -4 }, { 13578, 10, -4 }, { -2785, 10, -4 }, { 24037, 10, -4 }, { -1926, 10, -4 }, { -11282, 10, -4 }, { -388, 10, -4 }, { -19374, 10, -4 }, { 37512, 10, -4 }, { -8519, 10, -4 }, { -17895, 10, -4 }, { 3646, 10, -4 }, { 471, 10, -4 }, { 12848, 10, -4 }, { -24509, 10, -4 }, { -21, 10, -1 }, { -29281, 10, -4 }, { -3535, 10, -4 }, { 6098, 10, -4 }, { -11118, 10, -4 }, { -13877, 10, -4 }, { -299, 10, -3 }, { -14991, 10, -4 }, { -4155, 10, -4 }, { -20291, 10, -4 }, { 16835, 10, -4 }, { 13485, 10, -4 }, { 20918, 10, -4 }, { 25367, 10, -4 }, { 6912, 10, -4 }, { -2673, 10, -3 }, { -749, 10, -3 }, { -24132, 10, -4 }, { 55742, 10, -4 } }, z { { 11869, 10, -4 }, { -11066, 10, -4 }, { 7776, 10, -4 }, { -5936, 10, -4 }, { -19, 10, -4 }, { -9, 10, -3 }, { 10212, 10, -4 }, { 3903, 10, -4 }, { -1367, 10, -3 }, { 11568, 10, -4 }, { -11815, 10, -4 }, { -226, 10, -4 }, { 115, 10, -2 }, { -11883, 10, -4 }, { 225, 10, -3 }, { -295, 10, -4 }, { 5332, 10, -4 }, { 1716, 10, -4 }, { -5187, 10, -4 }, { 5664, 10, -4 }, { -3791, 10, -4 }, { 8928, 10, -4 }, { -10192, 10, -4 }, { -2008, 10, -4 }, { 2448, 10, -4 }, { -699, 10, -3 }, { 10069, 10, -4 }, { 20474, 10, -4 }, { 7895, 10, -4 }, { 14001, 10, -4 }, { 368, 10, -3 }, { -3023, 10, -4 }, { -1282, 10, -3 }, { -17033, 10, -4 }, { -21495, 10, -4 }, { 20837, 10, -4 }, { -21147, 10, -4 }, { 20648, 10, -4 }, { -21078, 10, -4 }, { -2569, 10, -4 }, { 15227, 10, -4 }, { 635, 10, -3 }, { -14998, 10, -4 }, { -5855, 10, -4 }, { 16287, 10, -4 }, { -17581, 10, -4 }, { 4829, 10, -4 }, { -11928, 10, -4 }, { -8815, 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 "005AF73300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759272, 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 { 40728, 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 { "102385 1 17689715264215756062", "10688039 33 18410011018598714724", "10815517 723 18268721519625033505", "10940486 97 17987512791651301143", "11524674 6 9007052478834957077", "11646440 116 18335708242758870643", "12166972 35 18202002183403904777", "12236239 1 17131832071050107983", "12516196 113 18409448102551442034", "12788726 201 18114737123398078792", "13383665 225 18266764432341177156", "13533116 47 16630529510137693486", "13590594 115 18408890629219861305", "13673619 4 17822294617506889487", "13685833 64 18343585152745540426", "14028597 1 17677328299355482912", "14251764 18 17060337439866178062", "14840074 17 17988924479103915214", "14955137 171 18339082691373751883", "15021287 119 18342736369146017079", "15081414 286 18338791342193985288", "15131766 46 15911329188048836104", "15183329 4 16587740936652123307", "15198563 99 18263925449630374940", "15276724 80 18411985750051432492", "15419008 47 18113891668024364821", "15849732 13 18060418027998128319", "16087824 20 18193840341568363597", "17492 89 18051131699088397383", "17980427 23 17632028493833231865", "18006028 8 18409448089771820886", "1813 80 18200610149726859724", "18365409 1 18047751499512645269", "19141452 34 17917706937519230942", "20238998 120 18413387635729644984", "21033648 29 17846201259979726219", "21049683 118 8645916673716829644", "21236236 1 18271808956284935977", "21267235 1 18413394236893372946", "21285901 2 18201163161447912950", "21304303 172 18271531901167598849", "21365058 113 18260271884218070157", "21641784 216 18263380139587374204", "21792961 116 17968649424400044438", "23175994 123 18335140916518370549", "23559900 14 18339357599857274259", "23569943 247 18196653999585836243", "23845131 108 17405715778680120081", "24771750 20 17611479918411322212", "249057 3 18341045299030455559", "283562 15 18336547093211680058", "3004659 81 17967254208895758926", "3103668 31 18116429250715002989", "314173 85 18410579478789240778", "340366 18 18270960271032232663", "34797466 226 17603595127729564214", "4144715 1 18190465046622365835", "437815 12 18335138709089816365", "469060 322 18263093131927830040", "513202 73 18197223550908402014", "5969126 39 18341327799834125028", "59755656 215 18334293137098299210", "9971528 1 18342734165157686137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5222, 10, -1 }, { 1741, 10, -2 }, { 341, 10, -2 }, { 121, 10, -2 }, { 6, 10, -1 }, { 671, 10, -2 }, { 5, 10, -2 }, { -1268, 10, -2 }, { 0, 10, 0 }, { -43, 10, -2 }, { 75, 10, -2 }, { 55, 10, -2 }, { -1, 10, -2 }, { 93, 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 { 1109887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2944, 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, 20, 9, 12, 21, 17, 22, 14, 10, 8, 3, 18, 15, 16, 19, 13, 11, 6, 5, 2, 7, 4 } } } } }, 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 -0.08", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.09", "16 -0.18", "17 0.14", "18 0.33", "19 0.06", "2 -0.65", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 0.66", "25 -0.15", "26 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 0.14", "6 -0.14" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 24 anion", "4 5 7 8 9 hydrophobe", "5 1 4 18 20 21 rings", "6 20 21 22 23 25 26 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }