PC-Compounds ::= { { id { id cid 15881632 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 9, 19, 25, 4, 6, 10, 5, 9, 7, 8, 7, 11, 26, 14, 15, 12, 13, 27, 16, 28, 20, 21, 16, 31, 17, 29, 18, 30, 32, 19, 33, 19, 34, 22, 35, 23, 36, 24, 37, 24, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 5495, 10, -4 }, { -53338, 10, -4 }, { 23808, 10, -4 }, { 10833, 10, -4 }, { 2372, 10, -4 }, { 23558, 10, -4 }, { 10385, 10, -4 }, { -11947, 10, -4 }, { 7223, 10, -4 }, { 35632, 10, -4 }, { 3608, 10, -3 }, { 5029, 10, -4 }, { 47405, 10, -4 }, { -19142, 10, -4 }, { -18659, 10, -4 }, { 4751, 10, -3 }, { -33051, 10, -4 }, { -32568, 10, -4 }, { -39765, 10, -4 }, { 6711, 10, -4 }, { 143, 10, -3 }, { 4669, 10, -4 }, { -611, 10, -4 }, { 1008, 10, -4 }, { -60066, 10, -4 }, { 6959, 10, -4 }, { 34973, 10, -4 }, { 36306, 10, -4 }, { -1407, 10, -3 }, { -132, 10, -2 }, { 5684, 10, -3 }, { 57146, 10, -4 }, { -38014, 10, -4 }, { -37743, 10, -4 }, { 9584, 10, -4 }, { 95, 10, -4 }, { 5936, 10, -4 }, { -3462, 10, -4 }, { -581, 10, -4 }, { -70784, 10, -4 }, { -57271, 10, -4 }, { -58593, 10, -4 } }, y { { -8735, 10, -4 }, { 1069, 10, -3 }, { 7987, 10, -4 }, { 4124, 10, -4 }, { 13662, 10, -4 }, { 20081, 10, -4 }, { 23732, 10, -4 }, { 12898, 10, -4 }, { -7924, 10, -4 }, { 144, 10, -3 }, { 25865, 10, -4 }, { -20746, 10, -4 }, { 6933, 10, -4 }, { 6557, 10, -4 }, { 18498, 10, -4 }, { 19563, 10, -4 }, { 5816, 10, -4 }, { 17756, 10, -4 }, { 11414, 10, -4 }, { -20824, 10, -4 }, { -31909, 10, -4 }, { -32779, 10, -4 }, { -43865, 10, -4 }, { -443, 10, -2 }, { 4066, 10, -4 }, { 32685, 10, -4 }, { -7945, 10, -4 }, { 35287, 10, -4 }, { 2176, 10, -4 }, { 23474, 10, -4 }, { 2222, 10, -4 }, { 2379, 10, -3 }, { 756, 10, -4 }, { 22134, 10, -4 }, { -1211, 10, -3 }, { -31874, 10, -4 }, { -33124, 10, -4 }, { -52839, 10, -4 }, { -53609, 10, -4 }, { 4421, 10, -4 }, { -6508, 10, -4 }, { 9278, 10, -4 } }, z { { 23518, 10, -4 }, { 2006, 10, -4 }, { 1777, 10, -4 }, { 4269, 10, -4 }, { -967, 10, -4 }, { -51, 10, -2 }, { -6879, 10, -4 }, { -203, 10, -4 }, { 11202, 10, -4 }, { 5238, 10, -4 }, { -8681, 10, -4 }, { 3815, 10, -4 }, { 1841, 10, -4 }, { -1033, 10, -3 }, { 10667, 10, -4 }, { -5357, 10, -4 }, { -9588, 10, -4 }, { 1141, 10, -3 }, { 1282, 10, -4 }, { -9827, 10, -4 }, { 10981, 10, -4 }, { -16716, 10, -4 }, { 4091, 10, -4 }, { -9757, 10, -4 }, { -8691, 10, -4 }, { -11898, 10, -4 }, { 10606, 10, -4 }, { -14052, 10, -4 }, { -18894, 10, -4 }, { 18649, 10, -4 }, { 4313, 10, -4 }, { -7987, 10, -4 }, { -17798, 10, -4 }, { 19903, 10, -4 }, { -15602, 10, -4 }, { 21751, 10, -4 }, { -27498, 10, -4 }, { 9506, 10, -4 }, { -1512, 10, -3 }, { -648, 10, -3 }, { -927, 10, -3 }, { -18211, 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 "00F255A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 878295, 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 { 35623, 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 { "10090160 65 18411415099173741413", "11069576 57 18055611964200115031", "11112662 9 18410011061031248134", "11421498 54 18059581239599132817", "11488393 25 18120370947943707586", "12156800 1 17829080892861714735", "12236239 1 18343582936685022341", "12422481 6 17975450045509634195", "12553582 1 17257941394932601499", "12643181 29 18339378422554668212", "12788726 201 17904755931963599378", "13052359 8 18266461095020333186", "13083527 12 17900243218119929114", "13540713 5 17753604948118892836", "13836976 161 18334293175794741877", "14790565 3 18410012173702571221", "14863182 85 18337681827528679341", "16728300 4 17172904165345790178", "17138139 8 17842247523651442903", "1813 80 17405433204470634867", "18681886 176 18337102470753312280", "20028762 73 18270957951749899054", "20197701 30 18336262430942117072", "20567600 347 18411423881912389359", "20602899 9 18059872678883703498", "20771845 140 17917417701641974595", "20775438 99 15826874805849616183", "21033650 10 17344100474847947424", "21054139 6 18270951436653250151", "21344244 181 18130241414097426334", "21421861 104 18124601881888614553", "22956985 138 17902502697414949490", "23419403 2 17616023950623004658", "23559900 14 17769929083470052261", "23569917 315 18411982455574496694", "25147074 1 17825099566417699828", "3060560 45 18335136471158881476", "3383291 50 18265896857527146594", "38695281 34 18409162203731919565", "4280585 95 17545316380617709126", "4409770 3 18051700132944448335", "6287921 2 17984697818625022235", "6669772 16 18408889521249862478", "81228 2 17540805531190641992", "8272917 22 18337392617859531661" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 833, 10, -2 }, { 491, 10, -2 }, { 139, 10, -2 }, { 616, 10, -2 }, { 788, 10, -2 }, { 25, 10, -2 }, { -85, 10, -1 }, { -142, 10, -2 }, { -128, 10, -2 }, { -87, 10, -2 }, { 19, 10, -2 }, { 58, 10, -2 }, { -83, 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 { 1115366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2649, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.18", "11 -0.11", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.24", "5 -0.05", "6 -0.2", "7 -0.15", "8 0.05", "9 0.57" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 4 5 6 7 rings", "6 12 20 21 22 23 24 rings", "6 3 6 10 11 13 16 rings", "6 8 14 15 17 18 19 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 1 } } }