PC-Compounds ::= { { id { id cid 68972113 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17 }, aid2 { 6, 9, 18, 33, 18, 16, 17, 6, 7, 19, 20, 21, 22, 14, 23, 24, 10, 11, 15, 11, 12, 13, 16, 25, 13, 26, 27, 28, 29, 30, 17, 31, 32, 18 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, 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 }, conformers { { x { { -26702, 10, -4 }, { 56205, 10, -4 }, { 45993, 10, -4 }, { 34538, 10, -4 }, { -48981, 10, -4 }, { -38084, 10, -4 }, { -61446, 10, -4 }, { 9429, 10, -4 }, { -14513, 10, -4 }, { 10573, 10, -4 }, { -3211, 10, -4 }, { -13343, 10, -4 }, { -867, 10, -4 }, { -72141, 10, -4 }, { 20946, 10, -4 }, { 23298, 10, -4 }, { 33062, 10, -4 }, { 45245, 10, -4 }, { -51496, 10, -4 }, { -45079, 10, -4 }, { -35692, 10, -4 }, { -41637, 10, -4 }, { -6551, 10, -3 }, { -58838, 10, -4 }, { -4301, 10, -4 }, { -2184, 10, -3 }, { -115, 10, -4 }, { -75211, 10, -4 }, { -80983, 10, -4 }, { -68493, 10, -4 }, { 20342, 10, -4 }, { 24877, 10, -4 }, { 64366, 10, -4 } }, y { { -3519, 10, -4 }, { -3355, 10, -4 }, { -22985, 10, -4 }, { 10233, 10, -4 }, { -7709, 10, -4 }, { 2738, 10, -4 }, { -1715, 10, -4 }, { -1016, 10, -4 }, { 1815, 10, -4 }, { 12776, 10, -4 }, { -6375, 10, -4 }, { 15433, 10, -4 }, { 20923, 10, -4 }, { -12268, 10, -4 }, { -8964, 10, -4 }, { 17741, 10, -4 }, { -2924, 10, -4 }, { -10828, 10, -4 }, { -12206, 10, -4 }, { -15897, 10, -4 }, { 698, 10, -3 }, { 10696, 10, -4 }, { 6199, 10, -4 }, { 2895, 10, -4 }, { -16996, 10, -4 }, { 22185, 10, -4 }, { 31586, 10, -4 }, { -16883, 10, -4 }, { -7755, 10, -4 }, { -20156, 10, -4 }, { -19618, 10, -4 }, { 28267, 10, -4 }, { -8792, 10, -4 } }, z { { 8332, 10, -4 }, { -4634, 10, -4 }, { 564, 10, -4 }, { -3747, 10, -4 }, { 482, 10, -4 }, { 2428, 10, -4 }, { -5966, 10, -4 }, { 2233, 10, -4 }, { 5447, 10, -4 }, { -477, 10, -4 }, { 5188, 10, -4 }, { 2764, 10, -4 }, { -192, 10, -4 }, { -8288, 10, -4 }, { 1895, 10, -4 }, { -3375, 10, -4 }, { -1103, 10, -4 }, { -1551, 10, -4 }, { 10169, 10, -4 }, { -5696, 10, -4 }, { -7411, 10, -4 }, { 9076, 10, -4 }, { 437, 10, -4 }, { -15564, 10, -4 }, { 7306, 10, -4 }, { 3142, 10, -4 }, { -2204, 10, -4 }, { 1153, 10, -4 }, { -12897, 10, -4 }, { -14945, 10, -4 }, { 3944, 10, -4 }, { -5555, 10, -4 }, { -491, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C6E5100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 492288, 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 { 40696, 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 { "10447042 23 18412822490767464222", "106641 1 17131825487423996898", "10693767 8 18337381665334769939", "11471102 20 18334297599394694232", "11724838 91 9439395836045199593", "11806522 49 18408609132640972848", "12236239 1 18060421326743741625", "12555020 224 18335420184351941763", "12670543 26 18113333086068052445", "12916748 109 7997976790555521363", "13533116 47 18201438099035921552", "13668630 136 18202848760023351463", "13690532 89 18411140220797065035", "13760787 5 18261407653885743081", "13862211 1 18411135805534196746", "14251740 57 17274270409631367622", "14576447 43 18410009918517296842", "14911166 2 18113620092667254299", "15048467 5 11025797600367815111", "15183329 4 18261947467572780469", "15188451 53 15410598342890824237", "15196674 1 18409170978381968000", "15242439 84 17676488363209356947", "15475509 35 14907638756802526820", "17834072 8 17894629266783908951", "18222031 100 18412259532229402555", "19784866 140 18260263023810807659", "19784866 240 18273218599554468183", "200 152 18343301444490869737", "20028762 73 18202844344317507991", "20612939 158 18260271888497089301", "20645477 70 18408323289155105375", "21267235 1 18411708681589289363", "212847 35 11458420254178200351", "21521239 73 18338227263370754599", "21637258 2 17704062998216354527", "22079108 93 15913315897674483682", "221357 26 18260258656108993477", "221490 88 18117569645692649579", "22956985 138 17057828216629176615", "23402539 116 18342738477510637881", "23559900 14 18187929529178565625", "25147074 1 18269574800392562209", "2871803 45 18113899342576624992", "293599 30 8286197249463982539", "29717793 49 18343867714754606925", "3004659 81 18260827107324527451", "3009799 131 18113051640528501657", "3286 77 17846778498867633752", "4047638 21 9079117760916929904", "4340502 62 13902191482289930901", "465052 167 18201722877085257927", "5104073 3 18412832364887092688", "5718773 13 18267583499404987550", "76465 3 18338516331432536490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34784, 10, -2 }, { 1402, 10, -2 }, { 184, 10, -2 }, { 76, 10, -2 }, { 1824, 10, -2 }, { 32, 10, -2 }, { 0, 10, 0 }, { -819, 10, -2 }, { 41, 10, -1 }, { -146, 10, -2 }, { 1, 10, -1 }, { 41, 10, -2 }, { -3, 10, -2 }, { -49, 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 { 739208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 44, 54, 17, 15, 41, 25, 6, 11, 28, 39, 32, 21, 16, 33, 30, 36, 22, 27, 19, 43, 20, 48, 5, 14, 10, 2, 26, 53, 4, 37, 9, 45, 55, 40, 23, 42, 31, 13, 12, 29, 24, 7, 38, 35, 18, 49, 52, 34, 3, 46, 51, 47, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "11 -0.15", "12 -0.15", "13 -0.15", "15 -0.15", "16 0.16", "17 0.4", "18 0.63", "2 -0.65", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.5", "4 -0.62", "6 0.28", "9 0.08" } }, { 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 { 5, 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 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 18 anion", "6 4 8 10 15 16 17 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 18, 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 } } }