PC-Compounds ::= { { id { id cid 5805343 }, 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 }, 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, 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, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25 }, aid2 { 15, 19, 23, 46, 23, 15, 20, 6, 13, 14, 26, 11, 12, 8, 10, 15, 18, 27, 28, 10, 16, 17, 29, 16, 30, 17, 31, 32, 33, 34, 35, 36, 37, 38, 39, 23, 40, 41, 20, 21, 22, 24, 42, 25, 43, 25, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 15, right 10, rtop 9, rbottom 29, 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 }, conformers { { x { { 29648, 10, -4 }, { -702, 10, -4 }, { -10352, 10, -4 }, { 25344, 10, -4 }, { -60308, 10, -4 }, { -45404, 10, -4 }, { 5503, 10, -4 }, { -406, 10, -4 }, { -17681, 10, -4 }, { -2988, 10, -4 }, { -38169, 10, -4 }, { -38698, 10, -4 }, { -66704, 10, -4 }, { -65974, 10, -4 }, { 19725, 10, -4 }, { -24229, 10, -4 }, { -24759, 10, -4 }, { 2788, 10, -4 }, { 43382, 10, -4 }, { 39079, 10, -4 }, { 56984, 10, -4 }, { 48754, 10, -4 }, { -3495, 10, -4 }, { 66351, 10, -4 }, { 62312, 10, -4 }, { -63622, 10, -4 }, { 3219, 10, -4 }, { -11281, 10, -4 }, { 944, 10, -4 }, { -43234, 10, -4 }, { -44131, 10, -4 }, { -64598, 10, -4 }, { -77585, 10, -4 }, { -62942, 10, -4 }, { -61683, 10, -4 }, { -76847, 10, -4 }, { -63842, 10, -4 }, { -18706, 10, -4 }, { -19649, 10, -4 }, { -1132, 10, -4 }, { 13576, 10, -4 }, { 6021, 10, -3 }, { 45708, 10, -4 }, { 76931, 10, -4 }, { 69741, 10, -4 }, { -4827, 10, -4 } }, y { { 7092, 10, -4 }, { 46349, 10, -4 }, { 39232, 10, -4 }, { -11606, 10, -4 }, { -9492, 10, -4 }, { -9839, 10, -4 }, { -474, 10, -4 }, { 13295, 10, -4 }, { -10469, 10, -4 }, { -10803, 10, -4 }, { -12721, 10, -4 }, { -7274, 10, -4 }, { -20143, 10, -4 }, { 4411, 10, -4 }, { -2697, 10, -4 }, { -13037, 10, -4 }, { -7591, 10, -4 }, { 23556, 10, -4 }, { -1207, 10, -4 }, { -10899, 10, -4 }, { 721, 10, -4 }, { -18934, 10, -4 }, { 36968, 10, -4 }, { -7365, 10, -4 }, { -17071, 10, -4 }, { -11752, 10, -4 }, { 16889, 10, -4 }, { 12978, 10, -4 }, { -20743, 10, -4 }, { -14741, 10, -4 }, { -5004, 10, -4 }, { -1828, 10, -3 }, { -20241, 10, -4 }, { -30134, 10, -4 }, { 12089, 10, -4 }, { 456, 10, -3 }, { 7251, 10, -4 }, { -15293, 10, -4 }, { -5569, 10, -4 }, { 20095, 10, -4 }, { 25117, 10, -4 }, { 8279, 10, -4 }, { -26546, 10, -4 }, { -6036, 10, -4 }, { -23266, 10, -4 }, { 54993, 10, -4 } }, z { { 1153, 10, -3 }, { -11749, 10, -4 }, { 7519, 10, -4 }, { -5707, 10, -4 }, { 2174, 10, -4 }, { 1756, 10, -4 }, { 2658, 10, -4 }, { 5519, 10, -4 }, { 988, 10, -4 }, { 581, 10, -4 }, { 13329, 10, -4 }, { -10203, 10, -4 }, { -6933, 10, -4 }, { -1272, 10, -4 }, { 1848, 10, -4 }, { 12943, 10, -4 }, { -1059, 10, -3 }, { -535, 10, -3 }, { 5222, 10, -4 }, { -3891, 10, -4 }, { 8128, 10, -4 }, { -10307, 10, -4 }, { -2374, 10, -4 }, { 164, 10, -3 }, { -7461, 10, -4 }, { 12402, 10, -4 }, { 15241, 10, -4 }, { 6802, 10, -4 }, { -1526, 10, -4 }, { 2273, 10, -3 }, { -19335, 10, -4 }, { -1752, 10, -3 }, { -5666, 10, -4 }, { -4471, 10, -4 }, { 5262, 10, -4 }, { 55, 10, -4 }, { -11634, 10, -4 }, { 22028, 10, -4 }, { -19967, 10, -4 }, { -14985, 10, -4 }, { -6313, 10, -4 }, { 15222, 10, -4 }, { -17434, 10, -4 }, { 3747, 10, -4 }, { -1241, 10, -3 }, { -9626, 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 "0058951F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63102, 10, -3 } }, { 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 { "10366900 7 17458335373845059035", "10688039 33 18409730647328359404", "10940486 97 17986669474928272055", "11578080 2 14780701359236254156", "11646440 116 18335147500587483579", "12107183 9 15980636632343234458", "12166972 35 18129943498570838659", "12236239 1 17346882260503238419", "12516196 113 18409728482232364431", "12788726 201 18115019702112760800", "13383665 225 18265918903525328900", "13533116 47 15769781221668450870", "13540713 4 17985821537674538738", "13583140 156 14620507853418104226", "13590594 115 18408327683677412865", "13673619 4 18059579066603655994", "13685833 64 18272934937822874987", "14294032 229 18046916969907412220", "14347332 77 18265048034154487706", "14508225 48 18409167697016605884", "14556957 393 18042427788764167716", "14840074 17 18060421335080709558", "14955137 171 18338519750121080427", "15021287 119 18342457093292795135", "15081414 286 18338509875675327441", "15131766 46 16126376070113514880", "15183329 4 16660361480696207143", "15198563 99 18263082132643510836", "15849732 13 18060418032419702727", "16087824 20 18193276296451003429", "17357779 13 18341037563018719796", "17980427 23 17560817523827773833", "18006028 8 18408603673278707646", "1813 80 18200328683229294388", "18365409 1 18119526532089509517", "18681886 176 18270391806778834883", "19141452 34 17917425466721468990", "19301676 85 16396914861134231374", "20238998 120 18413669114737591840", "21033648 29 17917415541542113107", "21049683 118 8645918876824036436", "21236236 1 18271528585251970465", "21285901 2 18272940384199700206", "21304303 172 18271250430649359809", "21365058 113 18187932823925150469", "21641784 216 18262818297682748260", "23175994 123 18334860549759305811", "23557571 272 18336263457993026452", "23559900 14 18267298923582682659", "23569943 247 18268430131595278507", "23845131 108 17478055951685957121", "266924 87 18191584147026629794", "283562 15 18336266726209983218", "3004659 81 17967534588544961350", "3103668 31 18188767224623724941", "314173 85 18410299107497831946", "4073 2 18269834375415588882", "4340502 62 13758080696872090478", "437815 12 18335419088965950109", "5104073 3 18129093421828132106", "513202 73 18268719298741546398", "5758199 1 8646773309302247767", "5969126 39 18340484482942199924", "59755656 215 18334013869671514266", "6004065 56 18339640169533894755", "9971528 1 18341890848450383889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50162, 10, -2 }, { 1634, 10, -2 }, { 348, 10, -2 }, { 114, 10, -2 }, { 154, 10, -2 }, { 672, 10, -2 }, { -7, 10, -2 }, { -1212, 10, -2 }, { 114, 10, -2 }, { 64, 10, -2 }, { 97, 10, -2 }, { 1, 10, -1 }, { -4, 10, -2 }, { 85, 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 { 1065748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 281, 10, 0 } } } } }, 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, 19, 4, 16, 24, 20, 8, 21, 18, 3, 12, 10, 25, 23, 17, 7, 9, 22, 2, 26, 6, 5, 15, 11, 13, 14 } } } } }, 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 -0.18", "11 -0.15", "12 -0.15", "15 0.33", "16 -0.15", "17 -0.15", "18 0.06", "19 0.04", "2 -0.65", "20 0.23", "21 -0.15", "22 -0.15", "23 0.66", "24 -0.15", "25 -0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.5", "5 0.14", "6 -0.14", "7 -0.09", "8 0.14", "9 0.03" } }, { 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 23 anion", "3 5 13 14 hydrophobe", "5 1 4 15 19 20 rings", "6 19 20 21 22 24 25 rings", "6 6 9 11 12 16 17 rings" } } }, count { heavy-atom 25, 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 } } }