PC-Compounds ::= { { id { id cid 60191169 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 13, 43, 14, 18, 27, 31, 8, 10, 14, 11, 15, 18, 18, 23, 46, 9, 11, 32, 10, 12, 33, 13, 34, 35, 36, 16, 17, 37, 38, 15, 39, 40, 19, 41, 20, 42, 21, 44, 21, 45, 22, 26, 47, 24, 25, 27, 48, 28, 49, 29, 50, 30, 30, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 9, below 34, parity counterclockwise, type tetrahedral }, planar { left 22, ltop 21, lbottom 47, right 26, rtop 50, rbottom 29, parity opposite, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 22496, 10, -4 }, { -3093, 10, -4 }, { -19976, 10, -4 }, { -81264, 10, -4 }, { 8944, 10, -4 }, { -1259, 10, -3 }, { -34742, 10, -4 }, { 10825, 10, -4 }, { 24918, 10, -4 }, { 22998, 10, -4 }, { 404, 10, -4 }, { 37086, 10, -4 }, { 28862, 10, -4 }, { -2489, 10, -4 }, { -14954, 10, -4 }, { 49978, 10, -4 }, { 35186, 10, -4 }, { -22372, 10, -4 }, { 60971, 10, -4 }, { 46179, 10, -4 }, { 59072, 10, -4 }, { 70542, 10, -4 }, { -46449, 10, -4 }, { -58235, 10, -4 }, { -46185, 10, -4 }, { 70725, 10, -4 }, { -69757, 10, -4 }, { -57708, 10, -4 }, { 82791, 10, -4 }, { -69494, 10, -4 }, { -92668, 10, -4 }, { 10336, 10, -4 }, { 24795, 10, -4 }, { 25195, 10, -4 }, { 1121, 10, -4 }, { 1299, 10, -4 }, { 39586, 10, -4 }, { 27373, 10, -4 }, { -20857, 10, -4 }, { -20598, 10, -4 }, { 51548, 10, -4 }, { 25302, 10, -4 }, { 26547, 10, -4 }, { 70945, 10, -4 }, { 44212, 10, -4 }, { -36059, 10, -4 }, { 79731, 10, -4 }, { -58518, 10, -4 }, { -37477, 10, -4 }, { 61899, 10, -4 }, { -57498, 10, -4 }, { 80694, 10, -4 }, { 91468, 10, -4 }, { 85416, 10, -4 }, { -78067, 10, -4 }, { -100912, 10, -4 }, { -91025, 10, -4 }, { -95782, 10, -4 } }, y { { 35711, 10, -4 }, { 41572, 10, -4 }, { -14093, 10, -4 }, { -2287, 10, -4 }, { 2215, 10, -3 }, { 7581, 10, -4 }, { 1458, 10, -4 }, { 8305, 10, -4 }, { 12705, 10, -4 }, { 25468, 10, -4 }, { 4739, 10, -4 }, { 359, 10, -3 }, { 25539, 10, -4 }, { 29558, 10, -4 }, { 21405, 10, -4 }, { 8195, 10, -4 }, { -9242, 10, -4 }, { -2673, 10, -4 }, { -33, 10, -4 }, { -17469, 10, -4 }, { -12865, 10, -4 }, { -21435, 10, -4 }, { -6361, 10, -4 }, { -404, 10, -4 }, { -20009, 10, -4 }, { -32173, 10, -4 }, { -8095, 10, -4 }, { -27699, 10, -4 }, { -40653, 10, -4 }, { -21744, 10, -4 }, { -10743, 10, -4 }, { 1931, 10, -4 }, { 15325, 10, -4 }, { 34676, 10, -4 }, { 10884, 10, -4 }, { -5751, 10, -4 }, { 27705, 10, -4 }, { 16032, 10, -4 }, { 21207, 10, -4 }, { 26552, 10, -4 }, { 18176, 10, -4 }, { -13238, 10, -4 }, { 35595, 10, -4 }, { 3735, 10, -4 }, { -27462, 10, -4 }, { 11257, 10, -4 }, { -18727, 10, -4 }, { 1023, 10, -3 }, { -25446, 10, -4 }, { -35134, 10, -4 }, { -38336, 10, -4 }, { -51008, 10, -4 }, { -37227, 10, -4 }, { -40465, 10, -4 }, { -28305, 10, -4 }, { -4478, 10, -4 }, { -18474, 10, -4 }, { -14956, 10, -4 } }, z { { 21343, 10, -4 }, { 2109, 10, -4 }, { -1183, 10, -3 }, { 9289, 10, -4 }, { -287, 10, -4 }, { -8217, 10, -4 }, { -2828, 10, -4 }, { -4132, 10, -4 }, { -8638, 10, -4 }, { -2, 10, -2 }, { -14483, 10, -4 }, { -5917, 10, -4 }, { 13699, 10, -4 }, { -397, 10, -4 }, { -3569, 10, -4 }, { -8594, 10, -4 }, { -788, 10, -4 }, { -7842, 10, -4 }, { -6141, 10, -4 }, { 1664, 10, -4 }, { -1013, 10, -4 }, { 1557, 10, -4 }, { -1198, 10, -4 }, { 3295, 10, -4 }, { -4069, 10, -4 }, { 9775, 10, -4 }, { 4916, 10, -4 }, { -2447, 10, -4 }, { 12187, 10, -4 }, { 2046, 10, -4 }, { 10713, 10, -4 }, { 4786, 10, -4 }, { -19369, 10, -4 }, { -5739, 10, -4 }, { -23536, 10, -4 }, { -17437, 10, -4 }, { 13399, 10, -4 }, { 18931, 10, -4 }, { 5642, 10, -4 }, { -11414, 10, -4 }, { -12592, 10, -4 }, { 1208, 10, -4 }, { 30181, 10, -4 }, { -8276, 10, -4 }, { 5435, 10, -4 }, { -597, 10, -4 }, { -3604, 10, -4 }, { 5555, 10, -4 }, { -7421, 10, -4 }, { 15363, 10, -4 }, { -4645, 10, -4 }, { 9336, 10, -4 }, { 6463, 10, -4 }, { 22808, 10, -4 }, { 3089, 10, -4 }, { 14274, 10, -4 }, { 18296, 10, -4 }, { 1094, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039671C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1039406, 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 { 56127, 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 { "10100884 174 18260264102318306378", "10299344 5 18334863835140619511", "11297750 10 18410845543498192036", "11456790 92 17917165974547338259", "117089 54 18197507216730527318", "12107183 9 18272376403854924183", "12166972 35 17822013099454009846", "12592606 108 18411138078600674439", "13150687 139 8286202777409062048", "13248334 5 18120095245467093772", "13533116 47 18270401714629771257", "13540713 4 18265872757510983628", "13540713 5 16915081065873509820", "13673619 4 18259704488682944300", "13782708 43 17967805067893788966", "14347424 109 18131350860000264857", "14725015 67 18408881815318903962", "15198563 99 16081358636620015191", "15347591 1 18335136441770006500", "15419008 145 18270408192432490881", "15475509 35 18409724071954715666", "15475509 84 17704080602823922425", "15803439 3 14057011486178976072", "15840311 113 11887956549518071522", "16120349 189 10087629425754093922", "16758388 162 18272371997313352993", "17134984 74 16805321085623821154", "19246450 95 18058454214658472523", "19301679 30 18199757946869833342", "1979834 28 17274831237812480750", "19841028 212 18259985964155975258", "20028762 73 18336825283109076170", "2026 5 17749664070474346898", "21130935 74 18267586999976881099", "21267235 1 18410859833222670566", "21344244 181 17458348541835084970", "21344244 78 16773801406943306776", "23522609 53 18120127002281057805", "23559900 14 18262516021709677205", "23569943 247 18335420149813258739", "25269216 80 15430038730361214791", "3411729 13 17559112310000271536", "34797466 226 16226330438067695205", "406291 66 18115021901791033794", "4073 2 18048037668808267011", "4112364 45 14189283915631092722", "437795 160 15913039955264672807", "439807 62 18259988166946391294", "465052 167 18343024414958103388", "5104073 3 17988368160690930985", "54039377 194 18335140844106099542", "5470011 282 17385449825818363638", "5718773 13 18334853879944653122", "57527293 21 17203026570757397404", "57527295 17 15792847790740558092", "6058803 2 17412736577735872069", "6327066 14 9511167565365036194", "636775 8 18339086978717017262", "9896288 288 17984139254254820042" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 2457, 10, -2 }, { 445, 10, -2 }, { 117, 10, -2 }, { 216, 10, -1 }, { 93, 10, -2 }, { -28, 10, -2 }, { -3105, 10, -2 }, { -797, 10, -2 }, { -64, 10, -1 }, { -188, 10, -2 }, { -51, 10, -2 }, { 36, 10, -2 }, { -126, 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 { 1283566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3302, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 51, 26, 12, 34, 29, 35, 19, 16, 27, 48, 22, 41, 56, 59, 47, 5, 6, 25, 24, 50, 14, 46, 55, 31, 37, 43, 53, 21, 30, 8, 38, 52, 28, 13, 9, 45, 32, 57, 49, 40, 23, 11, 17, 4, 36, 44, 20, 7, 39, 18, 33, 58, 3, 54, 15, 2, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.03", "22 -0.18", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.29", "27 0.08", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 0.28", "4 -0.36", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "55 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 23 24 25 27 28 30 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }