PC-Compounds ::= { { id { id cid 53301943 }, 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 }, element { f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 29, 30, 30, 30, 31 }, aid2 { 27, 17, 29, 18, 30, 8, 12, 13, 6, 11, 14, 19, 28, 9, 15, 11, 16, 11, 12, 14, 32, 19, 33, 34, 20, 17, 35, 18, 36, 18, 23, 21, 22, 24, 37, 25, 38, 26, 39, 27, 40, 27, 41, 31, 42, 31, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -76149, 10, -4 }, { 50776, 10, -4 }, { 42428, 10, -4 }, { 4685, 10, -4 }, { -9408, 10, -4 }, { -23681, 10, -4 }, { 13048, 10, -4 }, { 14543, 10, -4 }, { 10641, 10, -4 }, { -13213, 10, -4 }, { -3571, 10, -4 }, { -8697, 10, -4 }, { 9009, 10, -4 }, { -25819, 10, -4 }, { 28258, 10, -4 }, { 19883, 10, -4 }, { 37556, 10, -4 }, { 33384, 10, -4 }, { 15104, 10, -4 }, { -38987, 10, -4 }, { -49104, 10, -4 }, { -41424, 10, -4 }, { 22357, 10, -4 }, { -61659, 10, -4 }, { -53978, 10, -4 }, { 27853, 10, -4 }, { -64096, 10, -4 }, { 18542, 10, -4 }, { 58432, 10, -4 }, { 37333, 10, -4 }, { 25954, 10, -4 }, { -15237, 10, -4 }, { 15877, 10, -4 }, { 424, 10, -4 }, { 32136, 10, -4 }, { 16056, 10, -4 }, { -47389, 10, -4 }, { -34013, 10, -4 }, { 23765, 10, -4 }, { -69536, 10, -4 }, { -55919, 10, -4 }, { 33604, 10, -4 }, { 16775, 10, -4 }, { 68739, 10, -4 }, { 54513, 10, -4 }, { 58397, 10, -4 }, { 30666, 10, -4 }, { 3266, 10, -3 }, { 45894, 10, -4 }, { 30146, 10, -4 } }, y { { 10895, 10, -4 }, { -8377, 10, -4 }, { -32691, 10, -4 }, { 7427, 10, -4 }, { -27791, 10, -4 }, { -2502, 10, -3 }, { 24651, 10, -4 }, { -2478, 10, -4 }, { -15041, 10, -4 }, { -687, 10, -3 }, { -17298, 10, -4 }, { 4688, 10, -4 }, { 20315, 10, -4 }, { -13044, 10, -4 }, { -578, 10, -4 }, { -25133, 10, -4 }, { -10661, 10, -4 }, { -22881, 10, -4 }, { 28742, 10, -4 }, { -6787, 10, -4 }, { -10055, 10, -4 }, { 2455, 10, -4 }, { 40036, 10, -4 }, { -4084, 10, -4 }, { 8427, 10, -4 }, { 47619, 10, -4 }, { 5157, 10, -4 }, { 32274, 10, -4 }, { -2729, 10, -4 }, { -44901, 10, -4 }, { 43734, 10, -4 }, { 13043, 10, -4 }, { 19026, 10, -4 }, { 25844, 10, -4 }, { 8699, 10, -4 }, { -34429, 10, -4 }, { -17195, 10, -4 }, { 487, 10, -3 }, { 42973, 10, -4 }, { -6616, 10, -4 }, { 15537, 10, -4 }, { 56542, 10, -4 }, { 2881, 10, -3 }, { -1553, 10, -4 }, { 712, 10, -3 }, { -9341, 10, -4 }, { -49934, 10, -4 }, { -43394, 10, -4 }, { -51547, 10, -4 }, { 49492, 10, -4 } }, z { { 239, 10, -3 }, { 8471, 10, -4 }, { -1936, 10, -4 }, { 9118, 10, -4 }, { -6523, 10, -4 }, { -7074, 10, -4 }, { -9123, 10, -4 }, { 6473, 10, -4 }, { 1154, 10, -4 }, { 1791, 10, -4 }, { -1417, 10, -4 }, { 6597, 10, -4 }, { 14456, 10, -4 }, { -2135, 10, -4 }, { 8829, 10, -4 }, { -1671, 10, -4 }, { 6026, 10, -4 }, { 798, 10, -4 }, { 3597, 10, -4 }, { -949, 10, -4 }, { -9978, 10, -4 }, { 9212, 10, -4 }, { 7038, 10, -4 }, { -8846, 10, -4 }, { 10343, 10, -4 }, { -3239, 10, -4 }, { 1314, 10, -4 }, { -18844, 10, -4 }, { -2148, 10, -4 }, { -7269, 10, -4 }, { -16454, 10, -4 }, { 8727, 10, -4 }, { 22913, 10, -4 }, { 18502, 10, -4 }, { 12933, 10, -4 }, { -5725, 10, -4 }, { -17991, 10, -4 }, { 1675, 10, -3 }, { 17384, 10, -4 }, { -1588, 10, -3 }, { 18319, 10, -4 }, { -955, 10, -4 }, { -28973, 10, -4 }, { 1306, 10, -4 }, { -4884, 10, -4 }, { -10871, 10, -4 }, { -183, 10, -4 }, { -17061, 10, -4 }, { -8833, 10, -4 }, { -24625, 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 "032D52B700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 136584, 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 { 57166, 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 { "10074138 170 15522606279107109795", "102385 1 18119813766042317994", "10411042 1 18124314904869367666", "10483366 6 18263375823272011028", "10675989 125 18191590955072689724", "10688039 33 18193558857230909462", "10721379 63 18340219564927531588", "10763959 59 18335693902617534069", "10937287 8 17905328781431496548", "11049842 53 18123178276276508504", "11297750 10 17911226236277091722", "11421498 54 13262672591488055591", "11578080 2 16227477237570320704", "11582403 64 15405806838093460264", "12166972 35 18342738469200064123", "12422481 6 17753299210154677784", "13004483 165 18267015051713631234", "13590594 115 18264774268327530033", "14020679 6 17967814985036858899", "140371 6 18412833481773702866", "14068700 675 18201717332351362520", "14117953 113 18410295852909985204", "14790565 3 17834957847105328776", "14955137 171 18338245851482640731", "15064981 194 18272092743182906583", "15081414 286 18411136896640402286", "15163728 17 17827367892268437165", "15210252 30 18408326605745453870", "15439362 3 18191305090559865348", "15475509 8 18201170853554894286", "15664445 248 18341626919032243246", "1601671 61 18413103953123309202", "16087824 20 18196372520402984361", "1813 80 18335419011266311066", "18365409 1 17345174795996394838", "20642791 178 18192991750059901496", "20739085 24 18198638634968004083", "21033648 144 18043516425418347733", "21033650 10 15696903439384893811", "21298829 104 18266457797087622504", "21641784 216 18049744940073791262", "23559900 14 18342167887053230867", "24771293 8 18201140144828774672", "24771750 20 18117852224676298700", "249057 25 17988927765508088457", "3103668 31 17760370989618314469", "3178227 256 18337964411340539603", "335352 9 18343579646496954382", "350125 39 18411135823315524001", "38695281 34 18050003591509835744", "46194498 28 18187359943922775613", "5081480 168 18259696813534403061", "513532 50 17775010140965541268", "57724786 102 18334012826695691365", "9981440 41 17834106833383713163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59903, 10, -2 }, { 131, 10, -1 }, { 569, 10, -2 }, { 122, 10, -2 }, { 224, 10, -1 }, { 379, 10, -2 }, { 21, 10, -2 }, { -141, 10, -2 }, { 33, 10, -2 }, { -1027, 10, -2 }, { 216, 10, -2 }, { -22, 10, -2 }, { 89, 10, -2 }, { -127, 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 { 1337119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3213, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 13, 18, 19, 14, 5, 22, 17, 9, 15, 1, 20, 12, 6, 21, 10, 7, 11, 3, 16, 8, 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 { "42", "1 -0.19", "10 0.03", "11 0.35", "12 -0.05", "13 0.51", "14 0.35", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 0.17", "2 -0.36", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 0.16", "29 0.28", "3 -0.36", "30 0.28", "31 -0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.45", "50 0.15", "6 -0.45", "7 -0.62", "8 0.1", "9 0.09" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 5 6 10 11 14 rings", "6 20 21 22 24 25 27 rings", "6 4 8 9 10 11 12 rings", "6 7 19 23 26 28 31 rings", "6 8 9 15 16 17 18 rings" } } }, count { heavy-atom 31, 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 } } }