PC-Compounds ::= { { id { id cid 57573066 }, 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 }, element { f, f, o, n, 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 }, charge { { aid 4, value 1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 13, 14, 7, 11, 7, 10, 17, 12, 22, 24, 7, 8, 13, 9, 15, 12, 14, 11, 18, 19, 20, 16, 16, 27, 28, 29, 30, 31, 32, 33, 21, 34, 23, 35, 25, 36, 23, 37, 26, 38, 39, 40, 41, 42, 26, 43, 44 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -12251, 10, -4 }, { 34407, 10, -4 }, { -2342, 10, -3 }, { -24363, 10, -4 }, { 37118, 10, -4 }, { -3824, 10, -4 }, { -17237, 10, -4 }, { 7125, 10, -4 }, { 20057, 10, -4 }, { -36434, 10, -4 }, { -35837, 10, -4 }, { 31601, 10, -4 }, { -1841, 10, -4 }, { 22041, 10, -4 }, { 499, 10, -3 }, { 11091, 10, -4 }, { -2046, 10, -3 }, { -47886, 10, -4 }, { -46349, 10, -4 }, { 36942, 10, -4 }, { -58634, 10, -4 }, { 47807, 10, -4 }, { -5787, 10, -3 }, { 31614, 10, -4 }, { 48044, 10, -4 }, { 53569, 10, -4 }, { 13938, 10, -4 }, { 1311, 10, -4 }, { -229, 10, -3 }, { 12635, 10, -4 }, { -17403, 10, -4 }, { -12164, 10, -4 }, { -28851, 10, -4 }, { -4862, 10, -3 }, { -4572, 10, -3 }, { 32636, 10, -4 }, { -67785, 10, -4 }, { 51739, 10, -4 }, { -66454, 10, -4 }, { 32249, 10, -4 }, { 21329, 10, -4 }, { 37399, 10, -4 }, { 52389, 10, -4 }, { 62222, 10, -4 } }, y { { 30445, 10, -4 }, { 23649, 10, -4 }, { 647, 10, -4 }, { 559, 10, -4 }, { -7413, 10, -4 }, { 8196, 10, -4 }, { 3131, 10, -4 }, { -441, 10, -4 }, { 4719, 10, -4 }, { -4071, 10, -4 }, { -4011, 10, -4 }, { -4051, 10, -4 }, { 21991, 10, -4 }, { 18515, 10, -4 }, { -15274, 10, -4 }, { 27152, 10, -4 }, { 2193, 10, -4 }, { -8333, 10, -4 }, { -809, 10, -3 }, { -8921, 10, -4 }, { -125, 10, -2 }, { -1545, 10, -3 }, { -12377, 10, -4 }, { -2358, 10, -4 }, { -17292, 10, -4 }, { -20616, 10, -4 }, { -21038, 10, -4 }, { -18859, 10, -4 }, { -17908, 10, -4 }, { 37893, 10, -4 }, { -75, 10, -2 }, { 9245, 10, -4 }, { 6056, 10, -4 }, { -8499, 10, -4 }, { -798, 10, -3 }, { -6336, 10, -4 }, { -15916, 10, -4 }, { -17745, 10, -4 }, { -157, 10, -2 }, { 8552, 10, -4 }, { -5876, 10, -4 }, { -6118, 10, -4 }, { -21223, 10, -4 }, { -2713, 10, -3 } }, z { { -1448, 10, -4 }, { -363, 10, -3 }, { -12295, 10, -4 }, { 10406, 10, -4 }, { 9106, 10, -4 }, { -1174, 10, -4 }, { -334, 10, -4 }, { -1466, 10, -4 }, { -2295, 10, -4 }, { 5638, 10, -4 }, { -8314, 10, -4 }, { -2633, 10, -4 }, { -1711, 10, -4 }, { -2831, 10, -4 }, { -911, 10, -4 }, { -2539, 10, -4 }, { 24078, 10, -4 }, { 12324, 10, -4 }, { -16419, 10, -4 }, { -14477, 10, -4 }, { 4336, 10, -4 }, { 9968, 10, -4 }, { -9686, 10, -4 }, { 21734, 10, -4 }, { -1388, 10, -3 }, { -1548, 10, -4 }, { 1562, 10, -4 }, { -10586, 10, -4 }, { 684, 10, -3 }, { -2957, 10, -4 }, { 28126, 10, -4 }, { 25071, 10, -4 }, { 29939, 10, -4 }, { 23138, 10, -4 }, { -27227, 10, -4 }, { -24104, 10, -4 }, { 9119, 10, -4 }, { 198, 10, -2 }, { -15481, 10, -4 }, { 21789, 10, -4 }, { 22842, 10, -4 }, { 30224, 10, -4 }, { -23023, 10, -4 }, { -951, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036E7ECA00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 896966, 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 { 20417, 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 { "10 15 12823288022586811367", "10319926 262 15266796432953717391", "10366900 7 17676211255681831323", "11089746 13 12396298171050429638", "11578080 2 17631147785093717257", "11796584 16 17240478100519161323", "12166972 35 18202001044630935737", "12236239 1 17917999403817839863", "12363563 72 18335706013913339348", "12422481 6 17560530499499836183", "12553582 1 18335987492963679162", "12616971 3 18202006551449116711", "12623949 98 17346325843400797222", "12892183 10 16128095542641932214", "13009979 54 17917445206253647616", "13140716 1 18339642364409817626", "13533116 47 18130789000852128323", "13540713 5 18265635224750717180", "13692114 37 17699294266132699025", "13782708 43 17895759633921561395", "13862211 1 18410290285609158214", "14341114 176 16056881316988272266", "14341114 328 15626216957199250154", "14528608 73 11818994097544354215", "14739800 52 16486403442571703808", "14849402 71 16486392405254735538", "15183329 4 15285634365825722131", "15188451 53 17704064084532188375", "15788980 27 18343581846052641623", "16752209 62 18041838403102038914", "17349148 13 18201727262173111139", "1813 80 18271534125812367516", "18222031 100 18413388730750392422", "193927 3 18410297994869213022", "200 152 18334011670731952971", "20028762 73 18202562903906407087", "20645477 70 18261674865048976380", "21279426 13 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}, { 24, 10, -2 }, { -37, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1135355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2714, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 5, 4, 6, 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 0.33", "11 0.14", "12 0.36", "13 0.19", "14 0.19", "15 0.14", "16 -0.15", "17 0.51", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.21", "23 -0.15", "24 0.49", "25 -0.15", "26 -0.15", "3 -0.28", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.18", "43 0.15", "44 0.15", "5 -0.21", "6 0.05", "7 0.42", "8 -0.14" } }, { 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 { 2, 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 { "4", "5 3 4 7 10 11 rings", "6 10 11 18 19 21 23 rings", "6 5 12 20 22 25 26 rings", "6 6 8 9 13 14 16 rings" } } }, count { heavy-atom 26, 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 } } }