PC-Compounds ::= { { id { id cid 465951 }, 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 { s, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 22, 23, 24, 24, 24 }, aid2 { 16, 17, 21, 9, 18, 18, 23, 10, 13, 18, 11, 12, 15, 14, 23, 41, 10, 14, 25, 26, 27, 16, 28, 29, 17, 30, 31, 19, 20, 32, 33, 21, 22, 34, 35, 36, 37, 21, 38, 22, 39, 40, 24, 42, 43, 44 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 14, bottom 10, below 25, parity counterclockwise, type tetrahedral } }, 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 { { -73111, 10, -4 }, { -29929, 10, -4 }, { 34222, 10, -4 }, { 17019, 10, -4 }, { 67315, 10, -4 }, { 13585, 10, -4 }, { -42232, 10, -4 }, { 54958, 10, -4 }, { 36105, 10, -4 }, { 22285, 10, -4 }, { -47997, 10, -4 }, { -49027, 10, -4 }, { -483, 10, -4 }, { 41877, 10, -4 }, { -28398, 10, -4 }, { -62251, 10, -4 }, { -63457, 10, -4 }, { 20905, 10, -4 }, { -8519, 10, -4 }, { -6228, 10, -4 }, { -223, 10, -2 }, { -20009, 10, -4 }, { 66674, 10, -4 }, { 78994, 10, -4 }, { 42954, 10, -4 }, { 20777, 10, -4 }, { 20516, 10, -4 }, { -42148, 10, -4 }, { -47705, 10, -4 }, { -48634, 10, -4 }, { -44013, 10, -4 }, { 42473, 10, -4 }, { 35688, 10, -4 }, { -66251, 10, -4 }, { -62517, 10, -4 }, { -63807, 10, -4 }, { -6827, 10, -3 }, { -4731, 10, -4 }, { -393, 10, -4 }, { -24103, 10, -4 }, { 556, 10, -2 }, { 87849, 10, -4 }, { 79841, 10, -4 }, { 78453, 10, -4 } }, y { { -6776, 10, -4 }, { 21563, 10, -4 }, { 11183, 10, -4 }, { 25677, 10, -4 }, { -18466, 10, -4 }, { 228, 10, -3 }, { -3559, 10, -4 }, { -337, 10, -4 }, { -2984, 10, -4 }, { -8799, 10, -4 }, { 1574, 10, -4 }, { -14941, 10, -4 }, { 817, 10, -4 }, { -5998, 10, -4 }, { -2091, 10, -4 }, { 6552, 10, -4 }, { -11548, 10, -4 }, { 14124, 10, -4 }, { 12091, 10, -4 }, { -11894, 10, -4 }, { 10657, 10, -4 }, { -13328, 10, -4 }, { -7064, 10, -4 }, { 1269, 10, -4 }, { -6346, 10, -4 }, { -11627, 10, -4 }, { -17438, 10, -4 }, { 9912, 10, -4 }, { -6312, 10, -4 }, { -23702, 10, -4 }, { -17683, 10, -4 }, { -16816, 10, -4 }, { -1641, 10, -4 }, { 10391, 10, -4 }, { 14723, 10, -4 }, { -3328, 10, -4 }, { -20221, 10, -4 }, { 22218, 10, -4 }, { -20944, 10, -4 }, { -23404, 10, -4 }, { 9179, 10, -4 }, { -5145, 10, -4 }, { 8757, 10, -4 }, { 6279, 10, -4 } }, z { { 5809, 10, -4 }, { 1145, 10, -4 }, { -7494, 10, -4 }, { -4607, 10, -4 }, { 1159, 10, -4 }, { -5431, 10, -4 }, { 1121, 10, -4 }, { 8989, 10, -4 }, { -6262, 10, -4 }, { -8338, 10, -4 }, { 13638, 10, -4 }, { -518, 10, -3 }, { -3776, 10, -4 }, { 75, 10, -2 }, { -505, 10, -4 }, { 11587, 10, -4 }, { -8777, 10, -4 }, { -5602, 10, -4 }, { -2082, 10, -4 }, { -3855, 10, -4 }, { -469, 10, -4 }, { -2239, 10, -4 }, { 5681, 10, -4 }, { 7986, 10, -4 }, { -14128, 10, -4 }, { -18819, 10, -4 }, { -1869, 10, -4 }, { 17692, 10, -4 }, { 21275, 10, -4 }, { 142, 10, -3 }, { -14553, 10, -4 }, { 9115, 10, -4 }, { 1542, 10, -3 }, { 21024, 10, -4 }, { 4297, 10, -4 }, { -16011, 10, -4 }, { -13409, 10, -4 }, { -1909, 10, -4 }, { -5189, 10, -4 }, { -2202, 10, -4 }, { 12492, 10, -4 }, { 7861, 10, -4 }, { 66, 10, -4 }, { 17694, 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 "00071C1F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 696849, 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 { 35522, 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 16415477168646822226", "106641 1 18341326769564031600", "10670039 82 8214153949251990727", "11315181 36 14418137300897224311", "12166972 35 18343020004196040976", "12236239 1 18412545431069894038", "12516196 113 18409727357731336368", "12596602 18 17846497028449680042", "12760667 363 18260547823102793737", "13533116 47 18040433287176390514", "13668630 136 16081369631556683914", "13685833 64 17894911824171480138", "13862211 1 18410293640431816391", "13885169 127 14851596661676767735", "14123256 10 9727635003388376299", "14251764 18 18413390955717330172", "14251764 46 17704071807125830082", "14849402 71 18059291097399920552", "15048467 5 11672063038482546147", "15301273 46 17489314070912756596", "15461852 350 16487247790519270045", "15716309 27 18342455941407966762", "1813 80 17386010512687633566", "18335252 98 11815894587657120581", "20028762 73 18342738537255773286", "21033648 29 17346018061997064586", "21130935 74 18060421292142157334", "21150785 3 11746938689528482147", "21267235 1 18335143077124407790", "21792934 111 18411976975623079401", "221357 26 11963389648559340830", "22224240 67 18131626803628803630", "23198884 109 10881398725275222223", "23402539 116 18341894100204701309", "23522609 53 18119281482155351309", "23559900 14 17531814687213568525", "23569917 315 18340491157691857991", "23622692 88 18334011705229016974", "25147074 1 18198340847789620108", "335352 9 18335983150799293983", "3383291 50 18186523223879695379", "34797466 226 15841284752377493257", "4325135 7 14117512160451832581", "4340502 62 15626227918166539830", "5104073 3 18269282424993835985", "59682541 35 18272088331070053490", "59755656 215 15791726390957102731", "59755656 520 14261344760954359108" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45793, 10, -2 }, { 2037, 10, -2 }, { 173, 10, -2 }, { 101, 10, -2 }, { 1118, 10, -2 }, { 59, 10, -2 }, { 16, 10, -2 }, { -631, 10, -2 }, { 697, 10, -2 }, { -2, 10, -2 }, { -29, 10, -2 }, { -27, 10, -2 }, { 1, 10, -2 }, { -105, 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 { 950497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2643, 10, -1 } } } } }, 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, 134, 86, 97, 9, 128, 42, 82, 104, 79, 50, 130, 3, 67, 61, 52, 110, 106, 17, 7, 100, 74, 141, 48, 43, 85, 90, 37, 68, 103, 66, 12, 14, 143, 92, 39, 101, 19, 60, 54, 89, 75, 126, 40, 118, 5, 34, 144, 25, 96, 88, 38, 27, 10, 30, 53, 127, 24, 6, 120, 115, 51, 56, 135, 132, 138, 78, 83, 26, 57, 91, 33, 111, 49, 73, 95, 55, 129, 113, 16, 62, 15, 136, 28, 59, 125, 117, 99, 63, 71, 45, 69, 123, 11, 137, 84, 114, 8, 32, 77, 72, 109, 47, 105, 65, 58, 87, 29, 139, 21, 98, 121, 41, 76, 119, 23, 80, 122, 70, 108, 81, 133, 44, 131, 94, 36, 4, 22, 124, 140, 35, 18, 142, 31, 116, 20, 64, 107, 2, 102, 112, 93, 13, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.46", "10 0.3", "11 0.37", "12 0.37", "13 0.12", "14 0.3", "15 0.1", "16 0.23", "17 0.23", "18 0.78", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.19", "22 -0.15", "23 0.57", "24 0.06", "3 -0.43", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "5 -0.57", "6 -0.48", "7 -0.84", "8 -0.73", "9 0.28" } }, { 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 { 7, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 donor", "5 3 6 9 10 18 rings", "6 1 7 11 12 16 17 rings", "6 13 15 19 20 21 22 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }