PC-Compounds ::= { { id { id cid 10119 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 32, 32, 32 }, aid2 { 7, 61, 18, 29, 25, 64, 28, 31, 29, 31, 8, 10, 16, 9, 17, 33, 11, 13, 34, 14, 15, 21, 12, 20, 23, 19, 22, 35, 14, 36, 37, 38, 39, 18, 26, 40, 18, 41, 42, 19, 43, 44, 45, 46, 47, 24, 48, 49, 50, 51, 52, 25, 53, 54, 55, 56, 57, 25, 58, 59, 60, 27, 28, 30, 62, 63, 32, 31, 65, 66, 67, 68 }, order { single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 10, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 17, below 33, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 13, below 34, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 15, bottom 14, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 20, bottom 12, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 22, bottom 19, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 26, bottom 18, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 16, bottom 15, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 24, bottom 22, below 60, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 162, 10, -4 }, { 28121, 10, -4 }, { -74794, 10, -4 }, { 55125, 10, -4 }, { 2394, 10, -3 }, { 67063, 10, -4 }, { -426, 10, -4 }, { -15324, 10, -4 }, { -21165, 10, -4 }, { 8654, 10, -4 }, { -36399, 10, -4 }, { -44698, 10, -4 }, { -12151, 10, -4 }, { 488, 10, -4 }, { 19225, 10, -4 }, { 6078, 10, -4 }, { -24095, 10, -4 }, { 20599, 10, -4 }, { -38512, 10, -4 }, { -38396, 10, -4 }, { 15335, 10, -4 }, { -59429, 10, -4 }, { -41561, 10, -4 }, { -53073, 10, -4 }, { -61041, 10, -4 }, { 3225, 10, -3 }, { 3347, 10, -3 }, { 42915, 10, -4 }, { 28994, 10, -4 }, { 44893, 10, -4 }, { 5657, 10, -3 }, { 37183, 10, -4 }, { -1565, 10, -3 }, { -20994, 10, -4 }, { -44677, 10, -4 }, { -9406, 10, -4 }, { -17457, 10, -4 }, { -2446, 10, -4 }, { 6626, 10, -4 }, { 14673, 10, -4 }, { 1373, 10, -4 }, { 4522, 10, -4 }, { -23838, 10, -4 }, { -20239, 10, -4 }, { 25235, 10, -4 }, { -38897, 10, -4 }, { -4432, 10, -3 }, { -33544, 10, -4 }, { -33622, 10, -4 }, { 21814, 10, -4 }, { 214, 10, -2 }, { 792, 10, -3 }, { -64691, 10, -4 }, { -6466, 10, -3 }, { -36404, 10, -4 }, { -52238, 10, -4 }, { -40003, 10, -4 }, { -577, 10, -2 }, { -53681, 10, -4 }, { -57929, 10, -4 }, { -4626, 10, -4 }, { 24965, 10, -4 }, { 44183, 10, -4 }, { -7776, 10, -3 }, { 4589, 10, -3 }, { 32517, 10, -4 }, { 47344, 10, -4 }, { 37652, 10, -4 } }, y { { 18321, 10, -4 }, { 19649, 10, -4 }, { -9306, 10, -4 }, { -9949, 10, -4 }, { 39882, 10, -4 }, { -29151, 10, -4 }, { 9876, 10, -4 }, { 636, 10, -3 }, { -3352, 10, -4 }, { -2803, 10, -4 }, { -693, 10, -3 }, { 6189, 10, -4 }, { -15798, 10, -4 }, { -15839, 10, -4 }, { -2065, 10, -4 }, { 17518, 10, -4 }, { 18953, 10, -4 }, { 12883, 10, -4 }, { 15491, 10, -4 }, { -16181, 10, -4 }, { -2691, 10, -4 }, { 3418, 10, -4 }, { -14216, 10, -4 }, { -18789, 10, -4 }, { -5924, 10, -4 }, { -9081, 10, -4 }, { -22792, 10, -4 }, { -3366, 10, -4 }, { 33222, 10, -4 }, { -29513, 10, -4 }, { -22995, 10, -4 }, { 3898, 10, -3 }, { 134, 10, -3 }, { 2047, 10, -4 }, { 11726, 10, -4 }, { -16381, 10, -4 }, { -25148, 10, -4 }, { -17493, 10, -4 }, { -24504, 10, -4 }, { -6343, 10, -4 }, { 14485, 10, -4 }, { 28254, 10, -4 }, { 24601, 10, -4 }, { 25624, 10, -4 }, { 14563, 10, -4 }, { 11006, 10, -4 }, { 24782, 10, -4 }, { -11841, 10, -4 }, { -25911, 10, -4 }, { 5994, 10, -4 }, { -11673, 10, -4 }, { -2562, 10, -4 }, { 12835, 10, -4 }, { -773, 10, -4 }, { -23733, 10, -4 }, { -16516, 10, -4 }, { -8048, 10, -4 }, { -25108, 10, -4 }, { -24693, 10, -4 }, { -861, 10, -4 }, { 14077, 10, -4 }, { -2768, 10, -3 }, { 6483, 10, -4 }, { -13741, 10, -4 }, { -39837, 10, -4 }, { 36634, 10, -4 }, { 3498, 10, -3 }, { 49854, 10, -4 } }, z { { -13448, 10, -4 }, { 298, 10, -4 }, { 12017, 10, -4 }, { -267, 10, -3 }, { 10635, 10, -4 }, { -317, 10, -4 }, { -1884, 10, -4 }, { 1136, 10, -4 }, { -947, 10, -3 }, { -4292, 10, -4 }, { -7097, 10, -4 }, { -5092, 10, -4 }, { -1152, 10, -3 }, { -2956, 10, -4 }, { 7247, 10, -4 }, { 9956, 10, -4 }, { 2168, 10, -4 }, { 10258, 10, -4 }, { 5483, 10, -4 }, { 5268, 10, -4 }, { -18297, 10, -4 }, { -153, 10, -3 }, { -19818, 10, -4 }, { 8705, 10, -4 }, { 10444, 10, -4 }, { 5058, 10, -4 }, { 9278, 10, -4 }, { -625, 10, -4 }, { 1701, 10, -4 }, { 7554, 10, -4 }, { 1262, 10, -4 }, { -9452, 10, -4 }, { 10898, 10, -4 }, { -19053, 10, -4 }, { -14593, 10, -4 }, { -22127, 10, -4 }, { -9557, 10, -4 }, { 7493, 10, -4 }, { -5719, 10, -4 }, { 16327, 10, -4 }, { 19398, 10, -4 }, { 8803, 10, -4 }, { -7231, 10, -4 }, { 996, 10, -3 }, { 20059, 10, -4 }, { 15469, 10, -4 }, { 6036, 10, -4 }, { 14082, 10, -4 }, { 3703, 10, -4 }, { -19792, 10, -4 }, { -19912, 10, -4 }, { -26352, 10, -4 }, { 515, 10, -4 }, { -10215, 10, -4 }, { -21439, 10, -4 }, { -1935, 10, -3 }, { -28743, 10, -4 }, { 1023, 10, -4 }, { 17935, 10, -4 }, { 19639, 10, -4 }, { -20739, 10, -4 }, { 13909, 10, -4 }, { -4737, 10, -4 }, { 3887, 10, -4 }, { 10701, 10, -4 }, { -19053, 10, -4 }, { -9027, 10, -4 }, { -8373, 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 "0000278700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1273271, 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 { 55959, 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 { "10622 236 17486180587096279423", "10721379 63 18341623667747807204", "11045515 52 18044093454723490540", "11135609 187 18264773354285810452", "11135926 11 18193546994631672956", "11445158 3 18410568492299769916", "11456790 92 18130519561581752259", "117089 54 17838341774872373150", "12107183 9 18197784302160386625", "12107698 1 18411983551196481819", "12166972 35 18113625539076266974", "12236239 1 18187651254147727670", "12422481 6 17418090983892160879", "12516196 113 18339075991715569162", "12553582 1 18267002987266378674", "12616971 3 18131347536122527287", "12633257 1 17346880078812274187", "12788726 201 17488762158804182177", "13140716 1 18412829062621776025", "13224815 77 18270966847054086013", "13533116 47 18409450331844989329", "13540713 5 17773021167417172775", "13583140 156 18262506018962758759", "13673619 4 18113901528789078502", "13782708 43 17531240626285475426", "13955234 65 18339919445708935360", "14114211 68 18045800128176098860", "14341114 176 18413669110425897315", "14739800 52 17201906240558624592", "14849402 71 18337397135896127568", "14950920 106 18270978928844907659", "14955137 171 18342177718064345066", "15510800 12 17024045937737697747", "15927050 60 18052539069639612142", "17349148 13 17561076999380314757", "17492 89 18338231682496352915", "17686467 74 18268136584540684474", "17844677 252 18408609162753463513", "1813 80 18270403781073127542", 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18195502854007803693", "70251023 43 18260830375926762320", "7495541 125 18408324376092892252", "8863177 126 18261116317796334283", "9962374 69 18342163501596410799", "9981440 41 17762323018300803352" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62333, 10, -2 }, { 146, 10, -1 }, { 381, 10, -2 }, { 131, 10, -2 }, { 802, 10, -2 }, { 279, 10, -2 }, { 36, 10, -2 }, { -914, 10, -2 }, { -295, 10, -2 }, { -671, 10, -2 }, { -4, 10, -1 }, { 75, 10, -2 }, { -11, 10, -2 }, { -46, 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 { 1343522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3383, 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 { 3, 9, 11, 26, 12, 24, 18, 19, 15, 21, 25, 4, 17, 14, 10, 20, 7, 22, 13, 5, 1, 23, 8, 16, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.68", "15 0.14", "18 0.28", "2 -0.43", "25 0.28", "26 -0.14", "27 -0.15", "28 -0.07", "29 0.66", "3 -0.68", "30 -0.14", "31 0.71", "32 0.06", "4 -0.23", "5 -0.57", "6 -0.57", "61 0.4", "62 0.15", "63 0.15", "64 0.4", "65 0.15", "7 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 { 52, 10, -1 } }, { 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 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "5 7 10 15 16 18 rings", "6 11 12 20 22 24 25 rings", "6 4 26 27 28 30 31 rings", "6 7 8 9 10 13 14 rings", "6 8 9 11 12 17 19 rings" } } }, count { heavy-atom 32, atom-chiral 9, atom-chiral-def 7, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }