PC-Compounds ::= { { id { id cid 22994515 }, 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 }, element { f, f, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 17, 18, 15, 16, 8, 10, 11, 7, 13, 14, 28, 8, 9, 29, 30, 31, 10, 32, 33, 34, 35, 12, 36, 37, 15, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 17, 18, 20, 21, 20, 21, 22, 48, 49, 23, 24, 25, 50, 26, 51, 27, 52, 27, 53, 28 }, order { single, single, single, single, single, single, single, single, single, single, triple, 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, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 29, parity any, 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 }, conformers { { x { { -5944, 10, -4 }, { -7801, 10, -4 }, { 6731, 10, -4 }, { 53664, 10, -4 }, { 87707, 10, -4 }, { -100424, 10, -4 }, { 76426, 10, -4 }, { 63891, 10, -4 }, { 71919, 10, -4 }, { 56719, 10, -4 }, { 40147, 10, -4 }, { 29965, 10, -4 }, { 99285, 10, -4 }, { 91259, 10, -4 }, { 15708, 10, -4 }, { -6648, 10, -4 }, { -12887, 10, -4 }, { -13829, 10, -4 }, { -33776, 10, -4 }, { -265, 10, -2 }, { -27442, 10, -4 }, { -479, 10, -2 }, { -55588, 10, -4 }, { -53825, 10, -4 }, { -69204, 10, -4 }, { -67442, 10, -4 }, { -75132, 10, -4 }, { -89079, 10, -4 }, { 78972, 10, -4 }, { 64161, 10, -4 }, { 62185, 10, -4 }, { 76619, 10, -4 }, { 743, 10, -2 }, { 5205, 10, -3 }, { 5354, 10, -3 }, { 38759, 10, -4 }, { 3835, 10, -3 }, { 31021, 10, -4 }, { 31434, 10, -4 }, { 10781, 10, -3 }, { 102388, 10, -4 }, { 97333, 10, -4 }, { 100056, 10, -4 }, { 93528, 10, -4 }, { 83292, 10, -4 }, { 13555, 10, -4 }, { 14424, 10, -4 }, { -3093, 10, -3 }, { -32753, 10, -4 }, { -5148, 10, -3 }, { -48182, 10, -4 }, { -75085, 10, -4 }, { -71909, 10, -4 } }, y { { 23944, 10, -4 }, { -19154, 10, -4 }, { 3165, 10, -4 }, { -3416, 10, -4 }, { -1272, 10, -4 }, { -2813, 10, -4 }, { -202, 10, -3 }, { -7667, 10, -4 }, { 11677, 10, -4 }, { 10559, 10, -4 }, { -5176, 10, -4 }, { -222, 10, -4 }, { 4907, 10, -4 }, { -1459, 10, -3 }, { -1737, 10, -4 }, { 241, 10, -3 }, { 13007, 10, -4 }, { -894, 10, -3 }, { 889, 10, -4 }, { 12245, 10, -4 }, { -9703, 10, -4 }, { 104, 10, -4 }, { 11732, 10, -4 }, { -1228, 10, -3 }, { 10976, 10, -4 }, { -13036, 10, -4 }, { -1408, 10, -4 }, { -2184, 10, -4 }, { -8225, 10, -4 }, { -18579, 10, -4 }, { -3314, 10, -4 }, { 14125, 10, -4 }, { 19698, 10, -4 }, { 17586, 10, -4 }, { 13128, 10, -4 }, { 16, 10, -3 }, { -15817, 10, -4 }, { -5702, 10, -4 }, { 10358, 10, -4 }, { 524, 10, -3 }, { -589, 10, -4 }, { 15309, 10, -4 }, { -14001, 10, -4 }, { -21593, 10, -4 }, { -18832, 10, -4 }, { -12296, 10, -4 }, { 3957, 10, -4 }, { 20613, 10, -4 }, { -18615, 10, -4 }, { 21559, 10, -4 }, { -21565, 10, -4 }, { 2012, 10, -3 }, { -22754, 10, -4 } }, z { { 123, 10, -3 }, { -18497, 10, -4 }, { -11569, 10, -4 }, { -1695, 10, -4 }, { 1049, 10, -3 }, { 11533, 10, -4 }, { 1369, 10, -4 }, { 7883, 10, -4 }, { -3665, 10, -4 }, { -4912, 10, -4 }, { 3383, 10, -4 }, { -6836, 10, -4 }, { 3961, 10, -4 }, { 15483, 10, -4 }, { -1706, 10, -4 }, { -8677, 10, -4 }, { -2199, 10, -4 }, { -12254, 10, -4 }, { -2811, 10, -4 }, { 745, 10, -4 }, { -9311, 10, -4 }, { 228, 10, -4 }, { 698, 10, -4 }, { 2692, 10, -4 }, { 3629, 10, -4 }, { 5624, 10, -4 }, { 6092, 10, -4 }, { 9093, 10, -4 }, { -7366, 10, -4 }, { 8733, 10, -4 }, { 17822, 10, -4 }, { -13255, 10, -4 }, { 3434, 10, -4 }, { 2108, 10, -4 }, { -1507, 10, -3 }, { 12876, 10, -4 }, { 5352, 10, -4 }, { -1629, 10, -3 }, { -9311, 10, -4 }, { 10847, 10, -4 }, { -5002, 10, -4 }, { 1167, 10, -4 }, { 22, 10, -1 }, { 7362, 10, -4 }, { 21676, 10, -4 }, { 33, 10, -3 }, { 758, 10, -3 }, { 6071, 10, -4 }, { -12535, 10, -4 }, { -1451, 10, -4 }, { 2741, 10, -4 }, { 3893, 10, -4 }, { 7587, 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 "015EDE5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747, 10, -1 } }, { 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 18202002126936567111", "10165383 225 16988563498047340582", "10299344 5 18259984881744588226", "10625338 86 16200150967320553937", "106641 1 18342459248880716995", "10670039 82 7925640998801786519", "11135609 127 11599423834103852522", "11135926 11 18334847312391356687", "11408170 108 16443345325818689251", "11638347 137 17748827402211998026", "12539745 222 17385721366704471789", "12741549 16 18113338609834846157", "13540713 4 17984149149922806869", "13885169 127 16877655734805544397", "14117953 113 9367345959910515938", "14150022 121 17775010038166213489", "14251764 18 18410576201855703629", "14251764 46 18411138043217003842", "14344974 52 13326844548762243003", "15183329 4 9007061275302110078", "15198563 99 12180113277303880439", "15247644 1 15936412243053541027", "15461852 350 8574424339913277392", "15510794 2 16805317773565614751", "155225 1 15339123425322186403", "15690457 1 17167861967754266618", "15706992 2 15267069164131504523", "1754911 235 11672061934892209633", "1818759 1 16225768510442967122", "18335252 98 18407761417533959114", "19315958 150 17417817236242247326", "19841028 212 17240757329238669258", "2026 5 15431141489358476234", "21150785 3 10519987067313555916", "21792934 111 18343016700960235585", "22224240 67 17530684316208756866", "232437 2 17821449062230271002", "23559900 14 11819574657101047198", "23576562 1 10375282532383928155", "246663 6 15574714690382837798", "24771293 8 17632581531213039253", "439807 62 18335139804597082080", "58902169 19 11887659685151664192", "59682541 35 18410856576856660347", "636775 8 10231741298912405805", "67123 10 18040718073709873672", "9953998 17 17418092139934799351" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54087, 10, -2 }, { 3454, 10, -2 }, { 147, 10, -2 }, { 113, 10, -2 }, { 2808, 10, -2 }, { 19, 10, -2 }, { -22, 10, -2 }, { -57, 10, -1 }, { 1647, 10, -2 }, { 2, 10, -2 }, { 7, 10, -2 }, { 5, 10, -2 }, { -37, 10, -2 }, { -108, 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 { 1148723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3058, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 49, 33, 43, 2, 5, 48, 16, 18, 38, 50, 6, 17, 31, 23, 3, 36, 28, 9, 42, 47, 44, 12, 21, 51, 53, 39, 55, 54, 10, 45, 52, 4, 37, 29, 35, 30, 11, 24, 27, 26, 19, 15, 22, 41, 32, 20, 8, 14, 7, 34, 40, 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 { "30", "1 -0.19", "10 0.27", "11 0.27", "13 0.27", "14 0.27", "15 0.28", "16 0.08", "17 0.19", "18 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.07", "28 0.48", "3 -0.36", "4 -0.81", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.56", "7 0.27", "8 0.27" } }, { 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 { "7", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 acceptor", "5 4 7 8 9 10 rings", "6 16 17 18 19 20 21 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }