PC-Compounds ::= { { id { id cid 9824461 }, 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 }, element { br, 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, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 22, 23, 28, 23, 9, 11, 15, 8, 13, 9, 16, 19, 26, 9, 10, 29, 14, 30, 31, 12, 17, 13, 18, 19, 23, 32, 33, 16, 34, 20, 21, 35, 22, 36, 24, 37, 38, 39, 22, 40, 25, 41, 27, 42, 27, 43, 44, 45, 46, 47 }, order { single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 9, below 29, 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 }, conformers { { x { { 49494, 10, -4 }, { -52107, 10, -4 }, { -54548, 10, -4 }, { 7549, 10, -4 }, { -6338, 10, -4 }, { -12471, 10, -4 }, { 23507, 10, -4 }, { -11686, 10, -4 }, { -5895, 10, -4 }, { -26893, 10, -4 }, { 17458, 10, -4 }, { 16375, 10, -4 }, { 6212, 10, -4 }, { -32584, 10, -4 }, { 9081, 10, -4 }, { -3264, 10, -4 }, { 28491, 10, -4 }, { 25942, 10, -4 }, { 1083, 10, -3 }, { -7124, 10, -4 }, { 38021, 10, -4 }, { 3667, 10, -3 }, { -47611, 10, -4 }, { 2224, 10, -4 }, { 703, 10, -3 }, { 27827, 10, -4 }, { 20064, 10, -4 }, { -66254, 10, -4 }, { -9297, 10, -4 }, { -31385, 10, -4 }, { -29793, 10, -4 }, { -28458, 10, -4 }, { -30183, 10, -4 }, { 18575, 10, -4 }, { 29724, 10, -4 }, { 25093, 10, -4 }, { -11967, 10, -4 }, { 1565, 10, -4 }, { -14147, 10, -4 }, { 46362, 10, -4 }, { -791, 10, -3 }, { 638, 10, -4 }, { 38062, 10, -4 }, { 24025, 10, -4 }, { -68505, 10, -4 }, { -71492, 10, -4 }, { -69554, 10, -4 } }, y { { -7908, 10, -4 }, { -17253, 10, -4 }, { 1801, 10, -4 }, { 22419, 10, -4 }, { -4776, 10, -4 }, { 28147, 10, -4 }, { -19959, 10, -4 }, { 7465, 10, -4 }, { 1923, 10, -3 }, { 6887, 10, -4 }, { 14931, 10, -4 }, { 999, 10, -4 }, { -7509, 10, -4 }, { -5402, 10, -4 }, { 34577, 10, -4 }, { 37678, 10, -4 }, { 21753, 10, -4 }, { -5667, 10, -4 }, { -20143, 10, -4 }, { 49417, 10, -4 }, { 14926, 10, -4 }, { 1273, 10, -4 }, { -6196, 10, -4 }, { -30867, 10, -4 }, { -42393, 10, -4 }, { -31339, 10, -4 }, { -42716, 10, -4 }, { -19377, 10, -4 }, { 8079, 10, -4 }, { 1597, 10, -3 }, { 6661, 10, -4 }, { -146, 10, -2 }, { -5036, 10, -4 }, { 39709, 10, -4 }, { 32491, 10, -4 }, { -16376, 10, -4 }, { 46297, 10, -4 }, { 55545, 10, -4 }, { 55676, 10, -4 }, { 2048, 10, -3 }, { -3065, 10, -3 }, { -51117, 10, -4 }, { -31078, 10, -4 }, { -51594, 10, -4 }, { -28462, 10, -4 }, { -10966, 10, -4 }, { -20763, 10, -4 } }, z { { -29551, 10, -4 }, { -14138, 10, -4 }, { -1362, 10, -4 }, { 2887, 10, -4 }, { 2491, 10, -4 }, { 1103, 10, -3 }, { 12301, 10, -4 }, { -3267, 10, -4 }, { 3876, 10, -4 }, { -1939, 10, -4 }, { -394, 10, -3 }, { -5703, 10, -4 }, { 1314, 10, -4 }, { -8925, 10, -4 }, { 9154, 10, -4 }, { 14302, 10, -4 }, { -933, 10, -3 }, { -13557, 10, -4 }, { 7791, 10, -4 }, { 22276, 10, -4 }, { -16897, 10, -4 }, { -19136, 10, -4 }, { -7489, 10, -4 }, { 8755, 10, -4 }, { 14869, 10, -4 }, { 18183, 10, -4 }, { 197, 10, -2 }, { -13698, 10, -4 }, { -13973, 10, -4 }, { -6168, 10, -4 }, { 8659, 10, -4 }, { -4642, 10, -4 }, { -19611, 10, -4 }, { 9841, 10, -4 }, { -8207, 10, -4 }, { -15306, 10, -4 }, { 31582, 10, -4 }, { 24879, 10, -4 }, { 16685, 10, -4 }, { -21114, 10, -4 }, { 4907, 10, -4 }, { 15849, 10, -4 }, { 21774, 10, -4 }, { 24494, 10, -4 }, { -19348, 10, -4 }, { -18339, 10, -4 }, { -3358, 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 "0095E8CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 825542, 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 { 45733, 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 { "10693767 8 18202001057743302023", "10906281 52 17912375517511438704", "10940486 97 17331407467328836606", "1100329 8 18263630918105661970", "11297750 10 17039250164334233154", "114674 6 18124021588941745273", "11552529 35 17547269126264129874", "11578080 2 12491356805369799982", "12293681 160 18337964492511978568", "12403259 327 14149855798327069002", "12788726 201 18126295146954094809", "13004483 165 16454865772289009890", "13009979 54 17977940194433073002", "13149001 5 17978805819210800316", "133893 2 17025455300552310550", "140371 6 17762887776482792167", "14068700 675 18191851345616594490", "14114211 68 17823441381779930655", "14400156 260 18270694056306667193", "14784336 7 18409730621927697238", "15420108 30 17547022831844302204", "15775530 1 17403182989225575280", "15842332 3 17904212429336737872", "17138139 8 18410582777245152446", "17909252 39 17702962361249060430", "17980427 26 17981013600400651733", "18681886 176 17488743509992359309", "19319366 153 18262232330366649575", "20505436 4 17545642996180527884", "20775438 99 17698708535023432431", "21421861 104 18121797031952365097", "22182313 1 16902728216266333020", "22393880 68 18411979170250744989", "23558518 356 18050887444414033124", "25147074 1 17975146339802972552", "266924 1 18120385262990174772", "283562 15 18339371790139472188", "3380486 145 14812180716125463884", "3380486 77 18187644752010755696", "376196 1 17121396838367000977", "404807 78 17098346595288512419", "44802255 64 16372729308333385654", "484989 97 17971487439736240883", "513532 50 17988072413036553514", "6992083 37 17110438598282331394", "70251023 43 18130239184929732342", "7471813 234 18264476296054329131", "9925002 15 17687465668041371392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55051, 10, -2 }, { 912, 10, -2 }, { 604, 10, -2 }, { 234, 10, -2 }, { 1438, 10, -2 }, { 115, 10, -2 }, { 29, 10, -2 }, { -577, 10, -2 }, { 951, 10, -2 }, { -105, 10, -2 }, { -646, 10, -2 }, { -207, 10, -2 }, { -64, 10, -2 }, { -368, 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 { 118918, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 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, 48, 29, 41, 47, 15, 39, 25, 22, 31, 11, 17, 45, 6, 37, 44, 19, 32, 16, 21, 5, 28, 24, 7, 3, 42, 18, 26, 14, 13, 35, 34, 10, 40, 9, 23, 33, 8, 27, 30, 20, 46, 12, 36, 43, 38, 2, 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 { "35", "1 -0.11", "11 -0.02", "12 0.09", "13 0.28", "14 0.06", "15 -0.3", "16 0.05", "17 -0.15", "18 -0.15", "19 0.4", "2 -0.43", "20 0.18", "21 -0.15", "22 0.11", "23 0.66", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 0.28", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.7", "6 -0.57", "7 -0.62", "8 0.43", "9 0.01" } }, { 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 { "9", "1 1 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 7 acceptor", "3 4 6 9 cation", "5 4 6 9 15 16 rings", "6 11 12 17 18 21 22 rings", "6 7 19 24 25 26 27 rings", "7 4 5 8 9 11 12 13 rings" } } }, count { heavy-atom 28, 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 1 } } }