PC-Compound ::= { id { id cid 49789590 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 9, 13, 17, 25, 26, 6, 16, 20, 17, 19, 33, 18, 8, 9, 12, 11, 13, 10, 14, 17, 16, 18, 15, 27, 28, 15, 29, 30, 31, 32, 21, 22, 34, 35, 36, 23, 37, 24, 38, 25, 39, 25, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 5466, 10, -4 }, { -20404, 10, -4 }, { -72587, 10, -4 }, { 62949, 10, -4 }, { -19329, 10, -4 }, { 60598, 10, -4 }, { 22946, 10, -4 }, { 27839, 10, -4 }, { 9146, 10, -4 }, { 493, 10, -4 }, { 41674, 10, -4 }, { 28645, 10, -4 }, { 16853, 10, -4 }, { 6375, 10, -4 }, { 20195, 10, -4 }, { 51941, 10, -4 }, { -13843, 10, -4 }, { 47586, 10, -4 }, { -32879, 10, -4 }, { 7623, 10, -3 }, { -42745, 10, -4 }, { -36357, 10, -4 }, { -56088, 10, -4 }, { -49701, 10, -4 }, { -59566, 10, -4 }, { -75437, 10, -4 }, { 39347, 10, -4 }, { 15475, 10, -4 }, { 22, 10, -3 }, { 24478, 10, -4 }, { 52391, 10, -4 }, { 43032, 10, -4 }, { -12946, 10, -4 }, { 79091, 10, -4 }, { 83051, 10, -4 }, { 76258, 10, -4 }, { -40843, 10, -4 }, { -28758, 10, -4 }, { -63741, 10, -4 }, { -51701, 10, -4 }, { -86253, 10, -4 }, { -72895, 10, -4 }, { -70667, 10, -4 } }, y { { -5766, 10, -4 }, { 26267, 10, -4 }, { -12009, 10, -4 }, { -11617, 10, -4 }, { 4158, 10, -4 }, { -21386, 10, -4 }, { 7881, 10, -4 }, { -5302, 10, -4 }, { 7061, 10, -4 }, { 17927, 10, -4 }, { -9409, 10, -4 }, { 20399, 10, -4 }, { -13173, 10, -4 }, { 30276, 10, -4 }, { 31517, 10, -4 }, { -4156, 10, -4 }, { 16575, 10, -4 }, { -19987, 10, -4 }, { 41, 10, -4 }, { -9871, 10, -4 }, { 8891, 10, -4 }, { -12859, 10, -4 }, { 4842, 10, -4 }, { -16908, 10, -4 }, { -8058, 10, -4 }, { -25332, 10, -4 }, { 21709, 10, -4 }, { -23687, 10, -4 }, { 39184, 10, -4 }, { 41256, 10, -4 }, { 3956, 10, -4 }, { -26772, 10, -4 }, { -2953, 10, -4 }, { -19075, 10, -4 }, { -7816, 10, -4 }, { -1498, 10, -4 }, { 19018, 10, -4 }, { -19848, 10, -4 }, { 11771, 10, -4 }, { -27061, 10, -4 }, { -2677, 10, -3 }, { -26831, 10, -4 }, { -32734, 10, -4 } }, z { { -4355, 10, -4 }, { -6355, 10, -4 }, { 76, 10, -4 }, { 3059, 10, -4 }, { 1435, 10, -4 }, { -5866, 10, -4 }, { -44, 10, -4 }, { -2005, 10, -4 }, { -1593, 10, -4 }, { -446, 10, -4 }, { -1371, 10, -4 }, { 2864, 10, -4 }, { -4581, 10, -4 }, { 2448, 10, -4 }, { 4077, 10, -4 }, { 609, 10, -3 }, { -2145, 10, -4 }, { -8536, 10, -4 }, { 109, 10, -3 }, { 8434, 10, -4 }, { -3259, 10, -4 }, { 5099, 10, -4 }, { -3598, 10, -4 }, { 4759, 10, -4 }, { 411, 10, -4 }, { 4313, 10, -4 }, { 4082, 10, -4 }, { -6668, 10, -4 }, { 3523, 10, -4 }, { 6307, 10, -4 }, { 13227, 10, -4 }, { -15616, 10, -4 }, { 4929, 10, -4 }, { 13585, 10, -4 }, { 147, 10, -4 }, { 15456, 10, -4 }, { -6514, 10, -4 }, { 8505, 10, -4 }, { -6993, 10, -4 }, { 8009, 10, -4 }, { 3399, 10, -4 }, { 14861, 10, -4 }, { -22, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BA9600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71966, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45776, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10 15 18334870411785082730", "10076449 9 17821722867666683998", "10411042 1 18410009966289626580", "106641 1 18187089438777770746", "10670039 82 16128383696614574647", "11135609 99 18338233765102083927", "11409948 8 18335710378428171072", "11963148 33 18053105016931930570", "12107183 9 18189603008269139153", "12166972 35 17918269840264506749", "12516196 113 18407760356676874402", "12616971 3 17676490506524703477", "12760667 363 18408603678122184141", "13402501 40 18410854377907699239", "13533116 47 18262234401136608281", "13540713 4 18340225040911308773", "13673619 4 18202280299637315261", "13685833 64 18410572881661562139", "13782708 43 18202566164039044491", "13862211 1 18411981399228001210", "14123256 34 18410569596043378575", "14294032 229 16271102565606722421", "15183329 4 14836406947140954866", "15927050 60 17829893127697504836", "17492 89 18123187893003734787", "18335252 98 18334294293404214374", "1979834 28 17313376838242749718", "20028762 73 18259702285391926623", "20567600 70 18411983559448877754", "20771845 171 17844524414738515140", "21033648 29 17241910841405276698", "21049683 271 18411133607429352284", "21130935 74 18260546736107186251", "21267235 1 18409163320333609175", "21623969 137 17822010956175859494", "22149856 69 18041830818321637250", "22393880 68 18130798862745801689", "2260408 40 16878489241591128014", "23522609 53 18124278775246154476", "23559900 14 18412550881763778953", "249999 5 18190464853238814592", "2838139 119 9799399010604707224", "3004659 81 18060702779797209801", "329604 57 18341326769231891116", "335352 9 18411420644145429741", "3383291 50 18341894065724670467", "3421961 26 18335984181523054792", "4461854 278 17822004285549057927", "465052 167 18333728005131855310", "5104073 3 18186796968358105337", "5718773 13 18410857616988377591", "6138700 20 18342738525177583283", "636775 8 18263071275931452918", "8863177 126 18128807556846432843", "9709674 26 18198902497043021179", "9962374 69 18262807246610497831" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50252, 10, -2 }, { 1898, 10, -2 }, { 312, 10, -2 }, { 77, 10, -2 }, { 859, 10, -2 }, { 177, 10, -2 }, { -1, 10, -2 }, { -1784, 10, -2 }, { -247, 10, -2 }, { -55, 10, -2 }, { -6, 10, -2 }, { -34, 10, -2 }, { -11, 10, -2 }, { 125, 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 { 1118505, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2711, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 5, 17, 11, 3, 2, 14, 16, 9, 8, 4, 15, 6, 10, 7, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.28", "10 0.09", "12 -0.15", "13 -0.01", "14 -0.15", "15 -0.15", "16 -0.3", "17 0.54", "18 0.14", "19 0.12", "2 -0.57", "20 0.26", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 0.31", "40 0.15", "5 -0.55", "6 -0.71", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 8 9 13 rings", "5 4 6 11 16 18 rings", "6 19 21 22 23 24 25 rings", "6 7 9 10 12 14 15 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 2 } }