PC-Compounds ::= { { 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 "2012.11.26" }, value slist { "10 15 18342444951683798890", "10076449 9 17846786179387263078", "10411042 1 18411420583873488340", "106641 1 18201995547975032794", "10670039 82 16081360835584838199", "11135609 99 18339081595941281623", "11409948 8 18341604984818729792", "11963148 33 18047749592145777098", "12107183 9 18199481978510785745", "12166972 35 17894354392913522045", "12516196 113 18413670193021464738", "12616971 3 17703788163311876853", "12760667 363 18412826872219700685", "13402501 40 18410576171401100839", "13533116 47 18270965773296632857", "13540713 4 18337090320375617509", "13673619 4 18186804686361276445", "13685833 64 18410857668058058011", "13782708 43 18186518821896424843", "13862211 1 18409449150934789050", "14123256 34 18410860953739837327", "14294032 229 16226872343852452725", "15183329 4 14779264198269043794", "15927050 60 17838615918512872004", "17492 89 18121781905394618115", "18335252 98 18343021069949232238", "1979834 28 17346325890307411222", "20028762 73 18273497887850403167", "20567600 70 18409446990418565818", "20771845 171 17823984631293560004", "21033648 29 17273676698699366938", "21049683 271 18410296943505124188", "21130935 74 18272653437165791307", "21267235 1 18412267228773918935", "21623969 137 17846498089443745574", "22149856 69 18059023791450857346", "22393880 68 18114170935514043353", "2260408 40 16916522358113214414", "23522609 53 18120691021560081132", "23559900 14 18408879668273209737", "249999 5 18198620132845492096", "2838139 119 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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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, 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 "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 { "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 } } }