PC-Compounds ::= { { id { id cid 24818137 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26 }, aid2 { 11, 15, 13, 23, 14, 24, 18, 25, 19, 10, 10, 12, 15, 15, 19, 27, 25, 12, 13, 14, 16, 17, 20, 28, 21, 29, 19, 22, 23, 30, 24, 31, 26, 32, 33, 34, 26, 35 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -6293, 10, -4 }, { -42892, 10, -4 }, { -45783, 10, -4 }, { 41186, 10, -4 }, { 18253, 10, -4 }, { 73889, 10, -4 }, { 54438, 10, -4 }, { -8369, 10, -4 }, { 13939, 10, -4 }, { 61235, 10, -4 }, { -22044, 10, -4 }, { -21155, 10, -4 }, { -33547, 10, -4 }, { -329, 10, -2 }, { 267, 10, -4 }, { -37005, 10, -4 }, { -32408, 10, -4 }, { 36824, 10, -4 }, { 22152, 10, -4 }, { -49262, 10, -4 }, { -45853, 10, -4 }, { 47469, 10, -4 }, { -52423, 10, -4 }, { -53604, 10, -4 }, { 54764, 10, -4 }, { 5912, 10, -3 }, { 18666, 10, -4 }, { -31483, 10, -4 }, { -23548, 10, -4 }, { -55073, 10, -4 }, { -49445, 10, -4 }, { 46956, 10, -4 }, { -60655, 10, -4 }, { -64255, 10, -4 }, { 6939, 10, -3 } }, y { { 15409, 10, -4 }, { 16335, 10, -4 }, { -9726, 10, -4 }, { 2447, 10, -4 }, { -24433, 10, -4 }, { 14833, 10, -4 }, { 25007, 10, -4 }, { -10356, 10, -4 }, { -1261, 10, -4 }, { 14321, 10, -4 }, { 863, 10, -3 }, { -5132, 10, -4 }, { 16928, 10, -4 }, { -14042, 10, -4 }, { -448, 10, -4 }, { 26377, 10, -4 }, { -27787, 10, -4 }, { -10424, 10, -4 }, { -12808, 10, -4 }, { 31946, 10, -4 }, { -322, 10, -2 }, { -19133, 10, -4 }, { 25504, 10, -4 }, { -20837, 10, -4 }, { 1949, 10, -4 }, { -11099, 10, -4 }, { 7746, 10, -4 }, { 2899, 10, -3 }, { -33986, 10, -4 }, { 39679, 10, -4 }, { -42387, 10, -4 }, { -29928, 10, -4 }, { 26244, 10, -4 }, { -19048, 10, -4 }, { -14468, 10, -4 } }, z { { -267, 10, -4 }, { -9837, 10, -4 }, { 541, 10, -4 }, { -137, 10, -4 }, { -7, 10, -4 }, { 31, 10, -4 }, { -105, 10, -4 }, { 106, 10, -4 }, { -278, 10, -4 }, { -44, 10, -4 }, { -1, 10, -4 }, { 184, 10, -4 }, { 8, 10, -4 }, { 442, 10, -4 }, { -131, 10, -4 }, { 9389, 10, -4 }, { 631, 10, -4 }, { -138, 10, -4 }, { -213, 10, -4 }, { 5026, 10, -4 }, { 862, 10, -4 }, { -65, 10, -4 }, { -6709, 10, -4 }, { 796, 10, -4 }, { -65, 10, -4 }, { -19, 10, -4 }, { -417, 10, -4 }, { 18311, 10, -4 }, { 612, 10, -4 }, { 9838, 10, -4 }, { 1053, 10, -4 }, { -48, 10, -4 }, { -13664, 10, -4 }, { 902, 10, -4 }, { 44, 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 "017AB1D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 32477, 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 { 60996, 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 { "10050765 1 18338798905663094034", "10411042 1 18122626322025199595", "10595046 47 18408602591363959850", "10669705 176 18411986871511968556", "10835480 77 18411694366421269300", "10906281 52 17631178481140234297", "11101153 10 18265615562015350589", "12107183 9 17975689490078946962", "12616971 3 16733277776266915094", "12788726 201 18335132125211686819", "12821665 9 18336548316892562237", "12925494 130 18342733018444428449", "13073987 5 18408602569962820514", "13631057 29 18339076094631253739", "14415360 78 18119516653891633653", "15131766 46 15407774904083092611", "15196674 1 18410575072353235430", "1577012 14 18187085045178973468", "15778101 99 18411985723927739360", "16087824 20 18409729523186410765", "17844677 252 18411426119985878722", "17980427 23 17894640265825902726", "19427546 20 18408604786186778015", "20511986 3 18041549269829569111", "21033648 144 18335975376855864420", "21033648 29 17702928293099210338", "21236236 1 18411136927074249991", "21304303 282 13408448029479921791", "23559900 14 18126286342224217350", "2747138 104 18190473842024863226", "283562 15 18335419093520185987", "32027 91 17769953285284588886", "34797466 226 17917722335356152100", "350125 39 18412547639210669985", "4073 2 18259990375097827266", "4214541 1 18410012104813854015", "4325135 7 18338799026391092318", "497634 4 18334010605622106223", "5104073 3 18261392222252690026", "5283173 99 18410291393504381753", "550186 72 18340206413795875325", "5969126 39 18271516607289854111" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48876, 10, -2 }, { 1727, 10, -2 }, { 385, 10, -2 }, { 68, 10, -2 }, { 2401, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 495, 10, -2 }, { -22, 10, -2 }, { -564, 10, -2 }, { 25, 10, -2 }, { -47, 10, -2 }, { 21, 10, -2 }, { 4, 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 { 1076675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2663, 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, 20, 36, 32, 30, 8, 5, 21, 23, 28, 25, 13, 19, 29, 31, 35, 11, 22, 6, 33, 24, 10, 12, 26, 34, 16, 15, 9, 14, 17, 27, 3, 18, 2, 7, 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 -0.08", "10 0.96", "11 0.04", "12 0.23", "13 0.14", "14 0.14", "15 0.44", "16 -0.15", "17 -0.15", "18 0.05", "19 0.71", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 -0.01", "25 0.22", "26 -0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.28", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.57", "9 -0.49" } }, { 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 { 6, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 1 8 11 12 15 rings", "5 2 13 16 20 23 rings", "5 3 14 17 21 24 rings", "5 4 18 22 25 26 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 3 } } }