PC-Compounds ::= { { id { id cid 11507802 }, 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 }, element { o, n, n, n, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 7, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23 }, aid2 { 16, 5, 10, 16, 16, 21, 22, 6, 10, 6, 8, 10, 24, 25, 11, 12, 13, 14, 15, 13, 26, 14, 27, 28, 29, 17, 18, 19, 30, 20, 31, 23, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -41005, 10, -4 }, { -35621, 10, -4 }, { -56979, 10, -4 }, { -16966, 10, -4 }, { -39134, 10, -4 }, { -27806, 10, -4 }, { -14132, 10, -4 }, { 961, 10, -4 }, { 28267, 10, -4 }, { -21884, 10, -4 }, { 7942, 10, -4 }, { 715, 10, -3 }, { 21756, 10, -4 }, { 20965, 10, -4 }, { 42598, 10, -4 }, { -44598, 10, -4 }, { 47881, 10, -4 }, { 51128, 10, -4 }, { 61696, 10, -4 }, { 64943, 10, -4 }, { -61231, 10, -4 }, { -66155, 10, -4 }, { 70226, 10, -4 }, { -17166, 10, -4 }, { -16373, 10, -4 }, { 2942, 10, -4 }, { 1527, 10, -4 }, { 27297, 10, -4 }, { 25884, 10, -4 }, { 41373, 10, -4 }, { 47176, 10, -4 }, { 65811, 10, -4 }, { 71587, 10, -4 }, { -69493, 10, -4 }, { -53017, 10, -4 }, { -6467, 10, -3 }, { -62794, 10, -4 }, { -66824, 10, -4 }, { -76011, 10, -4 }, { 80983, 10, -4 } }, y { { -16171, 10, -4 }, { 4439, 10, -4 }, { -4269, 10, -4 }, { 15966, 10, -4 }, { 17418, 10, -4 }, { 24306, 10, -4 }, { -8698, 10, -4 }, { -6626, 10, -4 }, { -2869, 10, -4 }, { 3813, 10, -4 }, { -6336, 10, -4 }, { -5106, 10, -4 }, { -4434, 10, -4 }, { -3205, 10, -4 }, { -904, 10, -4 }, { -6236, 10, -4 }, { 11996, 10, -4 }, { -11908, 10, -4 }, { 13893, 10, -4 }, { -1001, 10, -3 }, { 761, 10, -3 }, { -15561, 10, -4 }, { 2891, 10, -4 }, { -14363, 10, -4 }, { -1516, 10, -3 }, { -7525, 10, -4 }, { -5337, 10, -4 }, { -4193, 10, -4 }, { -1998, 10, -4 }, { 20683, 10, -4 }, { -22032, 10, -4 }, { 23936, 10, -4 }, { -18576, 10, -4 }, { 5096, 10, -4 }, { 11512, 10, -4 }, { 15149, 10, -4 }, { -23904, 10, -4 }, { -18954, 10, -4 }, { -12313, 10, -4 }, { 4368, 10, -4 } }, z { { 8743, 10, -4 }, { 1926, 10, -4 }, { -3627, 10, -4 }, { 2196, 10, -4 }, { 3102, 10, -4 }, { 3004, 10, -4 }, { 847, 10, -4 }, { 461, 10, -4 }, { -241, 10, -4 }, { 1737, 10, -4 }, { 1235, 10, -3 }, { -11767, 10, -4 }, { 11993, 10, -4 }, { -12122, 10, -4 }, { -615, 10, -4 }, { 2528, 10, -4 }, { -124, 10, -4 }, { -1461, 10, -4 }, { -48, 10, -3 }, { -1816, 10, -4 }, { -11038, 10, -4 }, { -4272, 10, -4 }, { -1326, 10, -4 }, { -8055, 10, -4 }, { 9426, 10, -4 }, { 21914, 10, -4 }, { -21052, 10, -4 }, { 21348, 10, -4 }, { -21746, 10, -4 }, { 537, 10, -4 }, { -1851, 10, -4 }, { -98, 10, -4 }, { -2474, 10, -4 }, { -17764, 10, -4 }, { -17101, 10, -4 }, { -3904, 10, -4 }, { 1938, 10, -4 }, { -14653, 10, -4 }, { -808, 10, -4 }, { -1603, 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 "00AF985A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 736722, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 18271798069544848928", "10595046 47 18411419488608933034", "10968037 39 18409165524474784191", "11089746 13 17312822684171197716", "11315181 36 17895201016613558449", "11524674 6 15410894093737687215", "11963148 33 17988915686853083135", "12166972 35 18333453157596338980", "12236239 1 17967811639378419843", "12403259 415 17274811450671001968", "12516196 113 15574714703009335654", "12596602 18 17967813877235456592", "12916748 109 18411985758714550730", "13533116 47 17458897146645080378", "13685833 64 10879991371813738540", "13914758 101 16950556658520169685", "14123256 10 18201719565617772189", "14856354 85 15339119082841341613", "14933364 13 18412830183470706904", "15183329 4 18409732833762001938", "15537594 2 13470689217669144892", "17093844 174 8718824276242288607", "17844677 252 18341341024164990808", "17980427 23 18335430049659693197", "18222031 100 16081371847907352190", "18681886 176 18334008432268446803", "19489759 90 18113338604832028313", "20511986 3 17458609117479469699", "21065198 48 18187360974482629754", "21236236 1 18342460309790679129", "21267235 1 18410856607955542451", "21315759 40 16702303455559687558", "21315763 28 18411981343736252682", "21315764 268 18409443696469241796", "21521721 280 16056874780190375154", "21641784 216 16916806071354027632", "220451 1 9655574119706075952", "221357 26 18344143700742449632", "22224240 67 16515682278036682656", "23402539 116 18410290337153728919", "23536379 177 18412827967536692066", "23559900 14 18335415820300990449", "23569914 2 17690226739667435360", "23569943 247 17242726482203888362", "26918003 58 11818994084838501416", "300161 21 17530960268184448859", "329604 57 18060140933819611384", "34797466 226 17632304510149134564", "3633792 109 17531516595504287719", "4072396 5 14418126327714517472", "4073 2 17968103070807020746", "4325135 7 18060701701665544757", "54446538 1 18409730664682418728", "559249 180 9439402424108618529", "5969126 39 18272643555237321093", "59755656 215 18187366506591040746", "59755656 520 17748820843370364243", "7495541 125 17703788150020727930", "7808743 9 18126287437171976305", "9996256 80 18272652346354607790", "999808 66 12175615226984356373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44255, 10, -2 }, { 1861, 10, -2 }, { 164, 10, -2 }, { 98, 10, -2 }, { 87, 10, -2 }, { 65, 10, -2 }, { -3, 10, -2 }, { -51, 10, -2 }, { -276, 10, -2 }, { -117, 10, -2 }, { 13, 10, -2 }, { -15, 10, -2 }, { -13, 10, -2 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 956603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2437, 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, 25, 21, 22, 26, 30, 27, 23, 7, 15, 17, 8, 20, 5, 16, 24, 29, 13, 6, 14, 4, 28, 12, 18, 9, 19, 2, 10, 3, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.01", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "16 0.64", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.56", "20 -0.15", "21 0.3", "22 0.3", "23 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.66", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.34", "40 0.15", "5 -0.42", "7 0.32", "8 -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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 acceptor", "5 2 4 5 6 10 rings", "6 15 17 18 19 20 23 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 23, 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 1 } } }