PC-Compounds ::= { { id { id cid 20055548 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 8, 50, 22, 24, 24, 5, 8, 9, 15, 6, 10, 27, 7, 14, 28, 11, 13, 29, 12, 16, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 17, 19, 38, 18, 39, 40, 41, 42, 43, 23, 44, 45, 18, 21, 46, 47, 20, 48, 49, 22, 51, 52, 22, 53, 54, 55, 56, 57, 25, 26, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 6, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 11, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 12, bottom 4, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 19, bottom 17, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 20, bottom 21, below 54, parity clockwise, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -59364, 10, -4 }, { 50279, 10, -4 }, { 59568, 10, -4 }, { -35153, 10, -4 }, { -2786, 10, -3 }, { -13803, 10, -4 }, { -5284, 10, -4 }, { -49152, 10, -4 }, { -26941, 10, -4 }, { -3801, 10, -3 }, { -12381, 10, -4 }, { -51698, 10, -4 }, { 9057, 10, -4 }, { -6911, 10, -4 }, { -36708, 10, -4 }, { -50008, 10, -4 }, { 15448, 10, -4 }, { 7022, 10, -4 }, { 17734, 10, -4 }, { 32576, 10, -4 }, { 27984, 10, -4 }, { 37216, 10, -4 }, { -63664, 10, -4 }, { 60647, 10, -4 }, { 73705, 10, -4 }, { 85702, 10, -4 }, { -26527, 10, -4 }, { -14441, 10, -4 }, { -4288, 10, -4 }, { -26602, 10, -4 }, { -31606, 10, -4 }, { -37476, 10, -4 }, { -3638, 10, -3 }, { -6985, 10, -4 }, { -12027, 10, -4 }, { -56251, 10, -4 }, { -58423, 10, -4 }, { 8247, 10, -4 }, { -621, 10, -3 }, { -12818, 10, -4 }, { -42785, 10, -4 }, { -41639, 10, -4 }, { -27167, 10, -4 }, { -48494, 10, -4 }, { -42378, 10, -4 }, { 11786, 10, -4 }, { 6143, 10, -4 }, { 16069, 10, -4 }, { 14802, 10, -4 }, { -56869, 10, -4 }, { 34578, 10, -4 }, { 38373, 10, -4 }, { 31948, 10, -4 }, { 37342, 10, -4 }, { -65319, 10, -4 }, { -64556, 10, -4 }, { -71855, 10, -4 }, { 73696, 10, -4 }, { 74361, 10, -4 }, { 85335, 10, -4 }, { 86019, 10, -4 }, { 94991, 10, -4 } }, y { { 983, 10, -3 }, { -3963, 10, -4 }, { 12531, 10, -4 }, { 4401, 10, -4 }, { -7159, 10, -4 }, { -9709, 10, -4 }, { 3224, 10, -4 }, { 3677, 10, -4 }, { 17221, 10, -4 }, { -18539, 10, -4 }, { 15652, 10, -4 }, { -11595, 10, -4 }, { 1233, 10, -4 }, { -215, 10, -2 }, { 2111, 10, -4 }, { 10406, 10, -4 }, { -11377, 10, -4 }, { -23863, 10, -4 }, { 13808, 10, -4 }, { 10924, 10, -4 }, { -11643, 10, -4 }, { 172, 10, -4 }, { 8403, 10, -4 }, { 3142, 10, -4 }, { -2462, 10, -4 }, { 5075, 10, -4 }, { -4509, 10, -4 }, { -12213, 10, -4 }, { 5072, 10, -4 }, { 19817, 10, -4 }, { 25716, 10, -4 }, { -24139, 10, -4 }, { -25656, 10, -4 }, { 24748, 10, -4 }, { 15256, 10, -4 }, { -14643, 10, -4 }, { -15145, 10, -4 }, { -267, 10, -4 }, { -196, 10, -2 }, { -30647, 10, -4 }, { -67, 10, -2 }, { 10714, 10, -4 }, { 792, 10, -4 }, { 21219, 10, -4 }, { 6716, 10, -4 }, { -32075, 10, -4 }, { -27156, 10, -4 }, { 17752, 10, -4 }, { 21701, 10, -4 }, { 19131, 10, -4 }, { 781, 10, -3 }, { 20111, 10, -4 }, { -20874, 10, -4 }, { 4163, 10, -4 }, { -1784, 10, -4 }, { 14864, 10, -4 }, { 11109, 10, -4 }, { -181, 10, -3 }, { -12982, 10, -4 }, { 15644, 10, -4 }, { 4558, 10, -4 }, { 801, 10, -4 } }, z { { -6195, 10, -4 }, { -1221, 10, -4 }, { 11972, 10, -4 }, { -5269, 10, -4 }, { 1942, 10, -4 }, { -3596, 10, -4 }, { -1897, 10, -4 }, { 1628, 10, -4 }, { -3067, 10, -4 }, { 162, 10, -3 }, { -7828, 10, -4 }, { 2946, 10, -4 }, { -7636, 10, -4 }, { 342, 10, -3 }, { -20585, 10, -4 }, { 1539, 10, -3 }, { -1963, 10, -4 }, { -2329, 10, -4 }, { -5301, 10, -4 }, { -7084, 10, -4 }, { 2907, 10, -4 }, { 2708, 10, -4 }, { 21613, 10, -4 }, { 4204, 10, -4 }, { -925, 10, -4 }, { 4544, 10, -4 }, { 12539, 10, -4 }, { -14256, 10, -4 }, { 8915, 10, -4 }, { 7579, 10, -4 }, { -8196, 10, -4 }, { -7783, 10, -4 }, { 9781, 10, -4 }, { -4942, 10, -4 }, { -18773, 10, -4 }, { 12383, 10, -4 }, { -4958, 10, -4 }, { -18499, 10, -4 }, { 14208, 10, -4 }, { 2165, 10, -4 }, { -22877, 10, -4 }, { -25262, 10, -4 }, { -25742, 10, -4 }, { 14315, 10, -4 }, { 22314, 10, -4 }, { 3158, 10, -4 }, { -12761, 10, -4 }, { 481, 10, -3 }, { -12321, 10, -4 }, { -7555, 10, -4 }, { -17425, 10, -4 }, { -558, 10, -3 }, { 7066, 10, -4 }, { 12938, 10, -4 }, { 25195, 10, -4 }, { 30426, 10, -4 }, { 14884, 10, -4 }, { -11857, 10, -4 }, { 2045, 10, -4 }, { 1702, 10, -4 }, { 15478, 10, -4 }, { 644, 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 "013205FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 697804, 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 { 45764, 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 18113337496377109753", "10411042 1 17904482158096053867", "10675989 125 16456259957618882533", "10906281 52 18337690684152170270", "11315181 36 17989485234492460957", "11646440 116 18411142433243825544", "12091667 2 17022899055749184695", "12236239 1 17632578227676163855", "12507557 5 18113052736008984573", "12616971 3 17676491687060383198", "12741549 16 17385448726792279605", "12838862 33 18263343872076190373", "13140716 1 18263086685160286549", "13533116 47 17988923320080150470", "13540713 4 17899416381370901223", "13540713 5 17899428767639923031", "13668630 136 14418130700096869560", "13782708 43 13551460463454441880", "14251764 18 17968097555947095372", "14341114 176 18261959552719435114", "14849402 71 18266463281797958224", "14933364 13 18342175575292239944", "15021287 119 17240482541715376894", "15163728 17 15481005402466486881", "15183329 4 18411132524943852882", "15196674 1 18334859471358517869", "15461852 350 17489581294913731157", "18222031 100 7853572379239339886", "18681886 176 18336539516947411472", "19489759 90 14996280306117719589", "2026 5 12036543404799972928", "21033648 29 17988629849116903298", "21130935 74 18342176665813812170", "21267235 1 18187932806365271198", "21756936 100 17918277541636662091", "21781055 127 18056789596893332092", "22224240 67 18410573989536316747", "23198884 109 16559029398047498782", "23402539 116 18411131467690801783", "23522609 53 18043841799035108796", "23536379 177 16415479342184967830", "23559900 14 18337382833465049876", "23576562 1 12031200898604577641", "2838139 119 17132111368525593544", "3009799 131 11527943453093402034", "3178227 256 18114191834608939960", "335352 9 18334855043210312780", "350125 39 18334576862953981564", "3545911 37 18408884032191564910", "392239 28 18410295826190563401", "4093350 32 17274830099894222622", "4098825 35 16271936952322536996", "5104073 3 18262524830392163632", "5385378 56 18340211787074366762", "57527293 21 16590593139277278313", "5758199 1 18343866610932213546", "59682541 35 18114186366640662928", "59755656 215 18411983534048462622", "59755656 520 18202560683444594846", "7226269 152 18273778246177184672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51746, 10, -2 }, { 1843, 10, -2 }, { 189, 10, -2 }, { 124, 10, -2 }, { 2792, 10, -2 }, { 69, 10, -2 }, { -17, 10, -2 }, { -479, 10, -2 }, { -656, 10, -2 }, { -94, 10, -2 }, { 1, 10, -2 }, { -187, 10, -2 }, { -42, 10, -2 }, { -8, 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 { 1088883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2892, 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, 4, 3, 5, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.68", "13 0.14", "17 -0.28", "18 0.14", "2 -0.43", "21 -0.29", "22 0.42", "24 0.66", "25 0.06", "3 -0.57", "50 0.4", "53 0.15", "8 0.28" } }, { 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 { "9", "1 1 acceptor", "1 1 donor", "1 23 hydrophobe", "1 26 hydrophobe", "1 3 acceptor", "5 4 5 8 10 12 rings", "6 13 17 19 20 21 22 rings", "6 4 5 6 7 9 11 rings", "6 6 7 13 14 17 18 rings" } } }, count { heavy-atom 26, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }