PC-Compounds ::= { { id { id cid 24686765 }, 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 }, element { o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 9, 26, 29, 5, 6, 33, 9, 13, 36, 8, 9, 30, 7, 31, 32, 10, 34, 35, 11, 12, 14, 15, 20, 37, 21, 38, 16, 17, 24, 39, 25, 40, 18, 41, 19, 42, 22, 27, 22, 28, 23, 43, 23, 44, 45, 46, 26, 47, 26, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 8, bottom 9, below 30, parity any, 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 }, conformers { { x { { 23752, 10, -4 }, { -77378, 10, -4 }, { -385, 10, -3 }, { 26369, 10, -4 }, { 5179, 10, -4 }, { -16867, 10, -4 }, { -26561, 10, -4 }, { 2633, 10, -4 }, { 19487, 10, -4 }, { -39991, 10, -4 }, { -2245, 10, -4 }, { 5161, 10, -4 }, { 39736, 10, -4 }, { -42671, 10, -4 }, { -49877, 10, -4 }, { 45037, 10, -4 }, { 47607, 10, -4 }, { 5821, 10, -3 }, { 60778, 10, -4 }, { -4592, 10, -4 }, { 2813, 10, -4 }, { 66079, 10, -4 }, { -2065, 10, -4 }, { -55234, 10, -4 }, { -62442, 10, -4 }, { -6512, 10, -3 }, { 63874, 10, -4 }, { 69197, 10, -4 }, { -8702, 10, -3 }, { 3779, 10, -4 }, { -15732, 10, -4 }, { -21326, 10, -4 }, { 13, 10, -4 }, { -22379, 10, -4 }, { -27603, 10, -4 }, { 21434, 10, -4 }, { -4164, 10, -4 }, { 8981, 10, -4 }, { -35046, 10, -4 }, { -47897, 10, -4 }, { 38914, 10, -4 }, { 44127, 10, -4 }, { -8354, 10, -4 }, { 4789, 10, -4 }, { 76347, 10, -4 }, { -3883, 10, -4 }, { -57262, 10, -4 }, { -69652, 10, -4 }, { 71406, 10, -4 }, { 56089, 10, -4 }, { 68532, 10, -4 }, { 6641, 10, -3 }, { 67928, 10, -4 }, { 79848, 10, -4 }, { -83811, 10, -4 }, { -89552, 10, -4 }, { -96173, 10, -4 } }, y { { -9804, 10, -4 }, { 18366, 10, -4 }, { -1217, 10, -4 }, { 424, 10, -3 }, { -6769, 10, -4 }, { 1783, 10, -4 }, { 7553, 10, -4 }, { -21481, 10, -4 }, { -449, 10, -3 }, { 10416, 10, -4 }, { -29599, 10, -4 }, { -26909, 10, -4 }, { 8711, 10, -4 }, { 22928, 10, -4 }, { 576, 10, -4 }, { 17628, 10, -4 }, { 4207, 10, -4 }, { 22038, 10, -4 }, { 8618, 10, -4 }, { -43145, 10, -4 }, { -40456, 10, -4 }, { 17533, 10, -4 }, { -48573, 10, -4 }, { 256, 10, -2 }, { 3248, 10, -4 }, { 15759, 10, -4 }, { 31577, 10, -4 }, { 3802, 10, -4 }, { 7858, 10, -4 }, { -1372, 10, -4 }, { 9021, 10, -4 }, { -7269, 10, -4 }, { 7484, 10, -4 }, { 16739, 10, -4 }, { 558, 10, -4 }, { 8007, 10, -4 }, { -2573, 10, -3 }, { -20694, 10, -4 }, { 30671, 10, -4 }, { -9216, 10, -4 }, { 21135, 10, -4 }, { -2701, 10, -4 }, { -49478, 10, -4 }, { -44684, 10, -4 }, { 20981, 10, -4 }, { -59122, 10, -4 }, { 35362, 10, -4 }, { -4844, 10, -4 }, { 38076, 10, -4 }, { 38103, 10, -4 }, { 26077, 10, -4 }, { 8989, 10, -4 }, { -6979, 10, -4 }, { 5566, 10, -4 }, { -803, 10, -4 }, { 5161, 10, -4 }, { 11667, 10, -4 } }, z { { 14576, 10, -4 }, { -8026, 10, -4 }, { 9423, 10, -4 }, { -4036, 10, -4 }, { -555, 10, -4 }, { 3555, 10, -4 }, { 13969, 10, -4 }, { -3113, 10, -4 }, { 4356, 10, -4 }, { 8156, 10, -4 }, { 7127, 10, -4 }, { -15711, 10, -4 }, { -2749, 10, -4 }, { 2601, 10, -4 }, { 8275, 10, -4 }, { -12074, 10, -4 }, { 7849, 10, -4 }, { -10803, 10, -4 }, { 9121, 10, -4 }, { 4771, 10, -4 }, { -18069, 10, -4 }, { -205, 10, -4 }, { -7828, 10, -4 }, { -2836, 10, -4 }, { 2839, 10, -4 }, { -2716, 10, -4 }, { -20769, 10, -4 }, { 20446, 10, -4 }, { -7573, 10, -4 }, { -10018, 10, -4 }, { -4624, 10, -4 }, { -753, 10, -4 }, { 13105, 10, -4 }, { 18301, 10, -4 }, { 22373, 10, -4 }, { -12094, 10, -4 }, { 17096, 10, -4 }, { -23766, 10, -4 }, { 2429, 10, -4 }, { 12557, 10, -4 }, { -20351, 10, -4 }, { 15398, 10, -4 }, { 12753, 10, -4 }, { -27876, 10, -4 }, { 77, 10, -3 }, { -966, 10, -3 }, { -7155, 10, -4 }, { 3255, 10, -4 }, { -16184, 10, -4 }, { -24866, 10, -4 }, { -29005, 10, -4 }, { 29674, 10, -4 }, { 21905, 10, -4 }, { 186, 10, -2 }, { -13461, 10, -4 }, { 2736, 10, -4 }, { -12221, 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 "0178B0AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 875039, 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 { 40596, 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 { "102385 1 8211557972002049097", "11443803 9 18339065068975309034", "11621639 307 17465393306277287756", "11719270 70 18340763750089462139", "11823591 26 18341606018787775151", "11991303 11 18339927120556997782", "12107183 9 18334007282151011842", "12342043 65 13768749185693744856", "12516196 113 8862938372958841416", "12788726 201 18050283962432635866", "12977781 61 17751104468876032627", "13150687 139 18272095972033332766", "13540713 5 18043524131270138866", "13782708 43 11383820551114488025", "13911987 19 18343029899742610209", "13968360 50 18340764849743826339", "14040221 304 18336538357791675701", "14118638 360 17916861306721335281", "14190465 44 18267855267702297080", "14294032 229 18269848677561394619", "14347424 109 17312818287011611448", "15131766 46 17025730436585158900", "15961568 22 18113904827609435485", "16992787 43 9078528444471112418", "19301679 30 8430055168962651440", "19304144 158 18262230024744671381", "20554085 129 18059278907839064226", "23559900 14 17837488554001036955", "249057 3 18341335522955651114", "3103668 31 17983852561183957215", "312425 54 15430320269398873752", "3411729 13 18335700486195919387", "4058900 60 18339934718316701619", "439807 62 12175625074875243657", "504843 32 18335706099860892227", "5219985 13 18410293614118570318", "5219985 9 8790884081608222506", "6327066 14 18335988652552082236", "6898599 12 18123196959478983556" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57511, 10, -2 }, { 212, 10, -1 }, { 499, 10, -2 }, { 157, 10, -2 }, { 1465, 10, -2 }, { 796, 10, -2 }, { -16, 10, -2 }, { -2701, 10, -2 }, { -186, 10, -2 }, { -21, 10, -2 }, { -255, 10, -2 }, { -222, 10, -2 }, { 4, 10, -2 }, { -139, 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 { 12216, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3211, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 134, 42, 7, 128, 126, 70, 61, 101, 29, 156, 48, 122, 31, 92, 58, 62, 108, 160, 66, 38, 107, 50, 52, 59, 6, 71, 19, 159, 49, 119, 142, 109, 117, 133, 47, 145, 161, 106, 13, 69, 124, 84, 102, 89, 90, 93, 153, 162, 88, 123, 114, 33, 77, 20, 51, 63, 82, 113, 83, 17, 154, 68, 95, 116, 152, 149, 100, 9, 138, 163, 34, 44, 125, 12, 40, 64, 78, 76, 54, 60, 135, 115, 80, 27, 72, 74, 97, 14, 130, 73, 104, 86, 98, 157, 39, 65, 10, 151, 25, 41, 53, 121, 46, 24, 32, 94, 148, 5, 136, 56, 43, 120, 16, 30, 21, 55, 139, 35, 11, 118, 96, 2, 150, 87, 131, 158, 28, 45, 103, 132, 111, 144, 8, 22, 155, 4, 75, 3, 26, 127, 140, 15, 36, 137, 99, 147, 81, 37, 57, 146, 112, 110, 129, 23, 67, 105, 79, 143, 141, 18, 91, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.14", "28 0.14", "29 0.28", "3 -0.9", "33 0.36", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.47", "6 0.27", "7 0.14", "8 -0.14", "9 0.57" } }, { 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 { 9, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "6 10 14 15 24 25 26 rings", "6 13 16 17 18 19 22 rings", "6 8 11 12 20 21 23 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }