PC-Compounds ::= { { id { id cid 24892038 }, 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 }, element { s, s, o, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 27, 30, 26, 30, 14, 16, 20, 24, 20, 25, 12, 14, 15, 16, 26, 38, 10, 26, 30, 12, 13, 16, 31, 32, 33, 14, 34, 35, 17, 18, 19, 36, 22, 37, 21, 28, 23, 39, 22, 29, 40, 27, 41, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 31, 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 }, conformers { { x { { 54243, 10, -4 }, { 2563, 10, -3 }, { -4205, 10, -3 }, { -12432, 10, -4 }, { 77495, 10, -4 }, { 95948, 10, -4 }, { -42516, 10, -4 }, { 24, 10, -4 }, { 17868, 10, -4 }, { 3169, 10, -3 }, { -23794, 10, -4 }, { -3584, 10, -3 }, { -27937, 10, -4 }, { -38275, 10, -4 }, { -52641, 10, -4 }, { -11514, 10, -4 }, { -55791, 10, -4 }, { -59382, 10, -4 }, { -65681, 10, -4 }, { 81637, 10, -4 }, { -72421, 10, -4 }, { -69273, 10, -4 }, { 76036, 10, -4 }, { 89479, 10, -4 }, { 100218, 10, -4 }, { 13417, 10, -4 }, { 60801, 10, -4 }, { -68879, 10, -4 }, { -83042, 10, -4 }, { 36984, 10, -4 }, { -21761, 10, -4 }, { -42773, 10, -4 }, { -32858, 10, -4 }, { -32778, 10, -4 }, { -19666, 10, -4 }, { -50834, 10, -4 }, { -5747, 10, -3 }, { -837, 10, -4 }, { 7803, 10, -3 }, { -74433, 10, -4 }, { 79594, 10, -4 }, { 80006, 10, -4 }, { 8893, 10, -3 }, { 90659, 10, -4 }, { 11017, 10, -3 }, { 100482, 10, -4 }, { 5678, 10, -3 }, { 57311, 10, -4 }, { -67046, 10, -4 }, { -79328, 10, -4 }, { -62696, 10, -4 }, { -91253, 10, -4 }, { -78933, 10, -4 }, { -87337, 10, -4 } }, y { { -16974, 10, -4 }, { -27364, 10, -4 }, { -14545, 10, -4 }, { -308, 10, -4 }, { 19324, 10, -4 }, { 13349, 10, -4 }, { -8539, 10, -4 }, { -2005, 10, -3 }, { -318, 10, -3 }, { -2641, 10, -4 }, { -21066, 10, -4 }, { -13431, 10, -4 }, { -2564, 10, -3 }, { -15479, 10, -4 }, { 1511, 10, -4 }, { -12438, 10, -4 }, { 7557, 10, -4 }, { 5285, 10, -4 }, { 17378, 10, -4 }, { 13842, 10, -4 }, { 21151, 10, -4 }, { 15105, 10, -4 }, { -157, 10, -4 }, { 20149, 10, -4 }, { 21924, 10, -4 }, { -15483, 10, -4 }, { -73, 10, -4 }, { 23715, 10, -4 }, { 31643, 10, -4 }, { -14566, 10, -4 }, { -29623, 10, -4 }, { -2014, 10, -3 }, { -5302, 10, -4 }, { -35457, 10, -4 }, { -25866, 10, -4 }, { 4765, 10, -4 }, { 1033, 10, -4 }, { -30115, 10, -4 }, { 20451, 10, -4 }, { 17933, 10, -4 }, { -4397, 10, -4 }, { -6578, 10, -4 }, { 28398, 10, -4 }, { 10713, 10, -4 }, { 19098, 10, -4 }, { 32186, 10, -4 }, { 6229, 10, -4 }, { 3891, 10, -4 }, { 34503, 10, -4 }, { 21892, 10, -4 }, { 19681, 10, -4 }, { 28608, 10, -4 }, { 4118, 10, -3 }, { 33397, 10, -4 } }, z { { 6422, 10, -4 }, { 6707, 10, -4 }, { -25726, 10, -4 }, { 1881, 10, -4 }, { -9169, 10, -4 }, { 4067, 10, -4 }, { -2666, 10, -4 }, { 484, 10, -3 }, { 3325, 10, -4 }, { 3765, 10, -4 }, { 4074, 10, -4 }, { 9255, 10, -4 }, { -9807, 10, -4 }, { -14132, 10, -4 }, { -2093, 10, -4 }, { 346, 10, -3 }, { 10076, 10, -4 }, { -13707, 10, -4 }, { 10631, 10, -4 }, { 3419, 10, -4 }, { -984, 10, -4 }, { -13153, 10, -4 }, { 5054, 10, -4 }, { -16881, 10, -4 }, { -65, 10, -2 }, { 4735, 10, -4 }, { 4491, 10, -4 }, { 23769, 10, -4 }, { -64, 10, -3 }, { 5487, 10, -4 }, { 10626, 10, -4 }, { 14462, 10, -4 }, { 1594, 10, -3 }, { -9449, 10, -4 }, { -16962, 10, -4 }, { 19315, 10, -4 }, { -23461, 10, -4 }, { 6017, 10, -4 }, { 11381, 10, -4 }, { -22291, 10, -4 }, { 14529, 10, -4 }, { -2923, 10, -4 }, { -24025, 10, -4 }, { -22316, 10, -4 }, { -10015, 10, -4 }, { -2674, 10, -4 }, { 12497, 10, -4 }, { -5101, 10, -4 }, { 23394, 10, -4 }, { 26483, 10, -4 }, { 31863, 10, -4 }, { 5934, 10, -4 }, { 2827, 10, -4 }, { -10566, 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 "017BD28600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 726758, 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 { 5079, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10533779 47 15502642777952990432", "10906281 52 18413108333747884266", "10930396 42 15864069871952745293", "11181472 205 18272376322387643714", "11386260 185 15625933279858794584", "11408170 132 17917997140644323042", "11578821 258 18191025815208083196", "12013929 112 18201169789188787702", "125118 31 18259703415879934666", "12539765 74 18411142438035009438", "12592606 108 10735882773093472804", "13383668 90 13758070771925953697", "13512321 179 17822300132588380844", "13627175 4 11167943558939291524", "150020 25 16128653072615632152", "15183329 4 17345744189117755171", "15276724 80 18263918856570004268", "15554971 5 18337379501045448434", "1577012 14 18409443700800904922", "16728433 281 17488754354442637953", "16991971 28 11455892456146379006", "16992610 120 13973417799421716459", "16994733 274 18334008424232543650", "1754908 1 14129059227530536928", "1754911 235 18131071554899825828", "195137 175 18342739615634656584", "2026 5 10880002354462274788", "21095123 293 18334858290359244516", "21814621 53 15214124285918819906", "23559900 14 16056011625077255379", "23576562 1 16987700463087329000", "24771293 8 18040997371423210230", "25025965 108 8214138521956648121", "3383291 50 8430315744955612240", "3711267 37 18334865987046257460", "393628 194 18261674873971220876", "4073 2 18260548930851948746", "4169191 19 18335135392868687596", "4339292 15 12895076194027432882", "44802255 64 17632577158873263031", "4516262 110 18263353712737769991", "4616759 239 14707213176359663405", "504579 68 16559032705668182578", "54039377 194 9799687104099978721", "5718773 13 10231755591629390162", "5874358 3 9295285019650004256", "5937810 71 18413109480714512088", "6201320 82 17914624865405454009", "6289498 60 18040990727156775904", "6328613 192 18342173358282097899", "636775 72 18260827077576689949", "6698420 124 17968662622571074682", "9953998 17 15068621578814493177", "9962374 69 10375867468992297170", "9980921 221 16128098832776721283", "9980921 7 18186795882152950309" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58168, 10, -2 }, { 3395, 10, -2 }, { 342, 10, -2 }, { 155, 10, -2 }, { 5896, 10, -2 }, { 48, 10, -2 }, { -35, 10, -2 }, { 394, 10, -1 }, { -32, 10, -1 }, { -74, 10, -2 }, { -8, 10, -2 }, { -239, 10, -2 }, { 33, 10, -2 }, { -413, 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 { 1209827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3344, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 114, 59, 51, 75, 200, 161, 179, 135, 165, 23, 85, 207, 228, 98, 189, 162, 97, 39, 233, 199, 88, 220, 42, 123, 177, 150, 178, 216, 191, 173, 171, 84, 180, 140, 125, 50, 118, 28, 104, 89, 188, 105, 215, 130, 66, 139, 48, 138, 142, 26, 182, 197, 143, 77, 73, 145, 157, 213, 158, 184, 103, 194, 181, 60, 160, 126, 128, 100, 93, 226, 137, 217, 63, 41, 208, 152, 64, 24, 193, 108, 91, 186, 224, 99, 229, 168, 163, 203, 111, 52, 109, 148, 45, 121, 101, 190, 44, 210, 185, 31, 119, 147, 96, 219, 169, 225, 33, 127, 18, 107, 230, 144, 170, 102, 196, 47, 198, 117, 149, 32, 11, 232, 70, 79, 151, 27, 53, 155, 92, 192, 195, 167, 71, 205, 183, 57, 231, 234, 164, 30, 68, 35, 212, 223, 136, 206, 113, 202, 132, 34, 227, 201, 36, 69, 43, 134, 146, 187, 55, 175, 37, 46, 174, 12, 86, 61, 14, 222, 76, 141, 154, 62, 74, 21, 112, 166, 81, 87, 82, 218, 20, 17, 2, 159, 29, 67, 115, 156, 49, 133, 129, 7, 211, 209, 19, 90, 58, 40, 8, 72, 78, 124, 5, 10, 116, 25, 65, 94, 221, 38, 6, 56, 106, 54, 172, 83, 4, 13, 80, 214, 131, 15, 153, 204, 22, 110, 176, 16, 95, 9, 120, 122, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.29", "10 -0.34", "11 0.06", "12 0.3", "13 0.06", "14 0.57", "15 0.12", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.08", "20 0.56", "21 -0.14", "22 -0.15", "24 0.28", "25 0.28", "26 0.44", "27 0.23", "28 0.14", "29 0.14", "3 -0.57", "30 0.43", "36 0.15", "37 0.15", "38 0.37", "4 -0.57", "40 0.15", "5 -0.56", "6 -0.56", "7 -0.48", "8 -0.49", "9 -0.34" } }, { 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 { 98, 10, -1 } }, { 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 { "10", "1 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 2 9 10 26 30 rings", "5 5 6 20 24 25 rings", "5 7 11 12 13 14 rings", "6 15 17 18 19 21 22 rings" } } }, count { heavy-atom 30, 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 6 } } }