PC-Compounds ::= { { id { id cid 69220254 }, 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 }, element { o, o, n, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 6, 27, 24, 29, 9, 12, 33, 8, 9, 8, 10, 8, 11, 30, 9, 10, 14, 15, 16, 17, 13, 31, 32, 20, 21, 18, 34, 19, 35, 22, 36, 23, 37, 19, 38, 39, 24, 40, 26, 41, 25, 42, 25, 43, 28, 44, 28, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 11, 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 }, conformers { { x { { 11271, 10, -4 }, { -42577, 10, -4 }, { 10385, 10, -4 }, { 1003, 10, -3 }, { 25813, 10, -4 }, { 9413, 10, -4 }, { 26508, 10, -4 }, { 15469, 10, -4 }, { 15782, 10, -4 }, { 31323, 10, -4 }, { -5389, 10, -4 }, { -2725, 10, -4 }, { -13004, 10, -4 }, { 32348, 10, -4 }, { 42053, 10, -4 }, { -9272, 10, -4 }, { -15048, 10, -4 }, { 43058, 10, -4 }, { 47914, 10, -4 }, { -23151, 10, -4 }, { -12386, 10, -4 }, { -22817, 10, -4 }, { -28592, 10, -4 }, { -32682, 10, -4 }, { -32476, 10, -4 }, { -21916, 10, -4 }, { 24718, 10, -4 }, { -32065, 10, -4 }, { -51984, 10, -4 }, { 14374, 10, -4 }, { -4889, 10, -4 }, { -3402, 10, -4 }, { 16905, 10, -4 }, { 28753, 10, -4 }, { 46039, 10, -4 }, { -1845, 10, -4 }, { -12297, 10, -4 }, { 47583, 10, -4 }, { 56268, 10, -4 }, { -23721, 10, -4 }, { -4564, 10, -4 }, { -25842, 10, -4 }, { -36116, 10, -4 }, { -43021, 10, -4 }, { -21432, 10, -4 }, { 25493, 10, -4 }, { 27787, 10, -4 }, { 31492, 10, -4 }, { -39135, 10, -4 }, { -59126, 10, -4 }, { -57707, 10, -4 }, { -47167, 10, -4 } }, y { { 33517, 10, -4 }, { -8095, 10, -4 }, { -17988, 10, -4 }, { 433, 10, -3 }, { 12036, 10, -4 }, { 27258, 10, -4 }, { -10789, 10, -4 }, { 13643, 10, -4 }, { -7817, 10, -4 }, { -216, 10, -4 }, { 2757, 10, -3 }, { -17232, 10, -4 }, { -21507, 10, -4 }, { -23559, 10, -4 }, { -2808, 10, -4 }, { 28161, 10, -4 }, { 27267, 10, -4 }, { -25868, 10, -4 }, { -15478, 10, -4 }, { -12714, 10, -4 }, { -34266, 10, -4 }, { 28448, 10, -4 }, { 27554, 10, -4 }, { -16678, 10, -4 }, { 28145, 10, -4 }, { -3823, 10, -3 }, { 37548, 10, -4 }, { -29436, 10, -4 }, { -12793, 10, -4 }, { 33683, 10, -4 }, { -7279, 10, -4 }, { -24074, 10, -4 }, { -24586, 10, -4 }, { -31925, 10, -4 }, { 5153, 10, -4 }, { 2838, 10, -3 }, { 26668, 10, -4 }, { -35721, 10, -4 }, { -17197, 10, -4 }, { -278, 10, -3 }, { -41242, 10, -4 }, { 28892, 10, -4 }, { 27266, 10, -4 }, { 2834, 10, -3 }, { -48171, 10, -4 }, { 42689, 10, -4 }, { 4457, 10, -3 }, { 28962, 10, -4 }, { -33162, 10, -4 }, { -4682, 10, -4 }, { -21331, 10, -4 }, { -14946, 10, -4 } }, z { { 1467, 10, -3 }, { -4665, 10, -4 }, { 16716, 10, -4 }, { 9267, 10, -4 }, { -7231, 10, -4 }, { 1837, 10, -4 }, { 95, 10, -4 }, { 1269, 10, -4 }, { 8454, 10, -4 }, { -7796, 10, -4 }, { -1802, 10, -4 }, { 2229, 10, -3 }, { 12183, 10, -4 }, { -578, 10, -4 }, { -16289, 10, -4 }, { -15186, 10, -4 }, { 8255, 10, -4 }, { -9153, 10, -4 }, { -17017, 10, -4 }, { 8406, 10, -4 }, { 6579, 10, -4 }, { -18513, 10, -4 }, { 493, 10, -3 }, { -975, 10, -4 }, { -8455, 10, -4 }, { -2803, 10, -4 }, { 16402, 10, -4 }, { -658, 10, -3 }, { -14311, 10, -4 }, { -5589, 10, -4 }, { 2636, 10, -3 }, { 30844, 10, -4 }, { 20801, 10, -4 }, { 5341, 10, -4 }, { -22549, 10, -4 }, { -23117, 10, -4 }, { 18748, 10, -4 }, { -9722, 10, -4 }, { -23742, 10, -4 }, { 12765, 10, -4 }, { 9458, 10, -4 }, { -28934, 10, -4 }, { 12757, 10, -4 }, { -11044, 10, -4 }, { -7155, 10, -4 }, { 26027, 10, -4 }, { 8586, 10, -4 }, { 16663, 10, -4 }, { -13913, 10, -4 }, { -1607, 10, -3 }, { -10526, 10, -4 }, { -2391, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0420379E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1037053, 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 { 45844, 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 { "10764073 3 17902191763800309488", "10930396 42 17475218577038742904", "11513181 2 18057594559542207423", "11578080 2 17918273147763682954", "12788726 201 18335990757672002882", "13122387 1 16969127148157450375", "13149001 5 18341609266189655240", "1361 2 15744166315888253431", "14114206 34 18050546474711731141", "14251757 5 18337402543017224070", "14537116 161 18192686013298844239", "15210252 30 17459186450867110749", "15815584 197 17829607619509100962", "17093844 170 18118951731919890737", "17492 54 17898283906196448501", "17909252 39 18270969062755992342", "19311894 1 17982453698265213583", "19930381 70 17546448242308378375", "20600515 1 16809243219187270004", "20764821 26 17980487758738087399", "20775438 99 17910356741242688095", "21304303 94 17691399711902684679", "21344244 181 17911249316565982383", "221357 26 18409450289016947487", "23419403 2 17560222670709415954", "238 59 16823613978028072327", "238918 7 17909532201826753656", "24941158 1 16986845030219165425", "26353 1 18192445262252226974", "35225 105 18119514458645270087", "4066623 53 18190720081205493383", "463206 1 17472946556001387493", "5081480 168 18050876560455091215", "5171179 24 18271811280600864352", "563151 97 17896058593915972678", "6287921 2 17184487940486456371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 81, 10, -1 }, { 591, 10, -2 }, { 179, 10, -2 }, { 165, 10, -2 }, { 174, 10, -2 }, { 13, 10, -2 }, { -449, 10, -2 }, { -504, 10, -2 }, { -301, 10, -2 }, { 73, 10, -2 }, { 36, 10, -2 }, { 31, 10, -2 }, { 141, 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 { 1246487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3074, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 99, 28, 128, 124, 77, 55, 144, 108, 53, 45, 75, 65, 116, 76, 135, 91, 82, 80, 93, 17, 30, 32, 62, 136, 106, 149, 111, 118, 140, 40, 10, 148, 139, 142, 67, 121, 38, 74, 104, 89, 31, 78, 117, 138, 120, 23, 92, 2, 4, 125, 133, 107, 21, 95, 141, 100, 132, 72, 126, 14, 137, 87, 68, 146, 98, 105, 58, 109, 25, 22, 49, 42, 134, 27, 60, 143, 97, 85, 96, 26, 59, 147, 19, 71, 37, 113, 3, 115, 35, 110, 112, 114, 39, 64, 81, 46, 83, 24, 88, 103, 122, 44, 41, 43, 48, 131, 61, 123, 56, 127, 33, 8, 9, 145, 84, 52, 90, 51, 20, 79, 73, 54, 36, 50, 34, 57, 15, 69, 94, 11, 63, 102, 7, 6, 130, 86, 70, 16, 119, 66, 101, 18, 47, 13, 29, 129, 12, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 0.31", "11 -0.14", "12 0.51", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 0.28", "3 -0.87", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.62", "6 0.57", "8 0.48", "9 0.41" } }, { 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 { 7, 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 2 acceptor", "1 3 donor", "3 3 4 9 cation", "3 4 5 8 cation", "6 11 16 17 22 23 25 rings", "6 13 20 21 24 26 28 rings", "6 4 5 7 8 9 10 rings", "6 7 10 14 15 18 19 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 8 } } }