PC-Compounds ::= { { id { id cid 60355346 }, 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 }, element { br, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 13, 17, 7, 13, 27, 8, 9, 28, 8, 11, 8, 10, 26, 11, 15, 29, 30, 31, 16, 13, 14, 32, 33, 17, 34, 35, 18, 36, 19, 37, 20, 19, 38, 39, 21, 22, 23, 40, 24, 41, 25, 42, 25, 43 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 10, below 26, 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 }, conformers { { x { { 50835, 10, -4 }, { -3566, 10, -3 }, { -9761, 10, -4 }, { -28696, 10, -4 }, { -3581, 10, -4 }, { -13335, 10, -4 }, { -28474, 10, -4 }, { -1526, 10, -3 }, { 6555, 10, -4 }, { -3196, 10, -3 }, { 212, 10, -4 }, { -31597, 10, -4 }, { -32311, 10, -4 }, { -17629, 10, -4 }, { 20308, 10, -4 }, { 789, 10, -3 }, { -7097, 10, -4 }, { 27796, 10, -4 }, { 21717, 10, -4 }, { 6916, 10, -4 }, { 11851, 10, -4 }, { 15073, 10, -4 }, { 24943, 10, -4 }, { 28165, 10, -4 }, { 331, 10, -2 }, { -36244, 10, -4 }, { -25844, 10, -4 }, { -2555, 10, -4 }, { -41878, 10, -4 }, { -31998, 10, -4 }, { -24795, 10, -4 }, { -34924, 10, -4 }, { -38756, 10, -4 }, { -14722, 10, -4 }, { -17808, 10, -4 }, { 25003, 10, -4 }, { 3261, 10, -4 }, { 38554, 10, -4 }, { 27803, 10, -4 }, { 5784, 10, -4 }, { 11374, 10, -4 }, { 28648, 10, -4 }, { 34384, 10, -4 } }, y { { 15661, 10, -4 }, { 3511, 10, -4 }, { 24303, 10, -4 }, { 2527, 10, -4 }, { -14696, 10, -4 }, { -25554, 10, -4 }, { -11867, 10, -4 }, { -17576, 10, -4 }, { -21252, 10, -4 }, { -16133, 10, -4 }, { -27956, 10, -4 }, { 24157, 10, -4 }, { 905, 10, -3 }, { 29197, 10, -4 }, { -21874, 10, -4 }, { -35794, 10, -4 }, { 25426, 10, -4 }, { -29719, 10, -4 }, { -36565, 10, -4 }, { 23064, 10, -4 }, { 29853, 10, -4 }, { 14071, 10, -4 }, { 27648, 10, -4 }, { 11865, 10, -4 }, { 18653, 10, -4 }, { -15861, 10, -4 }, { 7962, 10, -4 }, { -8748, 10, -4 }, { -1243, 10, -3 }, { -27047, 10, -4 }, { -12166, 10, -4 }, { 28672, 10, -4 }, { 27152, 10, -4 }, { 25297, 10, -4 }, { 40134, 10, -4 }, { -16543, 10, -4 }, { -41147, 10, -4 }, { -30487, 10, -4 }, { -4258, 10, -3 }, { 37039, 10, -4 }, { 8644, 10, -4 }, { 33043, 10, -4 }, { 4809, 10, -4 } }, z { { -10539, 10, -4 }, { 13678, 10, -4 }, { 20331, 10, -4 }, { -8458, 10, -4 }, { -1148, 10, -3 }, { 5283, 10, -4 }, { -9661, 10, -4 }, { -4982, 10, -4 }, { -4973, 10, -4 }, { -23906, 10, -4 }, { 5449, 10, -4 }, { 1657, 10, -4 }, { 3242, 10, -4 }, { -1951, 10, -4 }, { -7243, 10, -4 }, { 14228, 10, -4 }, { 8387, 10, -4 }, { 1591, 10, -4 }, { 12142, 10, -4 }, { 381, 10, -3 }, { -733, 10, -3 }, { 10675, 10, -4 }, { -11608, 10, -4 }, { 6399, 10, -4 }, { -4743, 10, -4 }, { -3013, 10, -4 }, { -16545, 10, -4 }, { -19595, 10, -4 }, { -26728, 10, -4 }, { -24844, 10, -4 }, { -31191, 10, -4 }, { 11078, 10, -4 }, { -6085, 10, -4 }, { -11754, 10, -4 }, { -2636, 10, -4 }, { -15432, 10, -4 }, { 22456, 10, -4 }, { 216, 10, -4 }, { 18845, 10, -4 }, { -12767, 10, -4 }, { 19334, 10, -4 }, { -20286, 10, -4 }, { 11848, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0398F31200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456756, 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 { 45778, 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 { "10675989 125 17910365602145659397", "10708813 3 18196092132015757800", "1100329 8 18195528082281585974", "11513181 2 18059571352663733782", "11578080 2 17895180083855750575", "12156800 1 15885544625899905981", "12712778 12 17833528461052519080", "12788726 201 18197782305195759144", "13122387 1 17042043464607486440", "13140716 1 18196654222670044521", "13941206 138 18187656838169604254", "14117953 113 16537921738517034020", "14251740 79 18199487570310213364", "14251757 5 17831601021400639380", "14931854 50 18339921618808932564", "15322534 239 18337967739955829638", "16120349 306 18410565185439111344", "20905425 154 18273207595289093533", "22113638 7 17618772570841782829", "3027735 51 18339926016649785840", "338550 245 18336549309873785892", "35225 105 17026828882190321427", "445580 44 17397235275891618834", "5282940 2 18337393729975986174", "7471813 234 17910917371550129719", "9925002 15 17557101157135018623" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49375, 10, -2 }, { 653, 10, -2 }, { 575, 10, -2 }, { 159, 10, -2 }, { 297, 10, -2 }, { 311, 10, -2 }, { 17, 10, -2 }, { -306, 10, -2 }, { 256, 10, -2 }, { 126, 10, -2 }, { -168, 10, -2 }, { -67, 10, -2 }, { 2, 10, -1 }, { -165, 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 { 1046738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2821, 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, 30, 44, 33, 57, 121, 88, 2, 153, 91, 138, 58, 109, 31, 143, 168, 87, 125, 112, 141, 65, 169, 78, 76, 50, 139, 118, 124, 17, 25, 11, 105, 12, 38, 22, 6, 23, 175, 104, 73, 136, 174, 63, 34, 102, 123, 48, 85, 7, 43, 128, 140, 8, 32, 114, 39, 64, 134, 37, 120, 163, 47, 170, 93, 172, 18, 79, 41, 158, 92, 100, 142, 60, 75, 115, 24, 51, 19, 147, 84, 62, 81, 82, 42, 40, 155, 55, 160, 149, 167, 46, 173, 35, 28, 3, 68, 171, 111, 56, 20, 52, 53, 61, 156, 83, 146, 89, 103, 26, 99, 13, 45, 159, 157, 116, 131, 165, 72, 15, 59, 66, 101, 10, 129, 70, 144, 29, 14, 4, 71, 161, 113, 132, 54, 133, 5, 9, 137, 148, 67, 95, 130, 16, 154, 27, 21, 77, 96, 86, 127, 108, 126, 98, 107, 152, 94, 162, 122, 80, 90, 36, 166, 69, 49, 119, 97, 150, 117, 106, 145, 74, 164, 151, 135, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.11", "11 0.23", "12 0.06", "13 0.57", "14 0.06", "15 -0.15", "16 -0.15", "17 0.42", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.11", "27 0.37", "28 0.27", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.03", "6 -0.57", "7 0.48", "8 0.01", "9 -0.15" } }, { 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 5 6 8 cation", "5 5 6 8 9 11 rings", "6 20 21 22 23 24 25 rings", "6 9 11 15 16 18 19 rings" } } }, count { heavy-atom 25, 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 4 } } }