PC-Compounds ::= { { id { id cid 13457797 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 15, 26, 17, 5, 6, 7, 10, 12, 18, 8, 36, 37, 13, 38, 39, 14, 40, 41, 15, 42, 43, 10, 11, 16, 17, 12, 20, 19, 21, 44, 45, 22, 46, 47, 48, 49, 27, 28, 23, 24, 50, 25, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 29, 30, 25, 61, 62, 31, 32, 33, 63, 34, 64, 31, 65, 32, 66, 67, 68, 35, 69, 35, 70, 71 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 29155, 10, -4 }, { -20617, 10, -4 }, { 50691, 10, -4 }, { -39509, 10, -4 }, { 52182, 10, -4 }, { 49316, 10, -4 }, { 62093, 10, -4 }, { 52988, 10, -4 }, { -3104, 10, -3 }, { -29555, 10, -4 }, { -42269, 10, -4 }, { -47365, 10, -4 }, { 37429, 10, -4 }, { 6014, 10, -3 }, { 40542, 10, -4 }, { -22301, 10, -4 }, { -19526, 10, -4 }, { -41922, 10, -4 }, { -58331, 10, -4 }, { -47568, 10, -4 }, { 3565, 10, -3 }, { 71763, 10, -4 }, { -6536, 10, -4 }, { -52268, 10, -4 }, { -60679, 10, -4 }, { 17331, 10, -4 }, { -10904, 10, -4 }, { -25233, 10, -4 }, { 2673, 10, -4 }, { -4354, 10, -4 }, { 14787, 10, -4 }, { 7761, 10, -4 }, { -2425, 10, -4 }, { -16752, 10, -4 }, { -5348, 10, -4 }, { 61153, 10, -4 }, { 43692, 10, -4 }, { 58469, 10, -4 }, { 47122, 10, -4 }, { 71519, 10, -4 }, { 63072, 10, -4 }, { 62092, 10, -4 }, { 53557, 10, -4 }, { 38711, 10, -4 }, { 28211, 10, -4 }, { 59731, 10, -4 }, { 50801, 10, -4 }, { 41438, 10, -4 }, { 39769, 10, -4 }, { -35341, 10, -4 }, { -64725, 10, -4 }, { -397, 10, -2 }, { -52009, 10, -4 }, { -55273, 10, -4 }, { 44555, 10, -4 }, { 3378, 10, -3 }, { 27125, 10, -4 }, { 81203, 10, -4 }, { 72722, 10, -4 }, { 70209, 10, -4 }, { -54533, 10, -4 }, { -68974, 10, -4 }, { -8493, 10, -4 }, { -34082, 10, -4 }, { 939, 10, -4 }, { -11533, 10, -4 }, { 21827, 10, -4 }, { 97, 10, -2 }, { 6453, 10, -4 }, { -19026, 10, -4 }, { 1256, 10, -4 } }, y { { -27775, 10, -4 }, { -5193, 10, -4 }, { -781, 10, -4 }, { -10071, 10, -4 }, { -13475, 10, -4 }, { 10246, 10, -4 }, { 1578, 10, -4 }, { -24976, 10, -4 }, { 10585, 10, -4 }, { -1881, 10, -4 }, { 10068, 10, -4 }, { -2724, 10, -4 }, { 7796, 10, -4 }, { 14554, 10, -4 }, { -25663, 10, -4 }, { 21639, 10, -4 }, { -6091, 10, -4 }, { -23485, 10, -4 }, { -9414, 10, -4 }, { 21183, 10, -4 }, { 19227, 10, -4 }, { 17128, 10, -4 }, { -11884, 10, -4 }, { -29744, 10, -4 }, { -22366, 10, -4 }, { -2252, 10, -3 }, { 23669, 10, -4 }, { 30318, 10, -4 }, { -1573, 10, -3 }, { -13113, 10, -4 }, { -21128, 10, -4 }, { -18511, 10, -4 }, { 344, 10, -2 }, { 41048, 10, -4 }, { 43088, 10, -4 }, { -1353, 10, -3 }, { -15796, 10, -4 }, { 11613, 10, -4 }, { 19688, 10, -4 }, { 1932, 10, -4 }, { -6252, 10, -4 }, { -24858, 10, -4 }, { -34256, 10, -4 }, { -1097, 10, -4 }, { 6549, 10, -4 }, { 23322, 10, -4 }, { 14209, 10, -4 }, { -34204, 10, -4 }, { -1652, 10, -3 }, { -28498, 10, -4 }, { -4066, 10, -4 }, { 28277, 10, -4 }, { 17525, 10, -4 }, { 26632, 10, -4 }, { 20458, 10, -4 }, { 28666, 10, -4 }, { 17271, 10, -4 }, { 17931, 10, -4 }, { 9052, 10, -4 }, { 26482, 10, -4 }, { -40144, 10, -4 }, { -27645, 10, -4 }, { 17029, 10, -4 }, { 28868, 10, -4 }, { -14833, 10, -4 }, { -10156, 10, -4 }, { -24412, 10, -4 }, { -1956, 10, -3 }, { 35988, 10, -4 }, { 47815, 10, -4 }, { 51443, 10, -4 } }, z { { 2473, 10, -4 }, { -27275, 10, -4 }, { 5858, 10, -4 }, { -689, 10, -4 }, { 1287, 10, -3 }, { 1539, 10, -3 }, { -3018, 10, -4 }, { 2885, 10, -4 }, { 175, 10, -4 }, { -5516, 10, -4 }, { 8787, 10, -4 }, { 8138, 10, -4 }, { 24649, 10, -4 }, { -10818, 10, -4 }, { -5862, 10, -4 }, { -2654, 10, -4 }, { -14891, 10, -4 }, { -3671, 10, -4 }, { 1431, 10, -3 }, { 16973, 10, -4 }, { 34522, 10, -4 }, { -20284, 10, -4 }, { -10256, 10, -4 }, { 217, 10, -3 }, { 11452, 10, -4 }, { -1744, 10, -4 }, { 5118, 10, -4 }, { -13164, 10, -4 }, { -19709, 10, -4 }, { 3258, 10, -4 }, { -15389, 10, -4 }, { 7579, 10, -4 }, { 2376, 10, -4 }, { -15907, 10, -4 }, { -8137, 10, -4 }, { 19198, 10, -4 }, { 19338, 10, -4 }, { 21296, 10, -4 }, { 10334, 10, -4 }, { 2602, 10, -4 }, { -10586, 10, -4 }, { -3175, 10, -4 }, { 8741, 10, -4 }, { 30875, 10, -4 }, { 18841, 10, -4 }, { -43, 10, -2 }, { -16557, 10, -4 }, { -12678, 10, -4 }, { -11864, 10, -4 }, { -10664, 10, -4 }, { 2125, 10, -3 }, { 19727, 10, -4 }, { 26288, 10, -4 }, { 11423, 10, -4 }, { 40771, 10, -4 }, { 29299, 10, -4 }, { 41105, 10, -4 }, { -14797, 10, -4 }, { -27612, 10, -4 }, { -25753, 10, -4 }, { 164, 10, -4 }, { 16032, 10, -4 }, { 13383, 10, -4 }, { -19316, 10, -4 }, { -30385, 10, -4 }, { 10823, 10, -4 }, { -22978, 10, -4 }, { 18219, 10, -4 }, { 8429, 10, -4 }, { -24092, 10, -4 }, { -10272, 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 "00CD598500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 979316, 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 { 50847, 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 { "10369192 42 17489308611692890230", "10670039 82 18410576189498601988", "11578080 2 17895193338330535037", "12422481 6 18344144791489822721", "12596602 18 17240482503277078352", "12925494 130 17988076678472180105", "13383668 362 18198076948985143155", "13583140 156 18054495920578986919", "14394314 77 18336840744168526100", "14840074 17 18411985749718986484", "14856354 85 18337681827635129647", "14950920 106 17897148144738973322", "14955137 171 18200593738899772305", "15001296 14 18187645757212588100", "15274700 259 17896304832923192733", "15513586 35 18342446063014782872", "15684970 41 17970083329692380883", "15961568 22 18408612474083351036", "16067690 210 17748829583966214040", "18608769 82 18412544345092339618", "19309040 13 15121811712033440704", "19315092 285 16878233059787625871", "19377110 9 18261119585796915399", "22956985 138 18046070629901387747", "23398203 216 17411068235949794904", "392239 28 18261114015266251354", "4144715 1 17978230457356463402", "469060 322 18335997410027679441", "508706 21 18193539083196106556", "550186 72 18334859407019327252", "57527293 21 18200321996561774227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69858, 10, -2 }, { 157, 10, -1 }, { 485, 10, -2 }, { 229, 10, -2 }, { 1381, 10, -2 }, { 349, 10, -2 }, { 74, 10, -2 }, { -39, 10, -1 }, { 37, 10, -1 }, { -174, 10, -2 }, { -116, 10, -2 }, { 195, 10, -2 }, { 108, 10, -2 }, { 59, 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 { 1498588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3892, 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, 32, 18, 94, 38, 27, 50, 43, 47, 100, 30, 97, 70, 87, 7, 92, 66, 67, 28, 48, 103, 64, 54, 65, 16, 33, 13, 90, 42, 11, 58, 39, 4, 68, 82, 12, 36, 22, 60, 83, 34, 76, 56, 53, 40, 35, 8, 96, 46, 75, 59, 41, 3, 63, 24, 78, 62, 29, 17, 79, 37, 19, 20, 52, 69, 73, 77, 21, 5, 89, 57, 9, 93, 2, 86, 104, 95, 26, 25, 80, 98, 84, 85, 23, 10, 61, 99, 51, 72, 71, 31, 15, 88, 44, 102, 45, 74, 6, 55, 14, 91, 101, 81, 49 } } } } }, 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 -0.36", "10 -0.24", "11 -0.18", "12 -0.2", "15 0.28", "16 0.05", "17 0.57", "18 -0.18", "19 -0.11", "2 -0.57", "20 0.18", "23 0.09", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 0.33", "5 0.27", "50 0.15", "51 0.15", "6 0.27", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.27", "70 0.15", "71 0.15", "9 -0.05" } }, { 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 { 12, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 22 hydrophobe", "1 3 cation", "1 4 cation", "5 4 9 10 11 12 rings", "6 16 27 28 33 34 35 rings", "6 23 26 29 30 31 32 rings", "6 4 12 18 19 24 25 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }