PC-Compounds ::= { { id { id cid 59026341 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 25, 23, 31, 28, 32, 5, 9, 10, 17, 7, 16, 21, 29, 30, 11, 14, 12, 21, 13, 17, 16, 18, 15, 33, 19, 34, 19, 24, 22, 35, 20, 36, 37, 23, 38, 23, 39, 26, 27, 28, 40, 41, 29, 42, 30, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { -39264, 10, -4 }, { -56525, 10, -4 }, { -4655, 10, -3 }, { 3, 10, -1 }, { -38, 10, -4 }, { -23872, 10, -4 }, { -11537, 10, -4 }, { 80663, 10, -4 }, { 15555, 10, -4 }, { -6344, 10, -4 }, { 21116, 10, -4 }, { -18908, 10, -4 }, { 34175, 10, -4 }, { 22361, 10, -4 }, { 41177, 10, -4 }, { -27598, 10, -4 }, { 11006, 10, -4 }, { -22925, 10, -4 }, { 35352, 10, -4 }, { -35526, 10, -4 }, { -3084, 10, -4 }, { -4015, 10, -3 }, { -4415, 10, -3 }, { 5465, 10, -3 }, { -39554, 10, -4 }, { 62816, 10, -4 }, { 59475, 10, -4 }, { -50029, 10, -4 }, { 75625, 10, -4 }, { 72435, 10, -4 }, { -67184, 10, -4 }, { -56168, 10, -4 }, { 38268, 10, -4 }, { 17928, 10, -4 }, { 11243, 10, -4 }, { -16305, 10, -4 }, { 40713, 10, -4 }, { 6427, 10, -4 }, { -4701, 10, -3 }, { -41938, 10, -4 }, { -29657, 10, -4 }, { 59802, 10, -4 }, { 53559, 10, -4 }, { -50534, 10, -4 }, { -59823, 10, -4 }, { 82418, 10, -4 }, { 76652, 10, -4 }, { -689, 10, -2 }, { -65018, 10, -4 }, { -76256, 10, -4 }, { -52981, 10, -4 }, { -56832, 10, -4 }, { -65965, 10, -4 } }, y { { -15393, 10, -4 }, { 457, 10, -3 }, { -42413, 10, -4 }, { 9125, 10, -4 }, { 1176, 10, -4 }, { 37611, 10, -4 }, { 41206, 10, -4 }, { -14163, 10, -4 }, { 7158, 10, -4 }, { 18276, 10, -4 }, { -2936, 10, -4 }, { 1457, 10, -3 }, { -733, 10, -3 }, { 13261, 10, -4 }, { -134, 10, -3 }, { 24704, 10, -4 }, { -6147, 10, -4 }, { 1112, 10, -4 }, { 8778, 10, -4 }, { -2309, 10, -4 }, { 31661, 10, -4 }, { 21053, 10, -4 }, { 768, 10, -3 }, { -5713, 10, -4 }, { -22447, 10, -4 }, { -10592, 10, -4 }, { -5055, 10, -4 }, { -33387, 10, -4 }, { -14654, 10, -4 }, { -9363, 10, -4 }, { 4087, 10, -4 }, { -52785, 10, -4 }, { -15412, 10, -4 }, { 21118, 10, -4 }, { -1353, 10, -3 }, { -697, 10, -3 }, { 13772, 10, -4 }, { 35348, 10, -4 }, { 28772, 10, -4 }, { -15702, 10, -4 }, { -26856, 10, -4 }, { -11104, 10, -4 }, { -165, 10, -3 }, { -38758, 10, -4 }, { -28997, 10, -4 }, { -18468, 10, -4 }, { -9127, 10, -4 }, { 14005, 10, -4 }, { -3117, 10, -4 }, { 918, 10, -4 }, { -59417, 10, -4 }, { -58614, 10, -4 }, { -48631, 10, -4 } }, z { { 4848, 10, -4 }, { 13563, 10, -4 }, { 3653, 10, -4 }, { -10254, 10, -4 }, { -20649, 10, -4 }, { 309, 10, -3 }, { -1619, 10, -4 }, { 9103, 10, -4 }, { -5167, 10, -4 }, { -5679, 10, -4 }, { -12946, 10, -4 }, { -886, 10, -4 }, { -10209, 10, -4 }, { 5392, 10, -4 }, { 338, 10, -4 }, { 3509, 10, -4 }, { -22258, 10, -4 }, { -396, 10, -4 }, { 7993, 10, -4 }, { 444, 10, -3 }, { -5867, 10, -4 }, { 8304, 10, -4 }, { 8795, 10, -4 }, { 3334, 10, -4 }, { -7551, 10, -4 }, { -6809, 10, -4 }, { 16358, 10, -4 }, { -6776, 10, -4 }, { -3432, 10, -4 }, { 18697, 10, -4 }, { 4096, 10, -4 }, { 4984, 10, -4 }, { -16183, 10, -4 }, { 11405, 10, -4 }, { -30148, 10, -4 }, { -3356, 10, -4 }, { 1603, 10, -3 }, { -9554, 10, -4 }, { 11758, 10, -4 }, { -15867, 10, -4 }, { -9196, 10, -4 }, { -17214, 10, -4 }, { 24785, 10, -4 }, { -16311, 10, -4 }, { -4553, 10, -4 }, { -10985, 10, -4 }, { 28693, 10, -4 }, { -205, 10, -4 }, { -3851, 10, -4 }, { 9311, 10, -4 }, { 1307, 10, -3 }, { -4254, 10, -4 }, { 7537, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0384ABA500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1366513, 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 { 50881, 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 { "10 15 18060129922061294080", "10319688 45 18410009927334409613", "10319926 262 18202005417329772334", "11062273 23 18264499377725951777", "11088757 655 18337948020927776955", "11136131 41 17475513254090240969", "11963148 33 17331961037490395135", "12236239 1 17095816421042049252", "13540713 4 17626674803960918380", "13540713 5 18191887797373372149", "13782708 43 18130786772407965598", "13944108 23 8570836620872395991", "14068700 675 18259984898560577692", "14344974 204 18413389848039067038", "14705955 166 17345481388490342329", "14844126 61 18335425630153942361", "14856354 85 18411703158350894582", "15320294 125 18186806863904843015", "15348495 7 18131344216213067048", "15519825 34 18188753042878557954", "16992727 255 8862674516260291174", "17492 89 18123191475048261355", "17913733 40 16845290493492950566", "18603816 31 17749107803246886339", "18608769 82 18340769248576028542", "19611394 137 18272931596955205344", "21136928 126 16398288812677700814", "21756936 100 14117504424920710476", "22122407 14 15482676762623790537", "22224240 67 17274816922311669860", "22393880 68 11314611838922465472", "22956985 138 18122341538942450321", "23198884 109 9151167662673659992", "23522609 53 17316512538822879580", "23569914 152 12327005767631736128", "255183 313 17131544020478123934", "3383291 50 18411147931303137555", "3504750 166 18043519522390740354", "3882209 13 17698984504163721727", "392239 28 18410296908437815600", "397830 11 18271795844641351144", "4144715 1 18200600181772806520", "44880568 143 8358249381185303282", "4616759 239 17988354854765827314", "4760202 70 17970072347834933950", "484985 159 18261943086210442127", "5104073 3 18129952311601273425", "563151 74 15984556520239551127", "57527293 21 18270695267154965897", "6058803 2 18119834618741523277", "6691757 9 18341055108598564233", "9953998 17 18131630058475139776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61603, 10, -2 }, { 1913, 10, -2 }, { 461, 10, -2 }, { 146, 10, -2 }, { 2333, 10, -2 }, { 319, 10, -2 }, { 25, 10, -2 }, { 1705, 10, -2 }, { -828, 10, -2 }, { -1151, 10, -2 }, { -38, 10, -2 }, { 136, 10, -2 }, { 27, 10, -2 }, { -54, 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 { 1373273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3289, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 5, 28, 3, 20, 22, 26, 16, 11, 7, 1, 17, 4, 27, 6, 13, 21, 15, 24, 19, 23, 12, 18, 10, 14, 9, 8, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 -0.02", "13 -0.15", "14 -0.15", "16 0.31", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.16", "22 -0.15", "23 0.08", "25 0.28", "26 -0.15", "27 -0.15", "28 0.28", "29 0.16", "3 -0.56", "30 0.16", "31 0.28", "32 0.28", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.59", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.71", "6 -0.31", "7 -0.31", "8 -0.62", "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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 8 acceptor", "5 4 5 9 11 17 rings", "6 12 16 18 20 22 23 rings", "6 6 7 10 12 16 21 rings", "6 8 24 26 27 29 30 rings", "6 9 11 13 14 15 19 rings" } } }, count { heavy-atom 32, 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 } } }