PC-Compound ::= { id { id cid 60192441 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 59, 24, 29, 33, 9, 31, 11, 16, 17, 12, 13, 24, 18, 22, 26, 24, 30, 57, 32, 11, 12, 13, 14, 36, 37, 40, 41, 38, 39, 18, 21, 17, 19, 20, 42, 18, 23, 43, 44, 45, 20, 46, 49, 47, 48, 22, 25, 27, 50, 51, 28, 52, 53, 54, 55, 29, 56, 29, 58, 31, 32, 34, 35, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 23, bottom 18, below 43, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 50623, 10, -4 }, { -3053, 10, -3 }, { 1039, 10, -3 }, { -7202, 10, -3 }, { 27348, 10, -4 }, { -14901, 10, -4 }, { 32023, 10, -4 }, { -36957, 10, -4 }, { -72184, 10, -4 }, { 4965, 10, -4 }, { 13312, 10, -4 }, { -875, 10, -3 }, { -2642, 10, -4 }, { 13391, 10, -4 }, { 41852, 10, -4 }, { 35034, 10, -4 }, { 28309, 10, -4 }, { 26981, 10, -4 }, { 50989, 10, -4 }, { 44714, 10, -4 }, { 9834, 10, -4 }, { 21795, 10, -4 }, { 39578, 10, -4 }, { -27859, 10, -4 }, { -2113, 10, -4 }, { 45982, 10, -4 }, { 22303, 10, -4 }, { -1728, 10, -4 }, { 10304, 10, -4 }, { -50931, 10, -4 }, { -59308, 10, -4 }, { -59478, 10, -4 }, { 23019, 10, -4 }, { -57374, 10, -4 }, { -55972, 10, -4 }, { 8382, 10, -4 }, { 13394, 10, -4 }, { -787, 10, -4 }, { -2336, 10, -4 }, { -11511, 10, -4 }, { -10805, 10, -4 }, { 46173, 10, -4 }, { 44084, 10, -4 }, { 25513, 10, -4 }, { 21245, 10, -4 }, { 47466, 10, -4 }, { 51105, 10, -4 }, { 36932, 10, -4 }, { 61579, 10, -4 }, { 429, 10, -2 }, { 31763, 10, -4 }, { -11632, 10, -4 }, { 48426, 10, -4 }, { 52421, 10, -4 }, { 47476, 10, -4 }, { 31922, 10, -4 }, { -33082, 10, -4 }, { -10985, 10, -4 }, { 53496, 10, -4 }, { 2987, 10, -3 }, { 27372, 10, -4 }, { 21232, 10, -4 }, { -54235, 10, -4 }, { -66732, 10, -4 }, { -50004, 10, -4 }, { -48137, 10, -4 }, { -64574, 10, -4 }, { -52272, 10, -4 } }, y { { -18864, 10, -4 }, { -13561, 10, -4 }, { 55479, 10, -4 }, { -7527, 10, -4 }, { -23519, 10, -4 }, { -11843, 10, -4 }, { 13529, 10, -4 }, { -7209, 10, -4 }, { 2207, 10, -4 }, { -11386, 10, -4 }, { -22696, 10, -4 }, { -9566, 10, -4 }, { -15361, 10, -4 }, { 1645, 10, -4 }, { -33797, 10, -4 }, { -11006, 10, -4 }, { -28194, 10, -4 }, { 102, 10, -3 }, { -26411, 10, -4 }, { -39344, 10, -4 }, { 14861, 10, -4 }, { 22169, 10, -4 }, { -10229, 10, -4 }, { -11049, 10, -4 }, { 21561, 10, -4 }, { 17356, 10, -4 }, { 35806, 10, -4 }, { 35195, 10, -4 }, { 42195, 10, -4 }, { -5407, 10, -4 }, { -11985, 10, -4 }, { 33, 10, -2 }, { 62096, 10, -4 }, { -22392, 10, -4 }, { 12927, 10, -4 }, { -32411, 10, -4 }, { -21212, 10, -4 }, { -9241, 10, -4 }, { -25946, 10, -4 }, { -17254, 10, -4 }, { 296, 10, -4 }, { -39227, 10, -4 }, { -11279, 10, -4 }, { -20414, 10, -4 }, { -36466, 10, -4 }, { -17303, 10, -4 }, { -48063, 10, -4 }, { -38902, 10, -4 }, { -2644, 10, -3 }, { -131, 10, -4 }, { -13009, 10, -4 }, { 16349, 10, -4 }, { 2129, 10, -3 }, { 8825, 10, -4 }, { 25012, 10, -4 }, { 40767, 10, -4 }, { -299, 10, -3 }, { 40306, 10, -4 }, { -1821, 10, -3 }, { 58018, 10, -4 }, { 62091, 10, -4 }, { 72561, 10, -4 }, { -18002, 10, -4 }, { -27787, 10, -4 }, { -29821, 10, -4 }, { 19753, 10, -4 }, { 1899, 10, -3 }, { 7681, 10, -4 } }, z { { -25431, 10, -4 }, { 17319, 10, -4 }, { 9425, 10, -4 }, { 3962, 10, -4 }, { -6994, 10, -4 }, { 85, 10, -3 }, { -3345, 10, -4 }, { -4261, 10, -4 }, { -5953, 10, -4 }, { -5148, 10, -4 }, { -11692, 10, -4 }, { -12078, 10, -4 }, { 7753, 10, -4 }, { -3658, 10, -4 }, { 9735, 10, -4 }, { -9222, 10, -4 }, { 6825, 10, -4 }, { -5533, 10, -4 }, { 19072, 10, -4 }, { 2338, 10, -3 }, { -39, 10, -4 }, { 22, 10, -4 }, { -23845, 10, -4 }, { 557, 10, -3 }, { 33, 10, -2 }, { -3239, 10, -4 }, { 3155, 10, -4 }, { 6452, 10, -4 }, { 6363, 10, -4 }, { -2958, 10, -4 }, { 5655, 10, -4 }, { -9935, 10, -4 }, { 9163, 10, -4 }, { 15847, 10, -4 }, { -20515, 10, -4 }, { -10311, 10, -4 }, { -22564, 10, -4 }, { 16629, 10, -4 }, { 10503, 10, -4 }, { -19369, 10, -4 }, { -16324, 10, -4 }, { 1405, 10, -4 }, { -3053, 10, -4 }, { 14036, 10, -4 }, { 83, 10, -2 }, { 23754, 10, -4 }, { 24052, 10, -4 }, { 309, 10, -2 }, { 16795, 10, -4 }, { -26492, 10, -4 }, { -30982, 10, -4 }, { 3468, 10, -4 }, { 6667, 10, -4 }, { -5372, 10, -4 }, { -109, 10, -2 }, { 2959, 10, -4 }, { -12654, 10, -4 }, { 8987, 10, -4 }, { -34697, 10, -4 }, { 16674, 10, -4 }, { -889, 10, -4 }, { 11844, 10, -4 }, { 2536, 10, -3 }, { 17677, 10, -4 }, { 12658, 10, -4 }, { -17064, 10, -4 }, { -23545, 10, -4 }, { -29384, 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 "039676B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 986184, 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 { 66151, 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 { "10006869 2 18341884187530925568", "10074138 170 17327429464687765658", "10411042 1 18270692961057864342", "10439779 11 18272082807921855177", "10675989 125 18127700541404921177", "11136131 41 18266447900749678753", "11456790 92 18188778224371807089", "11720765 8 18410562973130325857", "12788726 201 18192442874519630410", "13140716 1 17906449184233679528", "13402501 40 18262234530043896277", "13540713 5 17755599148647307214", "13583140 156 18265063611821619707", "13782708 43 17967251984272134851", "14068700 675 17606109594594621850", "14400156 260 18195543509857432760", "15081414 286 18272380809710966492", "15183329 4 18339930320919276855", "15420108 30 17557965515340491862", "15439362 3 17765437934811480840", "16992752 21 18192999223726002830", "17980427 26 18051674831613510716", "18393751 57 17326892280585790529", "19246450 95 17835209588335303696", "19301679 30 18050842217934340858", "21304303 94 8213856050815809994", "2132832 1 18060426776893808097", "21344244 78 18337939100860932954", "22223350 30 17265254268470882818", "23559900 14 18341618156966948339", "3178227 256 18267027335093348472", "376196 1 17624415677122721596", "3882209 13 18267571425613193337", "4058900 60 17760922240170362092", "6086070 43 18410293614509479863", "6697151 62 18340471314735909749", "70251023 43 18128836165776513798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6719, 10, -1 }, { 1425, 10, -2 }, { 651, 10, -2 }, { 181, 10, -2 }, { 2879, 10, -2 }, { 1115, 10, -2 }, { 4, 10, -1 }, { -1008, 10, -2 }, { 6, 10, -1 }, { -969, 10, -2 }, { -418, 10, -2 }, { -14, 10, -1 }, { -136, 10, -2 }, { 74, 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 { 1461641, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3706, 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, 4, 41, 13, 22, 18, 44, 28, 33, 24, 5, 48, 35, 14, 19, 17, 50, 27, 16, 30, 9, 34, 39, 29, 45, 52, 7, 38, 21, 36, 20, 11, 49, 23, 12, 46, 26, 43, 37, 15, 42, 47, 40, 10, 31, 51, 6, 25, 3, 2, 32, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "44", "1 -0.68", "10 0.16", "11 0.27", "12 0.22", "13 0.22", "14 -0.16", "15 -0.19", "16 0.45", "17 0.37", "18 -0.33", "19 -0.2", "2 -0.57", "20 -0.2", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.06", "31 -0.04", "32 0.11", "33 0.28", "34 0.18", "35 0.18", "4 -0.02", "42 0.1", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.81", "52 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.4", "6 -0.51", "7 0.05", "8 -0.49", "9 -0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 8 donor", "1 9 acceptor", "4 6 10 12 13 rings", "5 4 9 30 31 32 rings", "5 7 14 18 21 22 rings", "6 21 22 25 27 28 29 rings", "6 5 10 11 14 16 18 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }