PC-Compounds ::= { { id { id cid 25333200 }, 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 }, element { s, o, o, 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, 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 }, charge { { aid 6, value -1 }, { aid 8, value 1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 2, 3, 10, 26, 30, 31, 34, 12, 12, 13, 14, 17, 35, 15, 16, 18, 19, 20, 25, 30, 62, 34, 15, 36, 37, 16, 38, 39, 40, 41, 42, 43, 24, 44, 45, 25, 27, 21, 46, 47, 22, 48, 49, 23, 50, 51, 23, 52, 53, 54, 55, 56, 57, 58, 28, 28, 29, 29, 59, 60, 61, 31, 32, 33, 63, 34, 64 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -44526, 10, -4 }, { -42737, 10, -4 }, { -52627, 10, -4 }, { -3865, 10, -4 }, { 29704, 10, -4 }, { 63109, 10, -4 }, { 5298, 10, -3 }, { 33434, 10, -4 }, { 8959, 10, -4 }, { -50468, 10, -4 }, { 5757, 10, -4 }, { 52562, 10, -4 }, { 27887, 10, -4 }, { 29961, 10, -4 }, { 12739, 10, -4 }, { 14814, 10, -4 }, { 48221, 10, -4 }, { -3584, 10, -4 }, { -42344, 10, -4 }, { -54382, 10, -4 }, { -50364, 10, -4 }, { -6258, 10, -3 }, { -54967, 10, -4 }, { 50957, 10, -4 }, { -5147, 10, -4 }, { -28765, 10, -4 }, { -1461, 10, -3 }, { -17738, 10, -4 }, { -27202, 10, -4 }, { 5791, 10, -4 }, { 19019, 10, -4 }, { 22822, 10, -4 }, { 3674, 10, -3 }, { 40449, 10, -4 }, { 28921, 10, -4 }, { 32577, 10, -4 }, { 3022, 10, -3 }, { 34208, 10, -4 }, { 34631, 10, -4 }, { 892, 10, -3 }, { 8232, 10, -4 }, { 10534, 10, -4 }, { 12464, 10, -4 }, { 51264, 10, -4 }, { 53322, 10, -4 }, { -39809, 10, -4 }, { -33091, 10, -4 }, { -45468, 10, -4 }, { -60508, 10, -4 }, { -59142, 10, -4 }, { -44296, 10, -4 }, { -65162, 10, -4 }, { -72004, 10, -4 }, { -4626, 10, -3 }, { -61349, 10, -4 }, { 50458, 10, -4 }, { 44142, 10, -4 }, { 61154, 10, -4 }, { -13595, 10, -4 }, { -19569, 10, -4 }, { -35653, 10, -4 }, { 14687, 10, -4 }, { 1641, 10, -3 }, { 43202, 10, -4 } }, y { { 2442, 10, -4 }, { 15689, 10, -4 }, { -7449, 10, -4 }, { 28374, 10, -4 }, { 19153, 10, -4 }, { 27412, 10, -4 }, { 8027, 10, -4 }, { -34376, 10, -4 }, { -21157, 10, -4 }, { 4134, 10, -4 }, { 6987, 10, -4 }, { 20685, 10, -4 }, { -24196, 10, -4 }, { -3078, 10, -3 }, { -23643, 10, -4 }, { -302, 10, -2 }, { -36349, 10, -4 }, { -15427, 10, -4 }, { 12927, 10, -4 }, { -8607, 10, -4 }, { 16336, 10, -4 }, { -5496, 10, -4 }, { 3723, 10, -4 }, { -40547, 10, -4 }, { -1579, 10, -4 }, { -4435, 10, -4 }, { -23778, 10, -4 }, { 3915, 10, -4 }, { -18283, 10, -4 }, { 20983, 10, -4 }, { 27307, 10, -4 }, { 4051, 10, -3 }, { 40463, 10, -4 }, { 27237, 10, -4 }, { -434, 10, -2 }, { -14552, 10, -4 }, { -27198, 10, -4 }, { -38478, 10, -4 }, { -21109, 10, -4 }, { -15685, 10, -4 }, { -33062, 10, -4 }, { -40238, 10, -4 }, { -26741, 10, -4 }, { -44236, 10, -4 }, { -27002, 10, -4 }, { 22241, 10, -4 }, { 7883, 10, -4 }, { -14327, 10, -4 }, { -14722, 10, -4 }, { 22299, 10, -4 }, { 22481, 10, -4 }, { -14807, 10, -4 }, { -691, 10, -4 }, { -1565, 10, -4 }, { 6427, 10, -4 }, { -32127, 10, -4 }, { -48422, 10, -4 }, { -44489, 10, -4 }, { -34589, 10, -4 }, { 14525, 10, -4 }, { -2498, 10, -3 }, { 2368, 10, -4 }, { 49126, 10, -4 }, { 49047, 10, -4 } }, z { { -14015, 10, -4 }, { -19788, 10, -4 }, { -20988, 10, -4 }, { -6637, 10, -4 }, { -601, 10, -4 }, { 5637, 10, -4 }, { 3754, 10, -4 }, { 2021, 10, -4 }, { -3763, 10, -4 }, { 1975, 10, -4 }, { -5018, 10, -4 }, { 366, 10, -3 }, { 11659, 10, -4 }, { -12197, 10, -4 }, { 10212, 10, -4 }, { -13711, 10, -4 }, { 3853, 10, -4 }, { -6165, 10, -4 }, { 10891, 10, -4 }, { 8698, 10, -4 }, { 23407, 10, -4 }, { 21176, 10, -4 }, { 30662, 10, -4 }, { 1813, 10, -3 }, { -6784, 10, -4 }, { -11001, 10, -4 }, { -7966, 10, -4 }, { -9203, 10, -4 }, { -10382, 10, -4 }, { -5042, 10, -4 }, { -2593, 10, -4 }, { -1914, 10, -4 }, { 66, 10, -3 }, { 1372, 10, -4 }, { 4076, 10, -4 }, { 9404, 10, -4 }, { 21895, 10, -4 }, { -18722, 10, -4 }, { -14392, 10, -4 }, { 16726, 10, -4 }, { 13589, 10, -4 }, { -12573, 10, -4 }, { -23851, 10, -4 }, { -3104, 10, -4 }, { 1295, 10, -4 }, { 5731, 10, -4 }, { 13858, 10, -4 }, { 11482, 10, -4 }, { 2, 10, -1 }, { 20619, 10, -4 }, { 3015, 10, -3 }, { 26342, 10, -4 }, { 18265, 10, -4 }, { 34727, 10, -4 }, { 39148, 10, -4 }, { 25099, 10, -4 }, { 2151, 10, -3 }, { 18851, 10, -4 }, { -7452, 10, -4 }, { -983, 10, -3 }, { -11702, 10, -4 }, { -3414, 10, -4 }, { -3118, 10, -4 }, { 1845, 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 "01828DD000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779537, 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 { 76236, 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 { "10674148 151 17988374762741642164", "10838868 217 17477778879383112361", "10906281 52 18055086599490286932", "1100329 8 17834666102956928004", "11488393 25 18335979792287757868", "12422481 6 18339919303600117248", "13540713 4 17968087613219248325", "13540713 5 18201993378863983479", "14028597 1 17917440855568023017", "14784336 7 17771327954012508437", "14790565 3 18193269921959471964", "14950920 106 18264793003639169715", "14955137 171 18052278205905045463", "15021287 119 18269550542427706843", "15081414 286 18411418384781303878", "15400415 2 17833260201769792692", "16112460 7 18411985758768000067", "17913733 40 18338521953465560425", "19611394 137 18189059698890361290", "20721686 56 18262226734192385621", "21756936 100 17560530611559550817", "21796203 349 18194425315000275194", "21927370 108 18050856516191205682", "22440779 20 16325747962067485879", "244849 19 17821451244711785435", "25147074 1 17988920090016506151", "283562 15 17547850111070102295", "3298306 158 18337100289542168894", "3411729 13 18341061782022556859", "3680242 22 18335690668570132496", "392239 28 17696497426678961747", "394071 54 18272656718684225198", "4112364 45 17770810956510663713", "460360 51 18262521381871294781", "469060 322 17826797242493116999", "5104073 3 18267043721121076795", "5265222 85 17972318675681793540", "5385378 56 18340212980510304684", "58083652 198 18336256838958157043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64343, 10, -2 }, { 1444, 10, -2 }, { 575, 10, -2 }, { 202, 10, -2 }, { 613, 10, -2 }, { 97, 10, -2 }, { -92, 10, -2 }, { 115, 10, -2 }, { -762, 10, -2 }, { -1309, 10, -2 }, { -46, 10, -2 }, { 385, 10, -2 }, { -65, 10, -2 }, { -154, 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 { 1345724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 190, 159, 107, 161, 105, 158, 137, 180, 172, 97, 50, 140, 192, 61, 165, 58, 175, 186, 164, 120, 147, 130, 67, 101, 156, 95, 179, 85, 152, 193, 154, 53, 99, 73, 52, 27, 149, 96, 191, 133, 57, 150, 89, 157, 75, 148, 49, 124, 63, 28, 35, 167, 36, 51, 34, 70, 146, 182, 72, 90, 160, 151, 108, 129, 115, 87, 127, 30, 74, 81, 170, 78, 162, 126, 184, 55, 168, 12, 185, 37, 20, 139, 38, 84, 9, 25, 178, 98, 77, 79, 118, 174, 135, 29, 153, 62, 144, 15, 132, 119, 64, 102, 103, 60, 56, 76, 54, 83, 131, 173, 86, 116, 128, 143, 114, 136, 66, 106, 16, 142, 113, 104, 112, 169, 32, 188, 181, 94, 46, 39, 59, 138, 117, 65, 40, 68, 145, 176, 177, 123, 47, 88, 121, 183, 5, 109, 91, 41, 166, 155, 187, 48, 19, 125, 43, 71, 122, 22, 163, 111, 26, 141, 93, 110, 21, 171, 92, 42, 82, 134, 194, 33, 80, 13, 17, 69, 23, 189, 45, 31, 18, 8, 44, 24, 100, 14, 10, 6, 3, 11, 4, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.45", "10 -0.85", "11 -0.55", "12 0.96", "13 0.5", "14 0.5", "15 0.37", "16 0.37", "17 0.5", "18 0.1", "19 0.36", "2 -0.65", "20 0.36", "25 0.12", "26 -0.01", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.71", "31 0.05", "32 -0.15", "33 -0.15", "34 0.22", "35 0.45", "4 -0.57", "5 -0.28", "59 0.15", "6 -0.52", "60 0.15", "61 0.15", "62 0.37", "63 0.15", "64 0.15", "7 -0.52", "8 -0.96", "9 -0.84" } }, { 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 { 104, 10, -1 } }, { 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 { "15", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "5 5 31 32 33 34 rings", "6 10 19 20 21 22 23 rings", "6 18 25 26 27 28 29 rings", "6 8 9 13 14 15 16 rings" } } }, count { heavy-atom 34, 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 2 } } }