PC-Compounds ::= { { id { id cid 70695874 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 23, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 5, 6, 7, 13, 16, 17, 14, 37, 15, 38, 18, 16, 19, 20, 20, 21, 19, 28, 22, 24, 46, 22, 28, 54, 55, 15, 16, 31, 17, 32, 33, 18, 34, 35, 36, 21, 39, 22, 24, 25, 40, 41, 44, 45, 26, 42, 43, 27, 47, 48, 29, 49, 50, 51, 30, 52, 53, 56, 57, 58 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 8, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 34, parity clockwise, 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 }, conformers { { x { { 5398, 10, -3 }, { 38289, 10, -4 }, { 31283, 10, -4 }, { 54716, 10, -4 }, { 52542, 10, -4 }, { 66892, 10, -4 }, { 41825, 10, -4 }, { 15191, 10, -4 }, { -1335, 10, -4 }, { 2223, 10, -4 }, { -30352, 10, -4 }, { -21735, 10, -4 }, { 54126, 10, -4 }, { 35143, 10, -4 }, { 5003, 10, -3 }, { 29256, 10, -4 }, { 50732, 10, -4 }, { 52084, 10, -4 }, { 3581, 10, -4 }, { 11721, 10, -4 }, { -6545, 10, -4 }, { -19612, 10, -4 }, { -5328, 10, -3 }, { -44148, 10, -4 }, { -68017, 10, -4 }, { -77654, 10, -4 }, { -92369, 10, -4 }, { -10847, 10, -4 }, { -101531, 10, -4 }, { -116187, 10, -4 }, { 32078, 10, -4 }, { 55984, 10, -4 }, { 28631, 10, -4 }, { 5874, 10, -3 }, { 43515, 10, -4 }, { 61264, 10, -4 }, { 36304, 10, -4 }, { 64187, 10, -4 }, { 19065, 10, -4 }, { -51019, 10, -4 }, { -51354, 10, -4 }, { -70176, 10, -4 }, { -69899, 10, -4 }, { -46288, 10, -4 }, { -46057, 10, -4 }, { -28263, 10, -4 }, { -75198, 10, -4 }, { -76091, 10, -4 }, { -94879, 10, -4 }, { -93998, 10, -4 }, { -1292, 10, -3 }, { -99194, 10, -4 }, { -99804, 10, -4 }, { 45367, 10, -4 }, { 62393, 10, -4 }, { -118926, 10, -4 }, { -122553, 10, -4 }, { -11833, 10, -3 } }, y { { -34547, 10, -4 }, { 4637, 10, -4 }, { 30564, 10, -4 }, { 28136, 10, -4 }, { -18971, 10, -4 }, { -36197, 10, -4 }, { -3801, 10, -3 }, { 8831, 10, -4 }, { -5969, 10, -4 }, { 29182, 10, -4 }, { 2684, 10, -4 }, { 24602, 10, -4 }, { -43464, 10, -4 }, { 17755, 10, -4 }, { 16637, 10, -4 }, { 14265, 10, -4 }, { 4728, 10, -4 }, { -8593, 10, -4 }, { 15965, 10, -4 }, { -4287, 10, -4 }, { 6608, 10, -4 }, { 1135, 10, -3 }, { -5161, 10, -4 }, { 6889, 10, -4 }, { -1073, 10, -4 }, { -12858, 10, -4 }, { -8678, 10, -4 }, { 32577, 10, -4 }, { -20825, 10, -4 }, { -16777, 10, -4 }, { 10366, 10, -4 }, { 15614, 10, -4 }, { 22926, 10, -4 }, { 5738, 10, -4 }, { -1038, 10, -3 }, { -8774, 10, -4 }, { 32395, 10, -4 }, { 26804, 10, -4 }, { -12151, 10, -4 }, { -9947, 10, -4 }, { -12652, 10, -4 }, { 3964, 10, -4 }, { 6244, 10, -4 }, { 11532, 10, -4 }, { 14338, 10, -4 }, { -7151, 10, -4 }, { -18197, 10, -4 }, { -19934, 10, -4 }, { -3315, 10, -4 }, { -173, 10, -3 }, { 43124, 10, -4 }, { -26082, 10, -4 }, { -27873, 10, -4 }, { -43621, 10, -4 }, { -4232, 10, -3 }, { -11789, 10, -4 }, { -25608, 10, -4 }, { -9958, 10, -4 } }, z { { 536, 10, -4 }, { -9269, 10, -4 }, { 14744, 10, -4 }, { 522, 10, -4 }, { -4307, 10, -4 }, { 6959, 10, -4 }, { 7675, 10, -4 }, { -2588, 10, -4 }, { -389, 10, -4 }, { -5353, 10, -4 }, { -1384, 10, -4 }, { -4535, 10, -4 }, { -14108, 10, -4 }, { 10177, 10, -4 }, { 7552, 10, -4 }, { -3454, 10, -4 }, { -1921, 10, -4 }, { 5328, 10, -4 }, { -3506, 10, -4 }, { -721, 10, -4 }, { -2117, 10, -4 }, { -2688, 10, -4 }, { 199, 10, -4 }, { -1874, 10, -4 }, { -153, 10, -4 }, { 1516, 10, -4 }, { 1905, 10, -4 }, { -5735, 10, -4 }, { 3459, 10, -4 }, { 3531, 10, -4 }, { 17682, 10, -4 }, { 16669, 10, -4 }, { -10152, 10, -4 }, { -9335, 10, -4 }, { 11909, 10, -4 }, { 11296, 10, -4 }, { 22867, 10, -4 }, { -1243, 10, -4 }, { 36, 10, -3 }, { 981, 10, -3 }, { -7585, 10, -4 }, { -9657, 10, -4 }, { 7803, 10, -4 }, { -11572, 10, -4 }, { 5943, 10, -4 }, { -42, 10, -4 }, { 10781, 10, -4 }, { -6721, 10, -4 }, { -7325, 10, -4 }, { 10232, 10, -4 }, { -7201, 10, -4 }, { 1279, 10, -3 }, { -4759, 10, -4 }, { -19488, 10, -4 }, { -20111, 10, -4 }, { -5821, 10, -4 }, { 4662, 10, -4 }, { 11822, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436BBC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48759, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91981, 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 { "10411042 1 18336547109980326268", "11135609 127 7997682078516036622", "117089 54 17911242720166869334", "11963148 33 18336822108189202150", "12403259 226 18266452114914383940", "12623949 98 18342743975300606774", "13533116 47 18413386532127862200", "13782708 43 18336549291929025860", "14216079 64 18408604764822821515", "15347591 1 18337671902176659236", "17492 89 18338231541057675332", "18335252 98 18408039636836041876", "19301679 30 18340770347554854581", "19841028 212 18408603656880034963", "20165401 70 18413386540555150111", "20771845 140 16845577508898436503", "20771845 171 17967822681939629676", "21130935 74 18412827976079050081", "21267235 1 18408888464793383125", "21344244 181 18114184133537731403", "21362267 313 18059584556025541219", "23559900 14 18264478500158743388", "23569943 247 18191870020424613251", "33532 11 18410011044611280495", "3711267 37 8069760620122895623", "5104073 3 18059008376808632976", "57828716 16 17560526114744610827", "9937071 3 18259988206767038467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55613, 10, -2 }, { 2848, 10, -2 }, { 463, 10, -2 }, { 88, 10, -2 }, { 9421, 10, -2 }, { 358, 10, -2 }, { 5, 10, -2 }, { 2915, 10, -2 }, { 452, 10, -2 }, { -1079, 10, -2 }, { -16, 10, -2 }, { -93, 10, -2 }, { 2, 10, -2 }, { 167, 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 { 1136742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3238, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 13, 62, 67, 17, 77, 14, 55, 45, 58, 53, 69, 72, 42, 71, 44, 20, 49, 79, 43, 74, 38, 81, 16, 41, 46, 83, 52, 48, 47, 82, 64, 10, 78, 61, 75, 24, 70, 80, 34, 32, 37, 40, 3, 30, 59, 36, 56, 27, 66, 50, 28, 19, 33, 2, 35, 23, 21, 63, 68, 57, 51, 31, 73, 22, 8, 54, 76, 9, 11, 5, 65, 60, 4, 29, 15, 26, 39, 25, 18, 6, 7, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.62", "10 -0.57", "11 -0.87", "12 -0.62", "13 -0.98", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "24 0.37", "28 0.47", "3 -0.68", "37 0.4", "38 0.4", "39 0.15", "4 -0.68", "46 0.4", "5 -0.46", "51 0.15", "54 0.42", "55 0.42", "6 -0.65", "7 -0.65", "8 0.05", "9 -0.57" } }, { 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 { "18", "1 11 cation", "1 11 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 30 hydrophobe", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 10 12 28 cation", "3 8 10 19 cation", "3 8 9 20 cation", "5 2 14 15 16 17 rings", "5 23 25 26 27 29 hydrophobe", "5 8 9 19 20 21 rings", "6 10 12 19 21 22 28 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }