PC-Compounds ::= { { id { id cid 69911045 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 10, 12, 15, 14, 16, 45, 12, 19, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 13, 36, 37, 14, 18, 38, 39, 40, 41, 19, 42, 17, 43, 44, 20, 46, 47, 48, 49, 50, 51, 21, 52, 53, 54, 55, 56 }, order { 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, 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 } }, 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 }, conformers { { x { { 24078, 10, -4 }, { 4068, 10, -3 }, { 42326, 10, -4 }, { -25086, 10, -4 }, { -36164, 10, -4 }, { -11671, 10, -4 }, { -4951, 10, -3 }, { -529, 10, -4 }, { -605, 10, -2 }, { 12926, 10, -4 }, { -74164, 10, -4 }, { 34217, 10, -4 }, { -85204, 10, -4 }, { 35454, 10, -4 }, { 25836, 10, -4 }, { 41585, 10, -4 }, { 46693, 10, -4 }, { -98576, 10, -4 }, { 37158, 10, -4 }, { 4752, 10, -3 }, { 52931, 10, -4 }, { -27778, 10, -4 }, { -24147, 10, -4 }, { -37243, 10, -4 }, { -33369, 10, -4 }, { -12533, 10, -4 }, { -9031, 10, -4 }, { -48403, 10, -4 }, { -52434, 10, -4 }, { -3448, 10, -4 }, { 666, 10, -4 }, { -57585, 10, -4 }, { -61397, 10, -4 }, { 12261, 10, -4 }, { 16125, 10, -4 }, { -73314, 10, -4 }, { -76999, 10, -4 }, { -86149, 10, -4 }, { -82559, 10, -4 }, { 25714, 10, -4 }, { 42198, 10, -4 }, { 19137, 10, -4 }, { 48349, 10, -4 }, { 31712, 10, -4 }, { 49918, 10, -4 }, { 40032, 10, -4 }, { 56616, 10, -4 }, { -98036, 10, -4 }, { -101641, 10, -4 }, { -106334, 10, -4 }, { 4185, 10, -3 }, { 37584, 10, -4 }, { 54025, 10, -4 }, { 46489, 10, -4 }, { 53425, 10, -4 }, { 63009, 10, -4 } }, y { { 20921, 10, -4 }, { -5874, 10, -4 }, { 27578, 10, -4 }, { 8868, 10, -4 }, { -585, 10, -4 }, { 5345, 10, -4 }, { 2726, 10, -4 }, { 14627, 10, -4 }, { -6954, 10, -4 }, { 12017, 10, -4 }, { -3901, 10, -4 }, { 17483, 10, -4 }, { -13421, 10, -4 }, { 3906, 10, -4 }, { 34046, 10, -4 }, { -19026, 10, -4 }, { -29235, 10, -4 }, { -9881, 10, -4 }, { 37934, 10, -4 }, { -43209, 10, -4 }, { -53365, 10, -4 }, { 19206, 10, -4 }, { 8299, 10, -4 }, { 113, 10, -4 }, { -10935, 10, -4 }, { 614, 10, -3 }, { -5047, 10, -4 }, { 2226, 10, -4 }, { 12998, 10, -4 }, { 2507, 10, -3 }, { 13457, 10, -4 }, { -172, 10, -2 }, { -6621, 10, -4 }, { 13996, 10, -4 }, { 1655, 10, -4 }, { -4363, 10, -4 }, { 6396, 10, -4 }, { -12996, 10, -4 }, { -23725, 10, -4 }, { 642, 10, -4 }, { 4408, 10, -4 }, { 39291, 10, -4 }, { -18783, 10, -4 }, { -22205, 10, -4 }, { -2928, 10, -4 }, { -29478, 10, -4 }, { -26239, 10, -4 }, { -10505, 10, -4 }, { 27, 10, -3 }, { -16802, 10, -4 }, { 47663, 10, -4 }, { -46394, 10, -4 }, { -43018, 10, -4 }, { -54033, 10, -4 }, { -63281, 10, -4 }, { -50645, 10, -4 } }, z { { 356, 10, -3 }, { -993, 10, -4 }, { -7205, 10, -4 }, { 43, 10, -4 }, { 4723, 10, -4 }, { 6505, 10, -4 }, { -1995, 10, -4 }, { 1566, 10, -4 }, { 2445, 10, -4 }, { 8429, 10, -4 }, { -3755, 10, -4 }, { -4944, 10, -4 }, { 862, 10, -4 }, { -10631, 10, -4 }, { 6935, 10, -4 }, { -7083, 10, -4 }, { 3069, 10, -4 }, { -547, 10, -3 }, { 17, 10, -3 }, { -3084, 10, -4 }, { 6853, 10, -4 }, { 2524, 10, -4 }, { -1087, 10, -3 }, { 15615, 10, -4 }, { 2405, 10, -4 }, { 17408, 10, -4 }, { 4207, 10, -4 }, { -12894, 10, -4 }, { 497, 10, -4 }, { 3242, 10, -4 }, { -9279, 10, -4 }, { -179, 10, -4 }, { 13375, 10, -4 }, { 19195, 10, -4 }, { 7139, 10, -4 }, { -14683, 10, -4 }, { -1241, 10, -4 }, { 11774, 10, -4 }, { -1776, 10, -4 }, { -14489, 10, -4 }, { -19279, 10, -4 }, { 13603, 10, -4 }, { -15715, 10, -4 }, { -10651, 10, -4 }, { 2172, 10, -4 }, { 11788, 10, -4 }, { 6675, 10, -4 }, { -16385, 10, -4 }, { -2751, 10, -4 }, { -205, 10, -3 }, { 236, 10, -4 }, { -6445, 10, -4 }, { -11906, 10, -4 }, { 15678, 10, -4 }, { 2249, 10, -4 }, { 1015, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042AC20500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -158, 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 { 30448, 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 { "10066227 49 18410291411829566991", "10411042 1 18194683670927803082", "11103572 155 18340768265150701495", "11135609 149 18265593447376469500", "11463208 1 18189347913098508195", "11607047 191 17271990259324494664", "12107183 9 18055086358439160809", "125118 31 10809605023435741863", "13533116 47 18412828005885507585", "13955234 65 18270962457360646328", "14344974 204 17546442281411723610", "14919807 6 17750504085036425279", "15152005 1 18053947242792198702", "15183329 4 17489035959085485313", "20165401 70 18342734118383291503", "20645477 70 18409449198005570400", "20721686 124 18263082283789778208", "20771845 140 16487254357603673135", "21344244 78 18201710731271354984", "21360442 33 18408321068942389259", "23523788 1 18050535514973492258", "2835820 82 18410575042415916027", "3014965 18 18411981360763050245", "34797466 226 17313103107440454077", "397830 11 10591754420874445901", "4073 2 18122908891727077041", "59682541 52 18408324397747076865", "6025842 7 18339646745529764564", "70251023 43 18336828598084694648", "7970288 3 18122344575959140706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41723, 10, -2 }, { 2393, 10, -2 }, { 583, 10, -2 }, { 87, 10, -2 }, { 7385, 10, -2 }, { 559, 10, -2 }, { -3, 10, -2 }, { 2122, 10, -2 }, { -349, 10, -2 }, { -1961, 10, -2 }, { 88, 10, -2 }, { -42, 10, -2 }, { -1, 10, -2 }, { -94, 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 { 790001, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 106, 34, 14, 2, 104, 31, 64, 52, 59, 4, 35, 62, 90, 77, 85, 91, 97, 41, 99, 38, 103, 84, 54, 39, 75, 8, 36, 21, 63, 69, 74, 94, 60, 67, 20, 89, 57, 105, 44, 32, 70, 19, 88, 65, 82, 11, 71, 9, 58, 43, 102, 7, 29, 78, 6, 92, 48, 96, 30, 49, 53, 10, 55, 26, 61, 107, 93, 50, 45, 33, 47, 95, 18, 25, 13, 12, 100, 15, 72, 37, 98, 27, 79, 81, 22, 68, 86, 16, 51, 40, 17, 23, 46, 24, 101, 3, 56, 87, 5, 28, 73, 42, 83, 66, 76, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 0.05", "10 0.26", "12 0.01", "14 0.45", "15 -0.3", "16 0.27", "19 0.08", "2 -0.9", "3 -0.57", "42 0.15", "45 0.36", "51 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 { 14, 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 { "6", "1 18 hydrophobe", "1 2 cation", "1 2 donor", "1 21 hydrophobe", "3 1 3 12 cation", "5 1 3 12 15 19 rings" } } }, count { heavy-atom 21, 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 } } }