PC-Compounds ::= { { id { id cid 55898363 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 16, 21, 12, 22, 27, 7, 8, 9, 12, 13, 19, 9, 10, 12, 28, 29, 10, 14, 11, 15, 17, 30, 31, 16, 32, 33, 18, 34, 20, 35, 36, 37, 38, 39, 40, 20, 41, 42, 43, 44, 45, 22, 23, 24, 25, 46, 26, 47, 26, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -30631, 10, -4 }, { 10678, 10, -4 }, { -30334, 10, -4 }, { 21943, 10, -4 }, { -5369, 10, -4 }, { 26635, 10, -4 }, { 14185, 10, -4 }, { 35522, 10, -4 }, { 17091, 10, -4 }, { 38206, 10, -4 }, { 2714, 10, -4 }, { 6485, 10, -4 }, { -10698, 10, -4 }, { 45389, 10, -4 }, { 51463, 10, -4 }, { -19916, 10, -4 }, { -829, 10, -4 }, { 58528, 10, -4 }, { -13333, 10, -4 }, { 61533, 10, -4 }, { -35977, 10, -4 }, { -35816, 10, -4 }, { -41608, 10, -4 }, { -41287, 10, -4 }, { -4708, 10, -3 }, { -46919, 10, -4 }, { -30575, 10, -4 }, { 7677, 10, -4 }, { 20845, 10, -4 }, { -3329, 10, -4 }, { -215, 10, -4 }, { -2507, 10, -4 }, { -16162, 10, -4 }, { 43135, 10, -4 }, { 53901, 10, -4 }, { -14385, 10, -4 }, { -24045, 10, -4 }, { 4524, 10, -4 }, { -11564, 10, -4 }, { 1719, 10, -4 }, { 66547, 10, -4 }, { -23958, 10, -4 }, { -10179, 10, -4 }, { -11827, 10, -4 }, { 71842, 10, -4 }, { -41875, 10, -4 }, { -41507, 10, -4 }, { -51478, 10, -4 }, { -51181, 10, -4 }, { -25813, 10, -4 }, { -24652, 10, -4 }, { -40821, 10, -4 } }, y { { -14771, 10, -4 }, { -16531, 10, -4 }, { -2607, 10, -4 }, { -787, 10, -4 }, { -24926, 10, -4 }, { 20466, 10, -4 }, { -12566, 10, -4 }, { -35, 10, -3 }, { 11882, 10, -4 }, { 1302, 10, -3 }, { 15035, 10, -4 }, { -18105, 10, -4 }, { -27166, 10, -4 }, { -10203, 10, -4 }, { 16977, 10, -4 }, { -15898, 10, -4 }, { 28948, 10, -4 }, { -6089, 10, -4 }, { -30541, 10, -4 }, { 7254, 10, -4 }, { -2276, 10, -4 }, { 3788, 10, -4 }, { 4381, 10, -4 }, { 16509, 10, -4 }, { 17103, 10, -4 }, { 23167, 10, -4 }, { 4285, 10, -4 }, { -9657, 10, -4 }, { -20407, 10, -4 }, { 7754, 10, -4 }, { 14477, 10, -4 }, { -28317, 10, -4 }, { -36676, 10, -4 }, { -20582, 10, -4 }, { 27319, 10, -4 }, { -6467, 10, -4 }, { -18136, 10, -4 }, { 36777, 10, -4 }, { 30778, 10, -4 }, { 29857, 10, -4 }, { -13424, 10, -4 }, { -28493, 10, -4 }, { -26627, 10, -4 }, { -41383, 10, -4 }, { 10147, 10, -4 }, { -249, 10, -4 }, { 21831, 10, -4 }, { 22282, 10, -4 }, { 33074, 10, -4 }, { -226, 10, -3 }, { 13492, 10, -4 }, { 6042, 10, -4 } }, z { { 7323, 10, -4 }, { -15585, 10, -4 }, { -17713, 10, -4 }, { 4639, 10, -4 }, { -1113, 10, -4 }, { 134, 10, -4 }, { 7812, 10, -4 }, { 2786, 10, -4 }, { 2952, 10, -4 }, { -12, 10, -4 }, { 4252, 10, -4 }, { -4085, 10, -4 }, { 12307, 10, -4 }, { 3304, 10, -4 }, { -2466, 10, -4 }, { 16599, 10, -4 }, { -1092, 10, -4 }, { 835, 10, -4 }, { -11954, 10, -4 }, { -2, 10, -1 }, { 5552, 10, -4 }, { -7008, 10, -4 }, { 16439, 10, -4 }, { -8682, 10, -4 }, { 14766, 10, -4 }, { 2206, 10, -4 }, { -30199, 10, -4 }, { 16069, 10, -4 }, { 11536, 10, -4 }, { -1255, 10, -4 }, { 14798, 10, -4 }, { 19466, 10, -4 }, { 12189, 10, -4 }, { 5466, 10, -4 }, { -4678, 10, -4 }, { 1726, 10, -3 }, { 265, 10, -2 }, { 4385, 10, -4 }, { 8, 10, -4 }, { -11705, 10, -4 }, { 1123, 10, -4 }, { -10656, 10, -4 }, { -21663, 10, -4 }, { -1196, 10, -3 }, { -3877, 10, -4 }, { 26265, 10, -4 }, { -18128, 10, -4 }, { 23239, 10, -4 }, { 915, 10, -4 }, { -37575, 10, -4 }, { -29832, 10, -4 }, { -33647, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0354F0FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 73346, 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 { 40708, 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 { "105312 117 18202569500975556246", "10675989 125 16745626137819377437", "11014199 57 17613162183870124754", "11370993 144 18114464470057509187", "12596602 18 13623827036832683495", "12633257 1 18187638077098146097", "12788726 201 18058732377714784400", "13402501 40 18335423443831062929", "13583140 156 16877931746198822937", "13782708 43 12035991484095349896", "14790565 3 18411705365859238800", "15183329 4 18409164407672562882", "15484559 13 15817618425250285804", "1601671 61 18411703179915550912", "20775438 99 16404173304598540495", "21033648 29 17749935722153482228", "21279426 13 18337115562361801606", "21304303 282 14907361658255370579", "23402539 116 18201999924040285328", "3459 83 18059294241278661166", "350125 39 18339646766999118579", "444769 64 18342740685509040870", "474 4 18341610357332407299", "550186 7 16154256196599144084", "6328613 192 18336835285965965564", "7226269 152 18060421309353233576", "7288768 16 18260839150908561865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 1223, 10, -2 }, { 318, 10, -2 }, { 167, 10, -2 }, { 997, 10, -2 }, { 87, 10, -2 }, { 95, 10, -2 }, { -604, 10, -2 }, { -73, 10, -2 }, { -131, 10, -2 }, { -3, 10, -2 }, { -267, 10, -2 }, { 33, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1111869, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 294, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 141, 122, 34, 35, 112, 45, 13, 53, 109, 68, 80, 106, 103, 47, 22, 134, 62, 94, 18, 137, 39, 58, 133, 49, 104, 87, 115, 126, 29, 42, 56, 77, 38, 21, 101, 110, 73, 55, 25, 72, 51, 65, 3, 41, 132, 32, 5, 93, 44, 90, 99, 117, 52, 96, 108, 121, 48, 138, 14, 136, 31, 107, 19, 140, 102, 125, 78, 116, 63, 95, 57, 70, 9, 24, 105, 67, 28, 60, 54, 36, 17, 120, 127, 118, 6, 82, 30, 84, 50, 40, 79, 85, 33, 92, 142, 113, 7, 88, 16, 4, 76, 129, 130, 23, 89, 98, 81, 8, 43, 10, 111, 83, 75, 64, 11, 124, 15, 119, 59, 114, 61, 139, 69, 12, 100, 86, 144, 66, 128, 91, 26, 27, 37, 143, 71, 20, 74, 2, 135, 46, 131, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.23", "11 0.18", "12 0.57", "13 0.3", "14 -0.15", "15 -0.15", "16 0.28", "18 -0.15", "19 0.3", "2 -0.57", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.36", "34 0.15", "35 0.15", "4 0.05", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 -0.57", "7 0.32", "8 -0.15", "9 0.01" } }, { 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 { 9, 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 { "8", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 4 6 9 cation", "5 4 6 8 9 10 rings", "6 21 22 23 24 25 26 rings", "6 8 10 14 15 18 20 rings" } } }, count { heavy-atom 27, 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 } } }