PC-Compounds ::= { { id { id cid 51752966 }, 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 { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 9, 16, 29, 11, 6, 8, 11, 9, 13, 37, 7, 9, 33, 10, 12, 16, 34, 35, 15, 20, 14, 19, 36, 17, 38, 39, 22, 40, 41, 18, 42, 23, 21, 43, 44, 19, 24, 45, 46, 47, 48, 25, 49, 50, 26, 27, 28, 51, 52, 53, 54, 55, 56, 57, 30, 58, 31, 59, 29, 60, 61, 32, 62, 32, 63, 64 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 33, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -78, 10, -4 }, { 34401, 10, -4 }, { -13477, 10, -4 }, { 1801, 10, -4 }, { -5421, 10, -4 }, { 505, 10, -3 }, { 19867, 10, -4 }, { 12266, 10, -4 }, { -19, 10, -3 }, { 25559, 10, -4 }, { -106, 10, -2 }, { 2788, 10, -3 }, { -11386, 10, -4 }, { -20531, 10, -4 }, { 39263, 10, -4 }, { 21196, 10, -4 }, { -26386, 10, -4 }, { 47276, 10, -4 }, { 41585, 10, -4 }, { 17181, 10, -4 }, { -34043, 10, -4 }, { -33678, 10, -4 }, { 18862, 10, -4 }, { 61925, 10, -4 }, { -49019, 10, -4 }, { -44093, 10, -4 }, { -35417, 10, -4 }, { 3144, 10, -3 }, { 40565, 10, -4 }, { -56246, 10, -4 }, { -47569, 10, -4 }, { -57984, 10, -4 }, { -179, 10, -4 }, { 7186, 10, -4 }, { 1763, 10, -3 }, { 23999, 10, -4 }, { -5056, 10, -4 }, { -9398, 10, -4 }, { -6465, 10, -4 }, { -22475, 10, -4 }, { -16193, 10, -4 }, { 43742, 10, -4 }, { -30209, 10, -4 }, { -28212, 10, -4 }, { 47723, 10, -4 }, { 10899, 10, -4 }, { 10846, 10, -4 }, { 23386, 10, -4 }, { -30651, 10, -4 }, { -3209, 10, -3 }, { 9317, 10, -4 }, { 67442, 10, -4 }, { 65898, 10, -4 }, { 639, 10, -2 }, { -52876, 10, -4 }, { -54305, 10, -4 }, { -51349, 10, -4 }, { -42853, 10, -4 }, { -27371, 10, -4 }, { 33587, 10, -4 }, { 51239, 10, -4 }, { -64355, 10, -4 }, { -48921, 10, -4 }, { -67445, 10, -4 } }, y { { 20521, 10, -4 }, { -15981, 10, -4 }, { -20783, 10, -4 }, { -4232, 10, -4 }, { 29287, 10, -4 }, { 7443, 10, -4 }, { 8481, 10, -4 }, { -8835, 10, -4 }, { 19653, 10, -4 }, { 2175, 10, -4 }, { -10788, 10, -4 }, { 1587, 10, -3 }, { 41551, 10, -4 }, { -495, 10, -3 }, { 3257, 10, -4 }, { -19111, 10, -4 }, { 4019, 10, -3 }, { 10646, 10, -4 }, { 16952, 10, -4 }, { -5777, 10, -4 }, { 3638, 10, -3 }, { -12347, 10, -4 }, { -3152, 10, -3 }, { 11825, 10, -4 }, { 35685, 10, -4 }, { -8486, 10, -4 }, { -23045, 10, -4 }, { -36322, 10, -4 }, { -26506, 10, -4 }, { -15325, 10, -4 }, { -29883, 10, -4 }, { -26023, 10, -4 }, { 716, 10, -3 }, { -13945, 10, -4 }, { -643, 10, -4 }, { 20941, 10, -4 }, { 27709, 10, -4 }, { 49162, 10, -4 }, { 44708, 10, -4 }, { 5524, 10, -4 }, { -5263, 10, -4 }, { -1619, 10, -4 }, { 49717, 10, -4 }, { 32623, 10, -4 }, { 22743, 10, -4 }, { 871, 10, -4 }, { -12991, 10, -4 }, { -11571, 10, -4 }, { 2667, 10, -3 }, { 43765, 10, -4 }, { -36524, 10, -4 }, { 13558, 10, -4 }, { 2617, 10, -4 }, { 20143, 10, -4 }, { 45342, 10, -4 }, { 32974, 10, -4 }, { 28158, 10, -4 }, { -171, 10, -4 }, { -26164, 10, -4 }, { -45752, 10, -4 }, { -25525, 10, -4 }, { -1232, 10, -3 }, { -38217, 10, -4 }, { -31349, 10, -4 } }, z { { -19459, 10, -4 }, { -97, 10, -2 }, { -13072, 10, -4 }, { -7552, 10, -4 }, { 1391, 10, -4 }, { 269, 10, -4 }, { 3039, 10, -4 }, { -16758, 10, -4 }, { -7196, 10, -4 }, { 14102, 10, -4 }, { -6427, 10, -4 }, { -5666, 10, -4 }, { -3126, 10, -4 }, { 3511, 10, -4 }, { 16462, 10, -4 }, { -10428, 10, -4 }, { -5519, 10, -4 }, { 7758, 10, -4 }, { -3306, 10, -4 }, { 2357, 10, -3 }, { 7172, 10, -4 }, { 3877, 10, -4 }, { -497, 10, -3 }, { 1029, 10, -3 }, { 4622, 10, -4 }, { -4562, 10, -4 }, { 12656, 10, -4 }, { -605, 10, -4 }, { -3709, 10, -4 }, { -422, 10, -3 }, { 12998, 10, -4 }, { 456, 10, -3 }, { 985, 10, -3 }, { -2505, 10, -3 }, { -21571, 10, -4 }, { -14431, 10, -4 }, { 11418, 10, -4 }, { 4494, 10, -4 }, { -1239, 10, -3 }, { 1014, 10, -4 }, { 13569, 10, -4 }, { 25088, 10, -4 }, { -9376, 10, -4 }, { -13252, 10, -4 }, { -10154, 10, -4 }, { 29589, 10, -4 }, { 18336, 10, -4 }, { 305, 10, -2 }, { 10939, 10, -4 }, { 15034, 10, -4 }, { -4204, 10, -4 }, { 988, 10, -4 }, { 14696, 10, -4 }, { 17123, 10, -4 }, { 1204, 10, -4 }, { 13814, 10, -4 }, { -2979, 10, -4 }, { -1145, 10, -3 }, { 19263, 10, -4 }, { 4209, 10, -4 }, { -2377, 10, -4 }, { -10791, 10, -4 }, { 1983, 10, -3 }, { 4825, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315B00600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716688, 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 { 40597, 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 { "10165383 225 17916584392545634328", "1100329 8 17906455428641062241", "11421498 54 18337391659501128144", "11513181 2 18130223766250633775", "11578080 2 18129667395981471864", "12058002 1 17532113698942324766", "12293681 4 18116439321916536899", "12422481 6 18271229544544932026", "12788726 201 18261959647103357265", "13140716 1 18197780998855268621", "13540713 4 18200873960067499748", "13692114 37 17982156835164895829", "140371 6 18262808487612998321", "14790565 3 18195532712800436092", "14866123 147 17831019018740502371", "14955137 171 18192999450466868614", "18681886 176 17836084846275801443", "19301679 30 18408890650794606531", "20691752 17 18263383463337932514", "21033648 29 17774996929930456067", "23559900 14 18197214737677227934", "25222932 49 17533205608041098986", "3380486 145 18268411590225645391", "350125 39 18270119003277089606", "4340502 62 17988084525398437050", "465052 167 17968934327066463170", "469060 322 18339654433262827073", "6004065 56 18122056770411437519", "6086070 43 16701720688643162281", "9777508 108 18194683657652335725" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63097, 10, -2 }, { 1173, 10, -2 }, { 547, 10, -2 }, { 151, 10, -2 }, { 491, 10, -2 }, { 331, 10, -2 }, { -3, 10, -1 }, { -332, 10, -2 }, { -354, 10, -2 }, { 515, 10, -2 }, { 36, 10, -2 }, { -72, 10, -2 }, { -28, 10, -2 }, { 142, 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 { 1335246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3532, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 74, 68, 143, 152, 26, 123, 44, 100, 111, 97, 42, 34, 118, 120, 104, 14, 89, 90, 49, 21, 76, 117, 107, 61, 64, 31, 43, 95, 75, 138, 114, 137, 38, 139, 91, 66, 154, 6, 17, 96, 70, 57, 132, 50, 85, 102, 125, 133, 142, 24, 113, 23, 8, 129, 69, 25, 108, 105, 55, 53, 80, 145, 110, 122, 151, 101, 36, 109, 150, 153, 10, 16, 13, 79, 127, 33, 140, 18, 7, 149, 72, 40, 106, 87, 119, 63, 88, 77, 83, 46, 41, 45, 99, 2, 27, 136, 148, 121, 35, 20, 28, 141, 147, 12, 135, 11, 71, 144, 116, 131, 86, 67, 73, 15, 134, 126, 29, 37, 128, 98, 60, 52, 47, 22, 30, 130, 4, 81, 115, 65, 32, 62, 93, 56, 124, 3, 9, 5, 39, 112, 84, 51, 103, 59, 82, 58, 78, 19, 92, 146, 94, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "10 -0.14", "11 0.57", "12 -0.15", "13 0.3", "14 0.2", "15 -0.15", "16 -0.04", "18 -0.14", "19 -0.15", "2 -0.28", "20 0.14", "22 -0.14", "23 -0.15", "24 0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "36 0.15", "37 0.37", "4 -0.66", "42 0.15", "45 0.15", "5 -0.73", "51 0.15", "58 0.15", "59 0.15", "6 0.5", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.14", "8 0.48", "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 { "8", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 5 donor", "5 2 16 23 28 29 rings", "6 22 26 27 30 31 32 rings", "6 7 10 12 15 18 19 rings" } } }, count { heavy-atom 32, 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 } } }