PC-Compound ::= { id { id cid 56074635 }, 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 }, element { o, o, o, o, o, o, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 18, 24, 12, 23, 25, 23, 8, 8, 11, 12, 28, 14, 10, 12, 26, 27, 14, 15, 13, 16, 17, 23, 20, 21, 29, 19, 30, 18, 31, 19, 32, 22, 33, 22, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 5276, 10, -3 }, { -10548, 10, -4 }, { 37757, 10, -4 }, { 15863, 10, -4 }, { -29545, 10, -4 }, { -21276, 10, -4 }, { 3346, 10, -4 }, { -29071, 10, -4 }, { -20012, 10, -4 }, { -33603, 10, -4 }, { 15865, 10, -4 }, { -8759, 10, -4 }, { 27004, 10, -4 }, { -37664, 10, -4 }, { -42189, 10, -4 }, { 17125, 10, -4 }, { 394, 10, -2 }, { 4066, 10, -3 }, { 29521, 10, -4 }, { -50311, 10, -4 }, { -54836, 10, -4 }, { -58898, 10, -4 }, { 26022, 10, -4 }, { 53339, 10, -4 }, { 38047, 10, -4 }, { -18171, 10, -4 }, { -19719, 10, -4 }, { 3035, 10, -4 }, { -39171, 10, -4 }, { 9034, 10, -4 }, { 48218, 10, -4 }, { 29808, 10, -4 }, { -53614, 10, -4 }, { -6152, 10, -3 }, { -68744, 10, -4 }, { 63698, 10, -4 }, { 4714, 10, -3 }, { 50894, 10, -4 }, { 36208, 10, -4 }, { 30633, 10, -4 }, { 47991, 10, -4 } }, y { { -19572, 10, -4 }, { -15273, 10, -4 }, { 26181, 10, -4 }, { 26732, 10, -4 }, { 16444, 10, -4 }, { -3863, 10, -4 }, { 3458, 10, -4 }, { 4563, 10, -4 }, { 6818, 10, -4 }, { 1465, 10, -4 }, { -218, 10, -3 }, { -3143, 10, -4 }, { 5866, 10, -4 }, { 509, 10, -4 }, { -2588, 10, -4 }, { -1607, 10, -3 }, { 2, 10, -3 }, { -13871, 10, -4 }, { -21917, 10, -4 }, { -4498, 10, -4 }, { -7596, 10, -4 }, { -855, 10, -3 }, { 20409, 10, -4 }, { -33829, 10, -4 }, { 40485, 10, -4 }, { 16152, 10, -4 }, { 953, 10, -3 }, { 13617, 10, -4 }, { -1934, 10, -4 }, { -2301, 10, -3 }, { 6043, 10, -4 }, { -32761, 10, -4 }, { -5306, 10, -4 }, { -10759, 10, -4 }, { -12451, 10, -4 }, { -36639, 10, -4 }, { -38093, 10, -4 }, { -37975, 10, -4 }, { 44654, 10, -4 }, { 4415, 10, -3 }, { 4357, 10, -3 } }, z { { -4566, 10, -4 }, { 8797, 10, -4 }, { 4809, 10, -4 }, { -2279, 10, -4 }, { -20875, 10, -4 }, { -2194, 10, -3 }, { 5741, 10, -4 }, { -16901, 10, -4 }, { 10667, 10, -4 }, { 6991, 10, -4 }, { 3127, 10, -4 }, { 8351, 10, -4 }, { 722, 10, -4 }, { -6318, 10, -4 }, { 17211, 10, -4 }, { 2945, 10, -4 }, { -1866, 10, -4 }, { -205, 10, -3 }, { 355, 10, -4 }, { -9411, 10, -4 }, { 14119, 10, -4 }, { 809, 10, -4 }, { 83, 10, -3 }, { -4594, 10, -4 }, { 5326, 10, -4 }, { 5212, 10, -4 }, { 21301, 10, -4 }, { 5849, 10, -4 }, { 27631, 10, -4 }, { 4696, 10, -4 }, { -3919, 10, -4 }, { 358, 10, -4 }, { -19738, 10, -4 }, { 22074, 10, -4 }, { -1597, 10, -4 }, { -676, 10, -3 }, { -12554, 10, -4 }, { 5245, 10, -4 }, { -462, 10, -3 }, { 12487, 10, -4 }, { 8657, 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 "0357A18B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 914847, 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 { 45755, 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 { "10366900 7 17240489087171851715", "10411042 1 18195534697544402994", "10670039 82 15936692558241628150", "12166972 35 18114192882670663558", "12236239 1 17775568628531922235", "12403259 415 18040151820900273381", "12616971 3 17917997170044533931", "12730499 353 18265060300243085336", "13009979 54 17702674237594449096", "13533116 47 18341899618499347785", "13631057 29 11027242401723461073", "13782708 43 17894355449233422915", "13955234 65 18341613763278377312", "15131766 46 17984976249040216873", "15183329 4 14851892379556751562", "15961568 22 16733835331599508156", "17349148 13 18060140894980393082", "17844677 252 18412550890432464657", "1813 80 17987247638183070902", "18222031 100 18341048502659346426", "20645477 70 18409451397149723266", "21033648 29 17748821938776382853", "21709351 56 18341897325245098971", "21792961 116 18041856013244146390", "221357 26 18260827060074482727", "22182313 1 17894900854345276749", "22393880 68 17968088690760342267", "23402539 116 18127130775738554378", "23557571 272 17167867465491759843", "23559900 14 17603874407191625883", "23598288 3 17703512087046188865", "3004659 81 17346609572839185236", "341906 21 15647043867966455197", "46194498 28 17821737147662654638", "5281201 14 18334857203557964636", "7471813 234 17988924436212296928", "7495541 125 18260552212306545946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46931, 10, -2 }, { 133, 10, -1 }, { 324, 10, -2 }, { 142, 10, -2 }, { 605, 10, -2 }, { 21, 10, -1 }, { 54, 10, -2 }, { -506, 10, -2 }, { 8, 10, -2 }, { -822, 10, -2 }, { -7, 10, -2 }, { 235, 10, -2 }, { 15, 10, -2 }, { 13, 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 { 1001116, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2601, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 125, 156, 54, 42, 163, 193, 184, 185, 96, 95, 169, 41, 39, 198, 212, 162, 119, 202, 205, 209, 64, 189, 116, 94, 108, 133, 148, 150, 81, 195, 75, 204, 58, 93, 105, 182, 22, 151, 120, 61, 36, 118, 62, 53, 153, 30, 106, 180, 45, 100, 23, 186, 152, 155, 154, 192, 175, 143, 213, 200, 131, 157, 129, 115, 170, 171, 52, 47, 60, 44, 128, 206, 135, 168, 211, 132, 4, 21, 91, 167, 26, 134, 191, 112, 113, 166, 65, 117, 173, 137, 207, 107, 88, 172, 159, 124, 87, 144, 51, 145, 147, 49, 72, 18, 74, 140, 86, 139, 66, 37, 161, 194, 5, 25, 77, 83, 102, 98, 28, 76, 141, 114, 188, 177, 70, 178, 63, 149, 123, 201, 40, 104, 14, 2, 31, 92, 10, 196, 84, 158, 24, 33, 82, 181, 19, 122, 97, 7, 16, 6, 78, 164, 85, 197, 179, 48, 29, 176, 80, 55, 174, 142, 17, 127, 210, 38, 165, 160, 34, 199, 138, 203, 183, 57, 109, 20, 73, 111, 46, 187, 136, 13, 208, 27, 12, 35, 126, 79, 59, 101, 56, 32, 71, 90, 89, 190, 43, 68, 103, 15, 50, 11, 67, 110, 130, 9, 121, 69, 146, 99, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.36", "10 -0.14", "11 0.12", "12 0.57", "13 0.09", "14 0.13", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.63", "24 0.28", "25 0.28", "28 0.37", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "6 10 14 15 20 21 22 rings", "6 11 13 16 17 18 19 rings" } } }, count { heavy-atom 25, 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 9 } }