PC-Compounds ::= { { id { id cid 180496 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 12, 18, 22, 18, 7, 10, 12, 11, 15, 33, 8, 11, 24, 9, 25, 26, 10, 27, 28, 29, 30, 13, 14, 31, 32, 16, 17, 18, 34, 35, 19, 36, 20, 37, 21, 38, 21, 39, 40, 23, 41, 42, 43, 44, 45 }, order { double, double, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 11, below 24, 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 }, conformers { { x { { -20589, 10, -4 }, { 7133, 10, -4 }, { -22834, 10, -4 }, { -41818, 10, -4 }, { -123, 10, -3 }, { -31687, 10, -4 }, { -14284, 10, -4 }, { -20126, 10, -4 }, { -13731, 10, -4 }, { 239, 10, -4 }, { -22324, 10, -4 }, { 8746, 10, -4 }, { 22181, 10, -4 }, { 31978, 10, -4 }, { -40847, 10, -4 }, { 39813, 10, -4 }, { 3327, 10, -3 }, { -35378, 10, -4 }, { 48942, 10, -4 }, { 42398, 10, -4 }, { 50234, 10, -4 }, { -16961, 10, -4 }, { -3128, 10, -4 }, { -13082, 10, -4 }, { -31056, 10, -4 }, { -1691, 10, -3 }, { -13587, 10, -4 }, { -19233, 10, -4 }, { 7191, 10, -4 }, { 4241, 10, -4 }, { 25859, 10, -4 }, { 2113, 10, -3 }, { -32225, 10, -4 }, { -43159, 10, -4 }, { -49917, 10, -4 }, { 38886, 10, -4 }, { 27207, 10, -4 }, { 55037, 10, -4 }, { 43399, 10, -4 }, { 57338, 10, -4 }, { -16271, 10, -4 }, { -23204, 10, -4 }, { -3584, 10, -4 }, { 3292, 10, -4 }, { 1518, 10, -4 } }, y { { 9488, 10, -4 }, { -565, 10, -4 }, { -22099, 10, -4 }, { -30089, 10, -4 }, { 20309, 10, -4 }, { 2236, 10, -4 }, { 1856, 10, -3 }, { 32619, 10, -4 }, { 39768, 10, -4 }, { 33777, 10, -4 }, { 9671, 10, -4 }, { 10717, 10, -4 }, { 1485, 10, -3 }, { 3581, 10, -4 }, { -6938, 10, -4 }, { 2172, 10, -4 }, { -5517, 10, -4 }, { -20971, 10, -4 }, { -8331, 10, -4 }, { -16021, 10, -4 }, { -17427, 10, -4 }, { -35134, 10, -4 }, { -34655, 10, -4 }, { 1399, 10, -3 }, { 32891, 10, -4 }, { 37472, 10, -4 }, { 50642, 10, -4 }, { 37418, 10, -4 }, { 39293, 10, -4 }, { 33453, 10, -4 }, { 23555, 10, -4 }, { 17871, 10, -4 }, { 3115, 10, -4 }, { -3278, 10, -4 }, { -7222, 10, -4 }, { 918, 10, -3 }, { -4544, 10, -4 }, { -9432, 10, -4 }, { -2311, 10, -3 }, { -25608, 10, -4 }, { -38274, 10, -4 }, { -42241, 10, -4 }, { -31015, 10, -4 }, { -27742, 10, -4 }, { -44555, 10, -4 } }, z { { -13676, 10, -4 }, { 6729, 10, -4 }, { 3085, 10, -4 }, { -717, 10, -3 }, { 1254, 10, -4 }, { 5458, 10, -4 }, { 7485, 10, -4 }, { 8248, 10, -4 }, { -3629, 10, -4 }, { -4207, 10, -4 }, { -1519, 10, -4 }, { 2047, 10, -4 }, { -341, 10, -3 }, { -2384, 10, -4 }, { -927, 10, -4 }, { 907, 10, -3 }, { -12879, 10, -4 }, { -2084, 10, -4 }, { 10029, 10, -4 }, { -11919, 10, -4 }, { -465, 10, -4 }, { 2366, 10, -4 }, { 8498, 10, -4 }, { 17368, 10, -4 }, { 7839, 10, -4 }, { 17543, 10, -4 }, { -2472, 10, -4 }, { -12816, 10, -4 }, { 2212, 10, -4 }, { -14376, 10, -4 }, { 2146, 10, -4 }, { -13892, 10, -4 }, { 15563, 10, -4 }, { -10975, 10, -4 }, { 5177, 10, -4 }, { 17324, 10, -4 }, { -21846, 10, -4 }, { 1895, 10, -3 }, { -20086, 10, -4 }, { 283, 10, -4 }, { -8109, 10, -4 }, { 7896, 10, -4 }, { 18815, 10, -4 }, { 2948, 10, -4 }, { 843, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0002C11000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 462813, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "116883 192 18411987987692015462", "12107183 9 18198360618579352387", "12523318 42 18267001896339158224", "12553582 1 18194421080162299962", "12769317 202 9477401000076163158", "12788726 201 18336273422306746434", "12969540 37 17761207022287396597", "13533116 47 17693379254499787263", "138480 1 15888841494341132913", "14251740 79 18338240366704084146", "14251751 93 18338515218719748990", "14251757 5 18262815054676464654", "14363568 33 17255430608438090690", "14863182 85 16172291920117414503", "14866123 147 18269561555219057033", "15352361 1 18340204197339257151", "15422964 175 18197490946913841853", "15927050 60 17837489653502180053", "19141452 34 18270971150274128881", "20403669 9 18413109493357022359", "20600515 1 18272102586641969621", "20775438 99 16902959079480563543", "21452121 199 18266454497961648776", "23559900 14 17764020664185023369", "3027735 51 18268990882545347475", "316301 35 18197778800660941622", "338550 245 18046074765717510446", "463206 1 18261673782791681931", "5104073 3 18058159532741664864", "602551 16 18339080368397623698", "6433294 58 17832427874843882047", "9709674 26 18200876158911400734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43989, 10, -2 }, { 911, 10, -2 }, { 504, 10, -2 }, { 105, 10, -2 }, { 833, 10, -2 }, { 1, 10, -1 }, { 1, 10, -1 }, { 602, 10, -2 }, { 46, 10, -2 }, { -553, 10, -2 }, { -18, 10, -2 }, { 56, 10, -2 }, { 7, 10, -2 }, { -18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 911001, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2503, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 79, 20, 63, 19, 62, 58, 18, 43, 32, 56, 38, 44, 65, 74, 48, 3, 36, 61, 12, 59, 66, 6, 33, 54, 17, 26, 84, 24, 49, 73, 83, 71, 72, 64, 22, 23, 53, 5, 52, 81, 16, 41, 37, 21, 27, 77, 2, 39, 14, 50, 11, 57, 76, 28, 13, 8, 10, 34, 46, 31, 45, 82, 60, 9, 70, 67, 40, 25, 42, 75, 68, 78, 35, 47, 4, 30, 69, 55, 51, 7, 29, 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 { "26", "1 -0.57", "10 0.3", "11 0.57", "12 0.57", "13 0.2", "14 -0.14", "15 0.36", "16 -0.15", "17 -0.15", "18 0.66", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.28", "3 -0.43", "33 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.66", "6 -0.73", "7 0.36" } }, { 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 { 1, 10, 1 } }, { 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 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 10 rings", "6 14 16 17 19 20 21 rings" } } }, count { heavy-atom 23, 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 } } }