PC-Compounds ::= { { id { id cid 6900508 }, 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 }, element { s, o, o, o, o, 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, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 25, 25, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 3, 4, 9, 16, 14, 15, 22, 24, 30, 26, 31, 27, 32, 12, 13, 11, 22, 45, 28, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 17, 18, 19, 41, 20, 42, 21, 22, 21, 43, 44, 24, 25, 28, 29, 26, 46, 27, 29, 48, 47, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 10, right 28, rtop 48, rbottom 23, parity opposite, type planar } }, 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 }, conformers { { x { { -49034, 10, -4 }, { -48736, 10, -4 }, { -62424, 10, -4 }, { -39701, 10, -4 }, { -1564, 10, -4 }, { 3216, 10, -3 }, { 6374, 10, -3 }, { 75343, 10, -4 }, { -49961, 10, -4 }, { 25, 10, -3 }, { 13778, 10, -4 }, { -36905, 10, -4 }, { -60076, 10, -4 }, { -39196, 10, -4 }, { -61392, 10, -4 }, { -41437, 10, -4 }, { -27535, 10, -4 }, { -49339, 10, -4 }, { -21534, 10, -4 }, { -43339, 10, -4 }, { -29436, 10, -4 }, { -7041, 10, -4 }, { 34038, 10, -4 }, { 39861, 10, -4 }, { 42096, 10, -4 }, { 55976, 10, -4 }, { 61799, 10, -4 }, { 19398, 10, -4 }, { 53742, 10, -4 }, { 38975, 10, -4 }, { 57004, 10, -4 }, { 8049, 10, -3 }, { -32871, 10, -4 }, { -29744, 10, -4 }, { -69809, 10, -4 }, { -56803, 10, -4 }, { -29846, 10, -4 }, { -42706, 10, -4 }, { -65246, 10, -4 }, { -68339, 10, -4 }, { -21553, 10, -4 }, { -6018, 10, -3 }, { -49491, 10, -4 }, { -24957, 10, -4 }, { -4103, 10, -4 }, { 3719, 10, -3 }, { 58267, 10, -4 }, { 13379, 10, -4 }, { 45179, 10, -4 }, { 44553, 10, -4 }, { 31299, 10, -4 }, { 51399, 10, -4 }, { 50782, 10, -4 }, { 64709, 10, -4 }, { 77442, 10, -4 }, { 78062, 10, -4 }, { 91407, 10, -4 } }, y { { -2773, 10, -4 }, { -28866, 10, -4 }, { 151, 10, -3 }, { -6994, 10, -4 }, { 33557, 10, -4 }, { -2572, 10, -3 }, { 18884, 10, -4 }, { -618, 10, -3 }, { -14913, 10, -4 }, { 10796, 10, -4 }, { 11153, 10, -4 }, { -19217, 10, -4 }, { -12579, 10, -4 }, { -31613, 10, -4 }, { -25252, 10, -4 }, { 1019, 10, -3 }, { 11247, 10, -4 }, { 19371, 10, -4 }, { 21486, 10, -4 }, { 29609, 10, -4 }, { 30666, 10, -4 }, { 22573, 10, -4 }, { -2049, 10, -4 }, { -14626, 10, -4 }, { 9184, 10, -4 }, { 7839, 10, -4 }, { -4738, 10, -4 }, { -408, 10, -4 }, { -15971, 10, -4 }, { -38155, 10, -4 }, { 31362, 10, -4 }, { -19373, 10, -4 }, { -11323, 10, -4 }, { -21548, 10, -4 }, { -10132, 10, -4 }, { -4375, 10, -4 }, { -34618, 10, -4 }, { -40064, 10, -4 }, { -33608, 10, -4 }, { -23584, 10, -4 }, { 4181, 10, -4 }, { 18725, 10, -4 }, { 36745, 10, -4 }, { 38685, 10, -4 }, { 1701, 10, -4 }, { 18777, 10, -4 }, { -25689, 10, -4 }, { -9557, 10, -4 }, { -38318, 10, -4 }, { -40864, 10, -4 }, { -45851, 10, -4 }, { 34064, 10, -4 }, { 31526, 10, -4 }, { 39027, 10, -4 }, { -25994, 10, -4 }, { -23452, 10, -4 }, { -18628, 10, -4 } }, z { { -15614, 10, -4 }, { 21043, 10, -4 }, { -19053, 10, -4 }, { -25841, 10, -4 }, { 3907, 10, -4 }, { -3981, 10, -4 }, { 339, 10, -3 }, { 261, 10, -4 }, { -3578, 10, -4 }, { 86, 10, -4 }, { 59, 10, -3 }, { 2229, 10, -4 }, { 7142, 10, -4 }, { 10761, 10, -4 }, { 1547, 10, -3 }, { -6343, 10, -4 }, { -5932, 10, -4 }, { 573, 10, -4 }, { 14, 10, -2 }, { 7904, 10, -4 }, { 8316, 10, -4 }, { 1854, 10, -4 }, { -577, 10, -4 }, { -2149, 10, -4 }, { 1283, 10, -4 }, { 1571, 10, -4 }, { -1, 10, -4 }, { -848, 10, -4 }, { -186, 10, -3 }, { -5498, 10, -4 }, { 4915, 10, -4 }, { -1421, 10, -4 }, { 8645, 10, -4 }, { -5705, 10, -4 }, { 2791, 10, -4 }, { 13605, 10, -4 }, { 15593, 10, -4 }, { 4719, 10, -4 }, { 9504, 10, -4 }, { 23761, 10, -4 }, { -11602, 10, -4 }, { 42, 10, -3 }, { 13306, 10, -4 }, { 14128, 10, -4 }, { -1062, 10, -4 }, { 2465, 10, -4 }, { -3074, 10, -4 }, { -2347, 10, -4 }, { -14526, 10, -4 }, { 3533, 10, -4 }, { -6848, 10, -4 }, { -41, 10, -2 }, { 13929, 10, -4 }, { 6258, 10, -4 }, { 6757, 10, -4 }, { -11293, 10, -4 }, { -941, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00694B1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1039811, 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 { 60932, 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 { "10391435 84 18335128847370450040", "10462674 296 17551787448892477302", "10595046 47 18272646810347965708", "10677351 27 18268452190403463300", "11135609 12 18189058745443946857", "11227688 84 17838887489226231789", "117089 54 18118692252008994435", "12760667 363 18411982503477493491", "14279260 333 18261950756954136498", "14461889 52 18341322367090769216", "14840074 17 17775285001697533855", "14844126 61 17989200426911383061", "15064986 266 18411424994783938745", "15082195 135 17896615053920303508", "15183329 4 18186795847107721042", "15351339 4 18041269985692940435", "15361156 5 18343294882287789429", "15510800 12 18044090379574386123", "17627616 140 17824536379834915707", "17686467 74 18411133650579264464", "21236236 1 18342738494695775313", "21796203 349 17914355686465404361", "23559900 14 18338225094127699969", "25025965 108 17915437446535417574", "395649 100 18334016069300904962", "4073 2 18410576171590719272", "484985 159 18334017203546668531", "484989 97 18411986871538355082", "5104073 3 18343299245721069256", "5109719 28 17630875209658613432", "54583773 228 18260840337068511284", "58260988 114 18187943789514480681", "6009941 240 18260261920056940925", "6431902 208 18411699902560156775", "999808 66 18408608084742799251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60637, 10, -2 }, { 2185, 10, -2 }, { 451, 10, -2 }, { 129, 10, -2 }, { 2223, 10, -2 }, { 34, 10, -2 }, { 37, 10, -2 }, { 854, 10, -2 }, { -47, 10, -2 }, { -145, 10, -2 }, { -157, 10, -2 }, { -309, 10, -2 }, { 67, 10, -2 }, { 235, 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 { 1270371, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 344, 10, 0 } } } } }, 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, 50, 14, 60, 47, 52, 43, 65, 53, 17, 45, 25, 41, 48, 4, 8, 71, 15, 40, 62, 26, 69, 67, 23, 75, 72, 24, 30, 28, 5, 56, 20, 77, 46, 63, 2, 44, 9, 64, 33, 22, 76, 68, 34, 19, 61, 35, 70, 27, 73, 11, 21, 51, 74, 55, 29, 54, 59, 31, 12, 58, 32, 37, 42, 18, 49, 38, 6, 57, 10, 66, 13, 3, 7, 36, 16, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.45", "10 -0.37", "11 -0.51", "12 0.36", "13 0.36", "14 0.28", "15 0.28", "16 -0.01", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.54", "23 0.09", "24 0.08", "25 -0.15", "26 0.08", "27 0.08", "28 0.3", "29 -0.15", "3 -0.65", "30 0.28", "31 0.28", "32 0.28", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.06", "5 -0.57", "6 -0.36", "7 -0.36", "8 -0.36", "9 -0.85" } }, { 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 { 102, 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 { "12", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 16 17 18 19 20 21 rings", "6 2 9 12 13 14 15 rings", "6 23 24 25 26 27 29 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }