PC-Compounds ::= { { id { id cid 54897 }, 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 }, element { cl, cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 21, 27, 11, 9, 10, 11, 7, 15, 17, 12, 15, 8, 12, 11, 28, 29, 13, 30, 31, 14, 32, 33, 16, 19, 34, 35, 20, 36, 37, 18, 23, 24, 21, 38, 22, 39, 40, 41, 42, 43, 44, 45, 22, 46, 25, 47, 26, 48, 27, 49, 27, 50 }, order { 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, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 58642, 10, -4 }, { -50404, 10, -4 }, { 5875, 10, -4 }, { -1247, 10, -3 }, { 24154, 10, -4 }, { 16854, 10, -4 }, { 10488, 10, -4 }, { 2966, 10, -4 }, { -17321, 10, -4 }, { -20467, 10, -4 }, { -976, 10, -4 }, { 6263, 10, -4 }, { -11403, 10, -4 }, { -31498, 10, -4 }, { 2756, 10, -3 }, { -7371, 10, -4 }, { 33476, 10, -4 }, { 41426, 10, -4 }, { -16236, 10, -4 }, { -3976, 10, -3 }, { 46521, 10, -4 }, { 50532, 10, -4 }, { -13228, 10, -4 }, { -14902, 10, -4 }, { -26521, 10, -4 }, { -28195, 10, -4 }, { -34005, 10, -4 }, { 8618, 10, -4 }, { -5841, 10, -4 }, { -14487, 10, -4 }, { -28273, 10, -4 }, { -14031, 10, -4 }, { -24881, 10, -4 }, { -13954, 10, -4 }, { -456, 10, -4 }, { -38189, 10, -4 }, { -27302, 10, -4 }, { 29892, 10, -4 }, { 445, 10, -2 }, { -2712, 10, -3 }, { -11753, 10, -4 }, { -13465, 10, -4 }, { -33482, 10, -4 }, { -47596, 10, -4 }, { -4455, 10, -3 }, { 61094, 10, -4 }, { -7539, 10, -4 }, { -1053, 10, -3 }, { -3092, 10, -3 }, { -33907, 10, -4 } }, y { { 14067, 10, -4 }, { -34152, 10, -4 }, { 18454, 10, -4 }, { 2484, 10, -3 }, { -4614, 10, -4 }, { -2411, 10, -3 }, { -4422, 10, -4 }, { 6958, 10, -4 }, { 3494, 10, -3 }, { 23274, 10, -4 }, { 17219, 10, -4 }, { -16482, 10, -4 }, { 48716, 10, -4 }, { 12887, 10, -4 }, { -16833, 10, -4 }, { -20741, 10, -4 }, { 5075, 10, -4 }, { -1933, 10, -3 }, { 59253, 10, -4 }, { 1103, 10, -3 }, { 2625, 10, -4 }, { -10027, 10, -4 }, { -27757, 10, -4 }, { -17896, 10, -4 }, { -31898, 10, -4 }, { -22037, 10, -4 }, { -29039, 10, -4 }, { 12203, 10, -4 }, { 2803, 10, -4 }, { 31801, 10, -4 }, { 35221, 10, -4 }, { 20738, 10, -4 }, { 32995, 10, -4 }, { 51926, 10, -4 }, { 48185, 10, -4 }, { 15876, 10, -4 }, { 3217, 10, -4 }, { 14316, 10, -4 }, { -2873, 10, -3 }, { 60323, 10, -4 }, { 68965, 10, -4 }, { 56576, 10, -4 }, { 7601, 10, -4 }, { 357, 10, -3 }, { 20418, 10, -4 }, { -11903, 10, -4 }, { -30064, 10, -4 }, { -12433, 10, -4 }, { -37339, 10, -4 }, { -1973, 10, -3 } }, z { { -8285, 10, -4 }, { 5044, 10, -4 }, { 11579, 10, -4 }, { -1059, 10, -4 }, { -2526, 10, -4 }, { 5652, 10, -4 }, { -3649, 10, -4 }, { -9323, 10, -4 }, { 8321, 10, -4 }, { -13148, 10, -4 }, { 1387, 10, -4 }, { 1431, 10, -4 }, { 5592, 10, -4 }, { -11506, 10, -4 }, { 3207, 10, -4 }, { 2304, 10, -4 }, { -6158, 10, -4 }, { 5383, 10, -4 }, { 15455, 10, -4 }, { -24154, 10, -4 }, { -4068, 10, -4 }, { 1907, 10, -4 }, { -8265, 10, -4 }, { 13727, 10, -4 }, { -742, 10, -3 }, { 14574, 10, -4 }, { 4, 10, -1 }, { -17097, 10, -4 }, { -1425, 10, -3 }, { 18438, 10, -4 }, { 801, 10, -3 }, { -21629, 10, -4 }, { -15678, 10, -4 }, { -4577, 10, -4 }, { 6013, 10, -4 }, { -3347, 10, -4 }, { -8562, 10, -4 }, { -10522, 10, -4 }, { 9829, 10, -4 }, { 14999, 10, -4 }, { 13137, 10, -4 }, { 257, 10, -2 }, { -32439, 10, -4 }, { -22503, 10, -4 }, { -27108, 10, -4 }, { 3552, 10, -4 }, { -17243, 10, -4 }, { 22054, 10, -4 }, { -15739, 10, -4 }, { 23529, 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 "0000D67100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 515154, 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 { 35636, 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 { "10688039 33 17822857610199415935", "11578080 2 17916002732918346827", "12156800 1 17899381351633349217", "12788726 201 18127112109657601213", "13134695 92 18122345941225536287", "13140716 1 18410575114891406473", "13540713 5 18114187385650652906", "13590594 115 18268441307225568499", "138480 1 15888280743500631665", "14114206 34 17838294598808370917", "14178342 30 17259598371639919945", "14363568 33 17904488754763698819", "14787075 74 18267287769014285069", "15439362 3 17403458967129417977", "17138139 8 17908099310837413821", "17980427 23 17915202293540031867", "17980427 26 17190943173400199373", "19319366 153 17478043861474052185", "19427546 62 17833840369323690816", "20775438 99 16972467971453482247", "21049683 271 17683817874759976447", "21641784 216 17896053185797033038", "22182313 1 18124011671297581073", "22907989 373 18410014321011801620", "23419403 2 17773866691610837161", "23558518 356 17980758238371348503", "23559900 14 18265885875105613170", "25147074 1 17967813822166272582", "283562 15 18334864948027772458", "3380486 145 18340783614577333499", "352729 6 18266172842617287398", "4409770 3 18408880720313227207", "474 4 17689718554471850400", "5171179 24 17981312706091531117", "7164475 11 18408608063437170590", "7237137 82 18261682566336672014", "79837 15 18122344575488954016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 53857, 10, -2 }, { 925, 10, -2 }, { 667, 10, -2 }, { 145, 10, -2 }, { 957, 10, -2 }, { 1066, 10, -2 }, { -33, 10, -2 }, { -585, 10, -2 }, { -178, 10, -2 }, { -745, 10, -2 }, { 313, 10, -2 }, { -148, 10, -2 }, { 86, 10, -2 }, { 22, 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 { 1123996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3093, 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 { 2, 20, 25, 19, 24, 10, 11, 9, 36, 13, 33, 15, 27, 17, 30, 16, 12, 22, 18, 7, 29, 28, 34, 23, 26, 3, 35, 31, 8, 5, 1, 21, 32, 14, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.14", "10 0.3", "11 0.57", "12 0.17", "15 0.14", "16 0.05", "17 -0.18", "18 -0.11", "2 -0.18", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "3 -0.57", "38 0.15", "39 0.15", "4 -0.66", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.33", "50 0.15", "6 -0.57", "7 -0.33", "8 0.24", "9 0.3" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 19 hydrophobe", "1 20 hydrophobe", "1 3 acceptor", "3 5 6 15 cation", "5 5 6 7 12 15 rings", "6 16 23 24 25 26 27 rings", "6 5 15 17 18 21 22 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 1 } } }