PC-Compounds ::= { { id { id cid 56588242 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 15, 7, 9, 24, 9, 27, 28, 15, 36, 37, 7, 8, 10, 11, 9, 15, 13, 14, 12, 18, 19, 16, 25, 17, 26, 20, 29, 20, 30, 21, 31, 22, 32, 33, 23, 34, 23, 35, 38 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -12763, 10, -4 }, { 37129, 10, -4 }, { -2344, 10, -4 }, { 11852, 10, -4 }, { 38577, 10, -4 }, { 10355, 10, -4 }, { -2139, 10, -4 }, { 17931, 10, -4 }, { 9833, 10, -4 }, { 1419, 10, -3 }, { -13424, 10, -4 }, { -26709, 10, -4 }, { 12219, 10, -4 }, { 19884, 10, -4 }, { 31528, 10, -4 }, { 15944, 10, -4 }, { 23608, 10, -4 }, { -37278, 10, -4 }, { -28434, 10, -4 }, { 21639, 10, -4 }, { -49574, 10, -4 }, { -40728, 10, -4 }, { -51298, 10, -4 }, { -10221, 10, -4 }, { 7793, 10, -4 }, { 21493, 10, -4 }, { 2072, 10, -3 }, { 4641, 10, -4 }, { 14412, 10, -4 }, { 28043, 10, -4 }, { -36218, 10, -4 }, { -20455, 10, -4 }, { 24541, 10, -4 }, { -57805, 10, -4 }, { -42062, 10, -4 }, { 35144, 10, -4 }, { 48169, 10, -4 }, { -60867, 10, -4 } }, y { { 10104, 10, -4 }, { -26862, 10, -4 }, { -20249, 10, -4 }, { -38585, 10, -4 }, { -4026, 10, -4 }, { -2774, 10, -4 }, { -6566, 10, -4 }, { -14591, 10, -4 }, { -25244, 10, -4 }, { 10921, 10, -4 }, { 1573, 10, -4 }, { 548, 10, -4 }, { 16973, 10, -4 }, { 1817, 10, -3 }, { -15752, 10, -4 }, { 30276, 10, -4 }, { 3147, 10, -3 }, { 8812, 10, -4 }, { -8658, 10, -4 }, { 37524, 10, -4 }, { 7871, 10, -4 }, { -96, 10, -2 }, { -1337, 10, -4 }, { -25839, 10, -4 }, { 11464, 10, -4 }, { 13601, 10, -4 }, { -42687, 10, -4 }, { -45183, 10, -4 }, { 34988, 10, -4 }, { 37115, 10, -4 }, { 16075, 10, -4 }, { -1514, 10, -3 }, { 4788, 10, -3 }, { 14307, 10, -4 }, { -16732, 10, -4 }, { 5416, 10, -4 }, { -4756, 10, -4 }, { -2063, 10, -4 } }, z { { 18935, 10, -4 }, { -584, 10, -3 }, { 7206, 10, -4 }, { 3404, 10, -4 }, { -7338, 10, -4 }, { 2052, 10, -4 }, { 6434, 10, -4 }, { 127, 10, -4 }, { 339, 10, -3 }, { 6, 10, -3 }, { 98, 10, -2 }, { 2771, 10, -4 }, { -1235, 10, -3 }, { 10528, 10, -4 }, { -4368, 10, -4 }, { -14295, 10, -4 }, { 8586, 10, -4 }, { 6585, 10, -4 }, { -7565, 10, -4 }, { -3826, 10, -4 }, { 64, 10, -4 }, { -14086, 10, -4 }, { -10272, 10, -4 }, { 10184, 10, -4 }, { -20616, 10, -4 }, { 20265, 10, -4 }, { 647, 10, -4 }, { 6156, 10, -4 }, { -23959, 10, -4 }, { 16736, 10, -4 }, { 14596, 10, -4 }, { -11022, 10, -4 }, { -5339, 10, -4 }, { 3029, 10, -4 }, { -22168, 10, -4 }, { -6583, 10, -4 }, { -10588, 10, -4 }, { -15358, 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 "035F77D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686349, 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 { 50826, 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 17324979004924117841", "10764073 3 14499120640093160313", "10930396 42 18191561148637134834", "11370993 70 18122053466948200781", "11582403 64 16412647163420150976", "11640471 11 17391059713872617000", "12035758 1 18262221314329091984", "12467345 10 17917423250454488532", "12553582 1 18265609871294550491", "12788726 201 17252580184440554339", "13004483 165 17762053238081825587", "13134695 92 18261956245594435518", "13140716 1 18262800790699405395", "13149001 5 18262822738146207550", "13590594 115 18266466399368825609", "13911987 19 17971220095813864358", "14250199 8 18410576188991945933", "14347332 77 17835529215764960382", "14955137 171 17839217075661785467", "15439362 3 18337391646849023148", "17492 54 18261972798994415510", "1813 80 18127417756399238654", "18186145 218 18186515514897856811", "20642791 105 17545869894796545640", "21634736 98 18273492390339158527", "22149856 69 18265065794566826987", "22182313 1 18045796829255606435", "22289505 5 18043804287021963989", "2255824 54 18410571790565860539", "22907989 373 17038387060011381501", "23419403 2 14568373435655234611", "23559900 14 18271800254659887434", "23598291 2 18201164260864601117", "238 59 18337121162439707035", "2748010 2 18045518644292331802", "283562 15 17975703784157329978", "3060560 45 18409161108583980150", "312423 11 18130797771866261257", "350125 39 18047494475361866890", "4409770 3 16895949142758916967", "46194498 28 18260821593087491693", "474 4 18263356035840167313", "6287921 2 18261114140263174373", "6443956 14 18339361864300940820", "7364860 26 18341891896132331601", "7471813 234 18130501942518516833", "81228 2 17468214249206781640", "84936 182 18271525411308347897", "9981440 41 17836918267652624376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44665, 10, -2 }, { 785, 10, -2 }, { 406, 10, -2 }, { 129, 10, -2 }, { 1035, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { -82, 10, -2 }, { -237, 10, -2 }, { -564, 10, -2 }, { -23, 10, -2 }, { 29, 10, -2 }, { -52, 10, -2 }, { -25, 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 { 992136, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 19, 8, 20, 18, 15, 11, 12, 3, 16, 4, 17, 6, 10, 5, 9, 14, 7, 2, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.05", "11 0.57", "12 0.09", "13 -0.15", "14 -0.15", "15 0.72", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.27", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.37", "38 0.15", "4 -0.88", "5 -0.8", "6 -0.05", "7 -0.24", "8 -0.09", "9 -0.07" } }, { 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 { 4, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "5 3 6 7 8 9 rings", "6 10 13 14 16 17 20 rings", "6 12 18 19 21 22 23 rings" } } }, count { heavy-atom 23, 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 21 } } }