PC-Compound ::= { id { id cid 3603557 }, 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, 58, 59 }, element { o, o, o, o, n, n, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 29, 29, 30, 31, 31, 31, 32, 33, 33, 33 }, aid2 { 13, 26, 31, 28, 32, 32, 11, 17, 45, 21, 30, 8, 9, 15, 16, 11, 34, 35, 13, 36, 37, 11, 12, 13, 14, 18, 38, 17, 19, 39, 40, 41, 42, 43, 44, 20, 22, 23, 21, 25, 24, 46, 24, 26, 47, 27, 48, 49, 29, 50, 28, 28, 51, 30, 52, 53, 54, 55, 56, 33, 57, 58, 59 }, order { double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 18, below 38, parity any, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 19325, 10, -4 }, { -19121, 10, -4 }, { -35835, 10, -4 }, { -49012, 10, -4 }, { 26107, 10, -4 }, { -13272, 10, -4 }, { 42211, 10, -4 }, { 41801, 10, -4 }, { 38686, 10, -4 }, { 21475, 10, -4 }, { 29254, 10, -4 }, { 8431, 10, -4 }, { 25791, 10, -4 }, { 7106, 10, -4 }, { 5641, 10, -3 }, { 32431, 10, -4 }, { 15778, 10, -4 }, { -3503, 10, -4 }, { -2766, 10, -4 }, { 1422, 10, -3 }, { -4124, 10, -4 }, { -5918, 10, -4 }, { -11813, 10, -4 }, { 4334, 10, -4 }, { -11519, 10, -4 }, { -16795, 10, -4 }, { -22691, 10, -4 }, { -25182, 10, -4 }, { -20966, 10, -4 }, { -21449, 10, -4 }, { -12896, 10, -4 }, { -47708, 10, -4 }, { -58792, 10, -4 }, { 42869, 10, -4 }, { 50371, 10, -4 }, { 46587, 10, -4 }, { 3768, 10, -3 }, { 8832, 10, -4 }, { 63815, 10, -4 }, { 57088, 10, -4 }, { 59291, 10, -4 }, { 32845, 10, -4 }, { 22045, 10, -4 }, { 34948, 10, -4 }, { 3216, 10, -3 }, { 20756, 10, -4 }, { 509, 10, -4 }, { -9936, 10, -4 }, { 3418, 10, -4 }, { -10975, 10, -4 }, { -29162, 10, -4 }, { -27642, 10, -4 }, { -286, 10, -2 }, { -15731, 10, -4 }, { -16294, 10, -4 }, { -2, 10, -1 }, { -562, 10, -2 }, { -67962, 10, -4 }, { -60536, 10, -4 } }, y { { 14011, 10, -4 }, { 23168, 10, -4 }, { 2901, 10, -3 }, { 10447, 10, -4 }, { -10752, 10, -4 }, { -49206, 10, -4 }, { 2106, 10, -3 }, { 7099, 10, -4 }, { 19726, 10, -4 }, { 1852, 10, -4 }, { -695, 10, -4 }, { -5755, 10, -4 }, { 1214, 10, -3 }, { -18509, 10, -4 }, { 26852, 10, -4 }, { 30704, 10, -4 }, { -19975, 10, -4 }, { 3637, 10, -4 }, { -28527, 10, -4 }, { -30869, 10, -4 }, { -39491, 10, -4 }, { 919, 10, -3 }, { 6511, 10, -4 }, { -40372, 10, -4 }, { -28427, 10, -4 }, { 17738, 10, -4 }, { 15059, 10, -4 }, { 20673, 10, -4 }, { -38434, 10, -4 }, { -48519, 10, -4 }, { 35684, 10, -4 }, { 22488, 10, -4 }, { 32481, 10, -4 }, { 8233, 10, -4 }, { 1098, 10, -4 }, { 14376, 10, -4 }, { 29668, 10, -4 }, { -9209, 10, -4 }, { 20417, 10, -4 }, { 36772, 10, -4 }, { 27838, 10, -4 }, { 40682, 10, -4 }, { 27302, 10, -4 }, { 31778, 10, -4 }, { -1212, 10, -3 }, { -32121, 10, -4 }, { 7, 10, -1 }, { 2326, 10, -4 }, { -48757, 10, -4 }, { -2068, 10, -3 }, { 17329, 10, -4 }, { -38315, 10, -4 }, { -56626, 10, -4 }, { 38708, 10, -4 }, { 43355, 10, -4 }, { 34735, 10, -4 }, { 39717, 10, -4 }, { 2731, 10, -3 }, { 37519, 10, -4 } }, z { { -26745, 10, -4 }, { 19672, 10, -4 }, { -1756, 10, -4 }, { 3698, 10, -4 }, { 13111, 10, -4 }, { 4261, 10, -4 }, { 812, 10, -4 }, { 7331, 10, -4 }, { -14063, 10, -4 }, { -6469, 10, -4 }, { 4236, 10, -4 }, { -883, 10, -3 }, { -16441, 10, -4 }, { -211, 10, -4 }, { 2163, 10, -4 }, { 7847, 10, -4 }, { 1085, 10, -3 }, { -6887, 10, -4 }, { -2828, 10, -4 }, { 19396, 10, -4 }, { 6002, 10, -4 }, { 5624, 10, -4 }, { -17652, 10, -4 }, { 16963, 10, -4 }, { -13906, 10, -4 }, { 7396, 10, -4 }, { -15882, 10, -4 }, { -3357, 10, -4 }, { -15783, 10, -4 }, { -6445, 10, -4 }, { 22505, 10, -4 }, { 1941, 10, -4 }, { 3448, 10, -4 }, { 18204, 10, -4 }, { 3982, 10, -4 }, { -1948, 10, -3 }, { -18587, 10, -4 }, { -19258, 10, -4 }, { -272, 10, -3 }, { -2442, 10, -4 }, { 1269, 10, -3 }, { 3331, 10, -4 }, { 7281, 10, -4 }, { 18459, 10, -4 }, { 21109, 10, -4 }, { 27997, 10, -4 }, { 14105, 10, -4 }, { -27498, 10, -4 }, { 2385, 10, -3 }, { -2147, 10, -3 }, { -24311, 10, -4 }, { -24316, 10, -4 }, { -7335, 10, -4 }, { 32623, 10, -4 }, { 15476, 10, -4 }, { 22056, 10, -4 }, { 11216, 10, -4 }, { 6409, 10, -4 }, { -609, 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 "0036FC6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1144417, 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 { 60965, 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 { "1100329 8 18337657625947440882", "11115154 58 17550928726865290359", "11421498 54 16971145881296908270", "11505856 67 17975153233089119477", "11578080 2 16840274654501416178", "11646440 116 17540250277898171706", "12156800 1 17982141703192824257", "12160290 23 17978264803681648724", "12293681 160 17758085448515379431", "12788726 201 17831024894154770324", "13140716 1 18261950756863568826", "13590594 115 17762062442645718443", "140371 6 17611185245331835110", "14363568 33 17830445086523764398", "14705955 166 17620440921271939584", "14790565 3 18411697690921044181", "14955137 171 17905889180480558798", "15420108 30 18118097218448554226", "15927050 60 18410009936351638014", "16708801 149 16049295537482728825", "17138139 8 17839983586223256095", "18681886 176 18125434211800652226", "19319366 153 18199176309719233949", "20587220 17 17625863429658269513", "20739085 24 17619339910378608466", "21796203 349 17756700841411594730", "23558518 356 18261954171653050974", "23559900 14 17835523722263651445", "24941158 1 17619664317958849243", "283562 15 17974558402094034522", "3178227 256 18119252757613730034", "3380486 145 16901304357598010222", "35225 105 18192174769622846032", "4058900 60 18268161872037219241", "469060 322 17678171801178674071", "5171179 24 17267781400866883937", "5309563 4 17399789406937636827", "57527306 92 15882446201959032993", "57527358 35 15404636717114153626", "59755656 520 18409728474085600556", "7097593 13 17189265894345522985", "7226269 152 17903068172856028718", "7399639 24 18114742612467230933", "81228 2 18048053048991267110", "9658208 31 18339657710422847260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64569, 10, -2 }, { 833, 10, -2 }, { 701, 10, -2 }, { 194, 10, -2 }, { 222, 10, -2 }, { 639, 10, -2 }, { 13, 10, -2 }, { -1116, 10, -2 }, { 0, 10, 0 }, { -78, 10, -1 }, { -219, 10, -2 }, { 27, 10, -2 }, { -11, 10, -2 }, { -201, 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 { 1430862, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 27, 28, 24, 34, 32, 26, 31, 12, 15, 21, 18, 17, 19, 20, 9, 16, 23, 22, 25, 33, 30, 3, 6, 29, 14, 4, 11, 2, 13, 7, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.57", "10 -0.12", "11 -0.04", "12 0.43", "13 0.49", "14 -0.14", "17 0.1", "18 -0.14", "2 -0.36", "20 -0.15", "21 0.31", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.23", "30 0.16", "31 0.28", "32 0.66", "33 0.06", "4 -0.57", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "8 0.14", "9 0.06" } }, { 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 { 5, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "3 7 15 16 hydrophobe", "6 14 17 19 20 21 24 rings", "6 18 22 23 26 27 28 rings", "6 5 10 11 12 14 17 rings", "6 6 19 21 25 29 30 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }