PC-Compounds ::= { { id { id cid 53299589 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 27, 29, 28, 30, 7, 13, 32, 21, 22, 22, 46, 47, 8, 11, 31, 9, 12, 10, 15, 16, 19, 33, 34, 35, 17, 36, 14, 20, 22, 23, 37, 17, 38, 39, 20, 21, 25, 24, 41, 40, 26, 24, 42, 43, 27, 44, 28, 45, 28, 48, 49, 50, 51, 52, 53 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 31, 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 }, conformers { { x { { -11254, 10, -4 }, { 64402, 10, -4 }, { 70088, 10, -4 }, { -116, 10, -2 }, { 24504, 10, -4 }, { 1895, 10, -4 }, { -25243, 10, -4 }, { -35113, 10, -4 }, { -48001, 10, -4 }, { -56869, 10, -4 }, { -26138, 10, -4 }, { -31028, 10, -4 }, { -5752, 10, -4 }, { 8192, 10, -4 }, { -52281, 10, -4 }, { -52589, 10, -4 }, { -3975, 10, -3 }, { 31298, 10, -4 }, { -69757, 10, -4 }, { 18097, 10, -4 }, { 34094, 10, -4 }, { 11889, 10, -4 }, { -65121, 10, -4 }, { -73842, 10, -4 }, { 41555, 10, -4 }, { 47209, 10, -4 }, { 54583, 10, -4 }, { 57409, 10, -4 }, { 60614, 10, -4 }, { 78511, 10, -4 }, { -26848, 10, -4 }, { -6374, 10, -4 }, { -36155, 10, -4 }, { -18954, 10, -4 }, { -23897, 10, -4 }, { -212, 10, -2 }, { -46086, 10, -4 }, { -59242, 10, -4 }, { -36585, 10, -4 }, { 1561, 10, -3 }, { -76743, 10, -4 }, { -68332, 10, -4 }, { -8384, 10, -3 }, { 38734, 10, -4 }, { 49607, 10, -4 }, { 4912, 10, -4 }, { -7601, 10, -4 }, { 69656, 10, -4 }, { 53513, 10, -4 }, { 56948, 10, -4 }, { 74312, 10, -4 }, { 79858, 10, -4 }, { 88277, 10, -4 } }, y { { -1063, 10, -4 }, { 17293, 10, -4 }, { -9912, 10, -4 }, { 9515, 10, -4 }, { -1995, 10, -3 }, { -25428, 10, -4 }, { 14377, 10, -4 }, { 4503, 10, -4 }, { 3127, 10, -4 }, { -6386, 10, -4 }, { 28121, 10, -4 }, { -3388, 10, -4 }, { 2121, 10, -4 }, { -2336, 10, -4 }, { 10985, 10, -4 }, { -14243, 10, -4 }, { -12743, 10, -4 }, { 3081, 10, -4 }, { -776, 10, -3 }, { 7125, 10, -4 }, { -10746, 10, -4 }, { -1563, 10, -3 }, { 9486, 10, -4 }, { 131, 10, -4 }, { 12412, 10, -4 }, { -14757, 10, -4 }, { 812, 10, -3 }, { -5482, 10, -4 }, { 31045, 10, -4 }, { -11617, 10, -4 }, { 15868, 10, -4 }, { 11264, 10, -4 }, { 3242, 10, -3 }, { 35101, 10, -4 }, { 27451, 10, -4 }, { -2393, 10, -4 }, { 18598, 10, -4 }, { -2161, 10, -3 }, { -18852, 10, -4 }, { 17721, 10, -4 }, { -15007, 10, -4 }, { 15655, 10, -4 }, { -1023, 10, -4 }, { 22895, 10, -4 }, { -25381, 10, -4 }, { -35094, 10, -4 }, { -23407, 10, -4 }, { 36913, 10, -4 }, { 33443, 10, -4 }, { 34019, 10, -4 }, { -19107, 10, -4 }, { -2112, 10, -4 }, { -15114, 10, -4 } }, z { { -19267, 10, -4 }, { 5207, 10, -4 }, { 5425, 10, -4 }, { 1357, 10, -4 }, { -3658, 10, -4 }, { -8192, 10, -4 }, { 489, 10, -4 }, { 59, 10, -2 }, { 492, 10, -4 }, { 6073, 10, -4 }, { 7233, 10, -4 }, { 16657, 10, -4 }, { -8758, 10, -4 }, { -6225, 10, -4 }, { -10333, 10, -4 }, { 16897, 10, -4 }, { 22145, 10, -4 }, { -1611, 10, -4 }, { 664, 10, -4 }, { -4017, 10, -4 }, { -1518, 10, -4 }, { -5943, 10, -4 }, { -1558, 10, -3 }, { -10092, 10, -4 }, { 66, 10, -3 }, { 874, 10, -4 }, { 3026, 10, -4 }, { 3132, 10, -4 }, { 4922, 10, -4 }, { -5959, 10, -4 }, { -10224, 10, -4 }, { 99, 10, -2 }, { 6184, 10, -4 }, { 2792, 10, -4 }, { 17943, 10, -4 }, { 21175, 10, -4 }, { -14956, 10, -4 }, { 21352, 10, -4 }, { 30549, 10, -4 }, { -4201, 10, -4 }, { 4796, 10, -4 }, { -23923, 10, -4 }, { -14175, 10, -4 }, { 456, 10, -4 }, { 1001, 10, -4 }, { -7965, 10, -4 }, { -5317, 10, -4 }, { 6849, 10, -4 }, { 12911, 10, -4 }, { -4962, 10, -4 }, { -12747, 10, -4 }, { -11217, 10, -4 }, { -2501, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D498500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1239096, 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 { 55884, 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 { "10 15 18261949743678873504", "10165383 225 8790884087010933197", "10835480 77 18335414652391970637", "11045977 3 18114184150616788424", "11101153 10 18202002140175566297", "11135609 201 17988353897542358568", "11315181 36 18041006128671505265", "11719270 70 18334012783313534258", "12098696 120 18265618861727309132", "12236239 1 17275105007327360295", "12516196 113 18334575746167460845", "12596602 18 17967531298531545280", "13947920 75 16271919429104058599", "14068700 675 15285359539268300575", "1454969 45 18273493485666355133", "14840074 17 17775564252319041381", "14848160 23 18186805785761939395", "14849402 71 15338539648671596306", "14856354 85 14979953701281236125", "15131766 46 17098070605100622788", "15183329 4 10953456336281912323", "15301273 46 17966969426878353654", "15419008 91 17749936860504757213", "19377110 9 16487257638599698111", "19489759 90 17676489432856667021", "20511986 3 17168130231538409499", "21315759 40 16702300135681862462", "21623969 137 18412829079279204446", "21756936 100 13182735910432431325", "23559900 14 18114461262418987761", "23569943 247 16913709700771661854", "23572383 38 18114189622727409739", "3004659 81 15864076485395246534", "335352 9 18343022178213968022", "397830 11 18114465681486200056", "4073 2 17748831833995787979", "4325135 7 17632856413003188613", "5104073 3 18267313031716319792", "5283173 99 18040993991568966653", "57527295 17 18195505041095593085", "59755656 520 14692563304198676245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58483, 10, -2 }, { 219, 10, -1 }, { 231, 10, -2 }, { 139, 10, -2 }, { 818, 10, -2 }, { 9, 10, -1 }, { 22, 10, -2 }, { 42, 10, -2 }, { 16, 10, -2 }, { 223, 10, -2 }, { 38, 10, -2 }, { -228, 10, -2 }, { -26, 10, -2 }, { 213, 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 { 1292314, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3143, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 64, 46, 62, 73, 72, 20, 45, 58, 40, 44, 14, 41, 39, 25, 60, 38, 87, 68, 16, 94, 23, 27, 97, 15, 100, 89, 74, 26, 70, 96, 7, 85, 90, 19, 66, 75, 22, 24, 59, 17, 9, 42, 67, 28, 79, 30, 99, 55, 34, 21, 81, 33, 61, 50, 18, 8, 80, 12, 35, 76, 71, 86, 83, 5, 29, 93, 91, 2, 82, 31, 77, 57, 98, 54, 65, 69, 52, 56, 4, 11, 84, 13, 53, 43, 37, 10, 92, 88, 3, 32, 63, 49, 95, 6, 78, 51, 47, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "12 -0.15", "13 0.54", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.31", "22 0.41", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 0.28", "3 -0.36", "30 0.28", "32 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.4", "5 -0.62", "6 -0.9", "7 0.44", "8 -0.14" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 18 21 25 26 27 28 rings", "6 5 14 18 20 21 22 rings", "6 8 9 10 12 16 17 rings", "6 9 10 15 19 23 24 rings" } } }, count { heavy-atom 30, 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 7 } } }