PC-Compounds ::= { { id { id cid 58612662 }, 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 }, element { s, s, 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, 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, 3, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 3, 4, 5, 8, 9, 12, 39, 10, 12, 22, 23, 9, 11, 10, 13, 14, 16, 15, 14, 30, 31, 17, 18, 32, 33, 34, 20, 35, 21, 36, 20, 21, 22, 37, 38, 40, 25, 26, 27, 28, 29, 27, 41, 28, 42, 43, 44, 45, 46, 47 }, order { single, double, double, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 6086, 10, -3 }, { 27786, 10, -4 }, { 48667, 10, -4 }, { 62007, 10, -4 }, { 72244, 10, -4 }, { 23483, 10, -4 }, { -47255, 10, -4 }, { 55175, 10, -4 }, { 4155, 10, -3 }, { 37243, 10, -4 }, { 64564, 10, -4 }, { 17567, 10, -4 }, { 46938, 10, -4 }, { 60521, 10, -4 }, { 3276, 10, -4 }, { 79248, 10, -4 }, { -1957, 10, -4 }, { -5298, 10, -4 }, { -24338, 10, -4 }, { -15764, 10, -4 }, { -19106, 10, -4 }, { -38734, 10, -4 }, { -60874, 10, -4 }, { -87902, 10, -4 }, { -67994, 10, -4 }, { -67267, 10, -4 }, { -81508, 10, -4 }, { -80781, 10, -4 }, { -102352, 10, -4 }, { 43888, 10, -4 }, { 67823, 10, -4 }, { 82913, 10, -4 }, { 81856, 10, -4 }, { 84867, 10, -4 }, { 4136, 10, -4 }, { -1455, 10, -4 }, { -19704, 10, -4 }, { -25545, 10, -4 }, { 50086, 10, -4 }, { -42306, 10, -4 }, { -631, 10, -2 }, { -61803, 10, -4 }, { -86952, 10, -4 }, { -85656, 10, -4 }, { -105191, 10, -4 }, { -104627, 10, -4 }, { -108514, 10, -4 } }, y { { -18433, 10, -4 }, { -8766, 10, -4 }, { -27072, 10, -4 }, { -2238, 10, -3 }, { -19026, 10, -4 }, { 16661, 10, -4 }, { 6193, 10, -4 }, { -176, 10, -3 }, { 1618, 10, -4 }, { 14919, 10, -4 }, { 8587, 10, -4 }, { 4944, 10, -4 }, { 25182, 10, -4 }, { 21889, 10, -4 }, { 2913, 10, -4 }, { 5726, 10, -4 }, { -9355, 10, -4 }, { 13218, 10, -4 }, { -1013, 10, -4 }, { -11318, 10, -4 }, { 11255, 10, -4 }, { -3055, 10, -4 }, { 2807, 10, -4 }, { -3935, 10, -4 }, { 5089, 10, -4 }, { -2847, 10, -4 }, { 1717, 10, -4 }, { -6219, 10, -4 }, { -7541, 10, -4 }, { 35607, 10, -4 }, { 29946, 10, -4 }, { 2875, 10, -4 }, { -1813, 10, -4 }, { 14689, 10, -4 }, { -17684, 10, -4 }, { 22857, 10, -4 }, { -20909, 10, -4 }, { 19458, 10, -4 }, { -36825, 10, -4 }, { -1298, 10, -3 }, { 9497, 10, -4 }, { -4657, 10, -4 }, { 3561, 10, -4 }, { -106, 10, -2 }, { -10275, 10, -4 }, { -16159, 10, -4 }, { 917, 10, -4 } }, z { { -66, 10, -3 }, { 56, 10, -4 }, { 5871, 10, -4 }, { -14575, 10, -4 }, { 8302, 10, -4 }, { 434, 10, -4 }, { -2111, 10, -4 }, { -362, 10, -4 }, { -73, 10, -4 }, { 161, 10, -4 }, { -413, 10, -4 }, { 405, 10, -4 }, { 105, 10, -4 }, { -184, 10, -4 }, { 641, 10, -4 }, { -728, 10, -4 }, { 4725, 10, -4 }, { -3211, 10, -4 }, { 1103, 10, -4 }, { 4956, 10, -4 }, { -2981, 10, -4 }, { 1373, 10, -4 }, { -1367, 10, -4 }, { 118, 10, -4 }, { 10409, 10, -4 }, { -12399, 10, -4 }, { 11152, 10, -4 }, { -11656, 10, -4 }, { 909, 10, -4 }, { 288, 10, -4 }, { -2, 10, -2 }, { 9178, 10, -4 }, { -8218, 10, -4 }, { -3643, 10, -4 }, { 81, 10, -2 }, { -646, 10, -3 }, { 822, 10, -3 }, { -6038, 10, -4 }, { 6151, 10, -4 }, { 4714, 10, -4 }, { 19055, 10, -4 }, { -2162, 10, -3 }, { 20375, 10, -4 }, { -20325, 10, -4 }, { 11129, 10, -4 }, { -5458, 10, -4 }, { -2298, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037E5BB600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 795785, 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 { 50877, 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 17023180574272017853", "10050765 1 16484985111606106069", "10299344 5 18060137648448717199", "10580692 12 18411419518336418721", "11135609 127 18264770051329476604", "11315181 36 18273216427081673393", "11719270 70 17131836456011056702", "12082328 90 18411416203644987797", "12089408 11 17989488533591599873", "13533116 47 18343300362560076888", "13617811 41 16370728110801449486", "14118638 360 16443615819223516545", "14170010 4 18260548935467876340", "14251764 18 18202565086012536393", "14251764 46 18410573998036366017", "14294032 229 16127276406553243057", "14849402 71 18200034070681842321", "14856354 85 16988561343192102629", "15131766 46 15623661778461137992", "15183329 4 18411698789952442249", "15198563 99 17458616767080703453", "15301273 46 17240481407949531093", "15328684 2 17417257511646086315", "15419008 47 17312813892885554677", "15510794 2 18040719186866156371", "15840311 113 17968379051855954125", "15849732 13 17603585249029892063", "16120349 18 18410009970152077192", "19301679 30 17273987843948448348", "20157964 124 18410856564662809094", "20771845 140 16630521796529131894", "20771845 171 13984660309693740658", "21150785 3 18060420240169769609", "21267235 1 18408888403840596164", "21315759 40 18131917070297898913", "21315763 28 18411982455974780217", "21362267 20 18339361985705861275", "21362267 313 16629977516850929427", "21781051 124 17168444725912462075", "21792934 111 18411973654996142384", "22224240 67 17822290215202256595", "232437 2 18410856568229730671", "23559900 14 18334855065292102672", "249057 25 17775017794797762265", "249057 3 16009035012180703119", "255183 451 17914344481429194062", "2835820 82 18268431235507101974", "335352 9 18408606981025849092", "3633792 109 18408602531075947873", "4073 2 18115591594494313674", "4625314 4 18335419098020147341", "5283156 175 17775568632853113639", "59520757 100 15936702561056859762", "67123 10 18412263965363606409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57694, 10, -2 }, { 3104, 10, -2 }, { 204, 10, -2 }, { 9, 10, -1 }, { 4811, 10, -2 }, { 31, 10, -2 }, { -9, 10, -2 }, { 538, 10, -2 }, { -59, 10, -2 }, { -569, 10, -2 }, { 0, 10, 0 }, { 91, 10, -2 }, { 2, 10, -1 }, { -31, 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 { 1250171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3174, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.49", "10 0.23", "11 -0.14", "12 0.33", "13 -0.15", "14 -0.15", "15 0.05", "16 0.14", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.3", "23 0.18", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.68", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.65", "40 0.06", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.57", "7 -0.63", "8 -0.01", "9 0.04" } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 1 3 4 5 anion", "5 2 6 9 10 12 rings", "6 15 17 18 19 20 21 rings", "6 23 24 25 26 27 28 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 29, 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 } } }