PC-Compounds ::= { { id { id cid 70495205 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 8, 9, 10, 16, 17, 28, 52, 28, 8, 11, 12, 9, 10, 29, 30, 14, 31, 32, 33, 34, 18, 35, 36, 13, 37, 15, 17, 15, 38, 39, 19, 20, 24, 25, 40, 22, 41, 23, 42, 22, 23, 26, 43, 44, 45, 46, 47, 48, 49, 27, 50, 28, 51 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 26, ltop 21, lbottom 50, right 27, rtop 28, rbottom 51, parity any, type planar } }, 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 }, conformers { { x { { -29856, 10, -4 }, { -3348, 10, -4 }, { -31173, 10, -4 }, { 60132, 10, -4 }, { 66789, 10, -4 }, { -20938, 10, -4 }, { -2586, 10, -3 }, { -28043, 10, -4 }, { -30977, 10, -4 }, { -11341, 10, -4 }, { -15134, 10, -4 }, { -19189, 10, -4 }, { -24544, 10, -4 }, { -33401, 10, -4 }, { -31651, 10, -4 }, { 7939, 10, -4 }, { -22723, 10, -4 }, { -25457, 10, -4 }, { 12746, 10, -4 }, { 14621, 10, -4 }, { 30918, 10, -4 }, { 24234, 10, -4 }, { 2611, 10, -3 }, { -10295, 10, -4 }, { -27765, 10, -4 }, { 42906, 10, -4 }, { 46433, 10, -4 }, { 58863, 10, -4 }, { -31936, 10, -4 }, { -26935, 10, -4 }, { -25235, 10, -4 }, { -41533, 10, -4 }, { -8081, 10, -4 }, { -1061, 10, -3 }, { -9657, 10, -4 }, { -7565, 10, -4 }, { -13764, 10, -4 }, { -39258, 10, -4 }, { -35919, 10, -4 }, { -31219, 10, -4 }, { 7589, 10, -4 }, { 11384, 10, -4 }, { 27711, 10, -4 }, { 31217, 10, -4 }, { -7957, 10, -4 }, { -1662, 10, -4 }, { -1218, 10, -3 }, { -35295, 10, -4 }, { -22244, 10, -4 }, { 49294, 10, -4 }, { 40393, 10, -4 }, { 68273, 10, -4 } }, y { { 14826, 10, -4 }, { 30748, 10, -4 }, { -47494, 10, -4 }, { -27313, 10, -4 }, { -9691, 10, -4 }, { -5972, 10, -4 }, { 36553, 10, -4 }, { 1314, 10, -4 }, { 2243, 10, -3 }, { 36671, 10, -4 }, { 781, 10, -4 }, { -19717, 10, -4 }, { -26177, 10, -4 }, { -5146, 10, -4 }, { -18891, 10, -4 }, { 24132, 10, -4 }, { -40508, 10, -4 }, { 4112, 10, -4 }, { 13317, 10, -4 }, { 2822, 10, -3 }, { 10678, 10, -4 }, { 659, 10, -3 }, { 21492, 10, -4 }, { -47378, 10, -4 }, { 16455, 10, -4 }, { 3674, 10, -4 }, { -8828, 10, -4 }, { -14877, 10, -4 }, { 41422, 10, -4 }, { 42283, 10, -4 }, { 18037, 10, -4 }, { 22901, 10, -4 }, { 47033, 10, -4 }, { 31374, 10, -4 }, { 9747, 10, -4 }, { -565, 10, -3 }, { -2532, 10, -3 }, { 63, 10, -4 }, { -23762, 10, -4 }, { -4128, 10, -4 }, { 10115, 10, -4 }, { 36768, 10, -4 }, { -1646, 10, -4 }, { 24853, 10, -4 }, { -56084, 10, -4 }, { -40677, 10, -4 }, { -50604, 10, -4 }, { 18158, 10, -4 }, { 25014, 10, -4 }, { 9164, 10, -4 }, { -14921, 10, -4 }, { -31793, 10, -4 } }, z { { 885, 10, -4 }, { -14356, 10, -4 }, { -1136, 10, -3 }, { -1353, 10, -4 }, { 11514, 10, -4 }, { 9007, 10, -4 }, { -8701, 10, -4 }, { -533, 10, -4 }, { -1107, 10, -3 }, { -4212, 10, -4 }, { 20994, 10, -4 }, { 7404, 10, -4 }, { -3738, 10, -4 }, { -11675, 10, -4 }, { -13277, 10, -4 }, { -10262, 10, -4 }, { -5414, 10, -4 }, { 31441, 10, -4 }, { -17645, 10, -4 }, { 128, 10, -3 }, { -1944, 10, -4 }, { -13485, 10, -4 }, { 5438, 10, -4 }, { 144, 10, -4 }, { 36056, 10, -4 }, { 2382, 10, -4 }, { -1356, 10, -4 }, { 3835, 10, -4 }, { -986, 10, -4 }, { -17982, 10, -4 }, { -19329, 10, -4 }, { -1399, 10, -3 }, { -2744, 10, -4 }, { 5364, 10, -4 }, { 17827, 10, -4 }, { 25671, 10, -4 }, { 14977, 10, -4 }, { -1919, 10, -3 }, { -22007, 10, -4 }, { 35584, 10, -4 }, { -26657, 10, -4 }, { 7144, 10, -4 }, { -19652, 10, -4 }, { 14432, 10, -4 }, { -6059, 10, -4 }, { -22, 10, -3 }, { 10411, 10, -4 }, { 43672, 10, -4 }, { 32334, 10, -4 }, { 9271, 10, -4 }, { -7982, 10, -4 }, { 1793, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433ABE500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 833587, 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 { 45729, 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 { "10483366 6 18337090312596936543", "107951 10 17024875845003154129", "10928967 22 18264791993836713646", "11014199 57 18264486368185375758", "11513181 2 17979059497370804630", "12633257 1 18059029306099805088", "14114206 34 16660633055831102084", "14279260 333 17169270339624511178", "14659021 117 18263063540030070816", "14844126 61 18261669281713207272", "14918310 93 12342430691218405278", "15927050 60 17691675693838478077", "15968369 26 16393772010130417903", "17492 89 18048873293140205494", "19930381 70 17326607506636463583", "20764821 26 17617932539932739574", "20775530 9 18053677050651018566", "21864079 5 9582425788078393669", "23728640 28 18335703797837178981", "238 59 16311332827634630421", "3383291 50 18337664209878656205", "376196 1 14831942745438722945", "463206 1 18117837917750254315", "484985 159 18262780883826695022", "56633871 153 18338240491590392939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54688, 10, -2 }, { 1023, 10, -2 }, { 601, 10, -2 }, { 226, 10, -2 }, { 219, 10, -1 }, { 442, 10, -2 }, { -251, 10, -2 }, { 743, 10, -2 }, { -171, 10, -2 }, { -456, 10, -2 }, { 226, 10, -2 }, { -262, 10, -2 }, { -121, 10, -2 }, { -165, 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 { 114478, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 89, 122, 30, 81, 11, 13, 125, 38, 3, 88, 80, 76, 52, 34, 49, 116, 5, 106, 117, 62, 37, 79, 27, 104, 45, 100, 115, 55, 20, 103, 108, 83, 56, 23, 65, 113, 15, 86, 44, 41, 1, 105, 77, 120, 61, 102, 91, 6, 121, 69, 67, 107, 95, 57, 32, 99, 59, 110, 60, 78, 14, 29, 72, 40, 47, 54, 111, 84, 53, 51, 119, 39, 17, 87, 73, 94, 71, 92, 63, 109, 75, 101, 46, 124, 93, 64, 12, 98, 43, 97, 35, 74, 22, 24, 18, 114, 70, 25, 21, 26, 9, 16, 96, 19, 118, 10, 48, 68, 50, 66, 85, 28, 123, 82, 58, 36, 33, 31, 7, 90, 42, 112, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 0.28", "11 0.28", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.08", "17 0.42", "18 -0.29", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.03", "22 -0.15", "23 -0.15", "24 0.06", "25 -0.3", "26 -0.18", "27 -0.14", "28 0.71", "3 -0.57", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.5", "6 -0.14", "8 0.08", "9 0.28" } }, { 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 { 11, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 28 anion", "6 16 19 20 21 22 23 rings", "6 6 8 12 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }