PC-Compounds ::= { { id { id cid 68051234 }, 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, 60, 61 }, element { o, o, o, n, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 15, 22, 32, 34, 31, 9, 12, 21, 14, 22, 42, 16, 23, 46, 12, 24, 30, 31, 33, 10, 17, 13, 18, 13, 14, 15, 16, 35, 36, 37, 19, 20, 20, 38, 19, 39, 40, 41, 24, 43, 44, 45, 26, 27, 47, 28, 29, 31, 28, 48, 29, 49, 52, 53, 32, 50, 51, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 77626, 10, -4 }, { -73286, 10, -4 }, { -68046, 10, -4 }, { 2568, 10, -3 }, { 72316, 10, -4 }, { -10499, 10, -4 }, { 14526, 10, -4 }, { -65337, 10, -4 }, { 27429, 10, -4 }, { 40495, 10, -4 }, { 57, 10, -1 }, { 13347, 10, -4 }, { 44608, 10, -4 }, { 61594, 10, -4 }, { 65325, 10, -4 }, { 1781, 10, -4 }, { 1657, 10, -3 }, { 48748, 10, -4 }, { 61166, 10, -4 }, { 3607, 10, -4 }, { 34902, 10, -4 }, { 82382, 10, -4 }, { -23059, 10, -4 }, { 27808, 10, -4 }, { -48153, 10, -4 }, { -34224, 10, -4 }, { -2444, 10, -3 }, { -46771, 10, -4 }, { -36987, 10, -4 }, { -78261, 10, -4 }, { -61229, 10, -4 }, { -77323, 10, -4 }, { -56983, 10, -4 }, { -72312, 10, -4 }, { 38193, 10, -4 }, { 53253, 10, -4 }, { 6507, 10, -3 }, { 17035, 10, -4 }, { 45652, 10, -4 }, { 67553, 10, -4 }, { -4523, 10, -4 }, { 68506, 10, -4 }, { 45406, 10, -4 }, { 90511, 10, -4 }, { 86868, 10, -4 }, { -10447, 10, -4 }, { 31627, 10, -4 }, { -33274, 10, -4 }, { -16047, 10, -4 }, { -85274, 10, -4 }, { -81997, 10, -4 }, { -55404, 10, -4 }, { -37968, 10, -4 }, { -87134, 10, -4 }, { -70085, 10, -4 }, { -55412, 10, -4 }, { -4722, 10, -3 }, { -62256, 10, -4 }, { -69206, 10, -4 }, { -82018, 10, -4 }, { -64812, 10, -4 } }, y { { -18874, 10, -4 }, { -27697, 10, -4 }, { 1938, 10, -4 }, { 18399, 10, -4 }, { -34131, 10, -4 }, { 24525, 10, -4 }, { 36159, 10, -4 }, { -809, 10, -3 }, { 6146, 10, -4 }, { -52, 10, -3 }, { -15904, 10, -4 }, { 24822, 10, -4 }, { -9487, 10, -4 }, { -25486, 10, -4 }, { -13016, 10, -4 }, { 18553, 10, -4 }, { 3, 10, -2 }, { 2129, 10, -4 }, { -4123, 10, -4 }, { 675, 10, -3 }, { 26471, 10, -4 }, { -25897, 10, -4 }, { 18432, 10, -4 }, { 37226, 10, -4 }, { 6286, 10, -4 }, { 25064, 10, -4 }, { 5727, 10, -4 }, { 18992, 10, -4 }, { -345, 10, -4 }, { -14907, 10, -4 }, { -53, 10, -4 }, { -28776, 10, -4 }, { -10153, 10, -4 }, { -40456, 10, -4 }, { -11562, 10, -4 }, { -31805, 10, -4 }, { -19829, 10, -4 }, { -9179, 10, -4 }, { 9078, 10, -4 }, { -1983, 10, -4 }, { 1531, 10, -4 }, { -40755, 10, -4 }, { 23961, 10, -4 }, { -32411, 10, -4 }, { -18675, 10, -4 }, { 34626, 10, -4 }, { 457, 10, -2 }, { 34964, 10, -4 }, { 402, 10, -4 }, { -8879, 10, -4 }, { -15358, 10, -4 }, { 24247, 10, -4 }, { -10218, 10, -4 }, { -33634, 10, -4 }, { -34911, 10, -4 }, { -20894, 10, -4 }, { -5345, 10, -4 }, { -6175, 10, -4 }, { -39021, 10, -4 }, { -4551, 10, -3 }, { -46608, 10, -4 } }, z { { 8516, 10, -4 }, { -10124, 10, -4 }, { -1153, 10, -3 }, { -2922, 10, -4 }, { -9763, 10, -4 }, { 63, 10, -3 }, { -10819, 10, -4 }, { 9411, 10, -4 }, { 3676, 10, -4 }, { 4787, 10, -4 }, { -405, 10, -3 }, { -4172, 10, -4 }, { -5084, 10, -4 }, { -14676, 10, -4 }, { 6849, 10, -4 }, { 163, 10, -3 }, { 9104, 10, -4 }, { 15712, 10, -4 }, { 16768, 10, -4 }, { 7981, 10, -4 }, { -917, 10, -3 }, { -3097, 10, -4 }, { 128, 10, -4 }, { -13921, 10, -4 }, { -872, 10, -4 }, { 5218, 10, -4 }, { -5463, 10, -4 }, { 4717, 10, -4 }, { -5963, 10, -4 }, { 9561, 10, -4 }, { -1384, 10, -4 }, { 3465, 10, -4 }, { 21159, 10, -4 }, { -16302, 10, -4 }, { -13626, 10, -4 }, { -1793, 10, -3 }, { -23403, 10, -4 }, { 14367, 10, -4 }, { 23482, 10, -4 }, { 25294, 10, -4 }, { 12942, 10, -4 }, { -3005, 10, -4 }, { -9717, 10, -4 }, { 279, 10, -4 }, { -10042, 10, -4 }, { -349, 10, -4 }, { -19423, 10, -4 }, { 9607, 10, -4 }, { -985, 10, -3 }, { 3677, 10, -4 }, { 19846, 10, -4 }, { 8718, 10, -4 }, { -10405, 10, -4 }, { 3973, 10, -4 }, { 8952, 10, -4 }, { 22525, 10, -4 }, { 20594, 10, -4 }, { 29886, 10, -4 }, { -26686, 10, -4 }, { -16228, 10, -4 }, { -11236, 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 "040E612200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 116138, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6612, 10, -2 } }, { 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 11959726062640135789", "10258705 36 17914342269505589446", "10533779 1 10375593651415404611", "10669705 251 18272654536820292358", "10693767 8 18335143085809444132", "10740516 88 18058181535606863062", "11607047 74 18194960970864544880", "117089 54 18337399322235233979", "12120059 9 18192407737312943866", "12522641 68 16451542460531455332", "12623949 98 17845377640272135182", "1361 4 18192151723292623759", "13782708 43 18343864429030902265", "14040222 275 18262821621311688414", "14344974 204 18201155546666816511", "14904525 67 8790344239381278647", "15183329 4 16805328751992432738", "15347591 1 18410857681376515897", "15510800 12 18409173194595649050", "16067689 68 17702678652652582979", "16991971 28 18333736793315456968", "19303781 99 18411407419318737391", "19841028 212 18261111924281504777", "20028762 73 18409728456525948922", "208703 8 18408039593680497740", "21130935 74 18272651259564494921", "21267235 1 18408043987432028617", "21585481 151 18271530805649997802", "21585482 111 10015590497296602403", "21792938 703 18260841418677745754", "23522609 53 18052289407918952817", "23569943 247 17905328425593231714", "23729417 116 18189620449884058300", "255183 451 18261115183692814004", "3383291 50 18408885144240741067", "3504750 166 18343022177945293121", "406291 66 18409728469616604931", "4169191 19 9943811071648176115", "4461854 278 18059860562507681958", "474113 269 18271236214966538519", "484989 97 17604164708331145594", "54039377 194 18410577283686607494", "5718773 13 18411417328277377683", "5758199 1 10159683703945751164", "58083652 198 15912746315790444016", "5937810 71 12035443909929539559", "636775 72 9006758896118864879", "9962374 69 18339077193810130470", "999808 66 18201436952612059991" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65719, 10, -2 }, { 2657, 10, -2 }, { 455, 10, -2 }, { 144, 10, -2 }, { 1189, 10, -2 }, { 54, 10, -2 }, { 18, 10, -2 }, { 3394, 10, -2 }, { 35, 10, -2 }, { -8, 10, -2 }, { -246, 10, -2 }, { 9, 10, -2 }, { 48, 10, -2 }, { -95, 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 { 1439512, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3535, 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 { 1, 122, 92, 135, 43, 19, 123, 126, 105, 93, 154, 86, 91, 131, 56, 73, 107, 54, 124, 144, 30, 68, 138, 97, 64, 147, 80, 130, 27, 66, 121, 34, 112, 102, 141, 96, 98, 45, 71, 14, 115, 150, 53, 137, 38, 145, 152, 15, 88, 151, 106, 129, 103, 21, 90, 118, 127, 70, 148, 149, 114, 133, 99, 110, 12, 51, 52, 95, 116, 41, 111, 109, 81, 117, 61, 125, 79, 10, 146, 49, 46, 77, 20, 140, 94, 136, 83, 23, 22, 63, 74, 44, 60, 40, 59, 142, 72, 119, 101, 128, 33, 85, 113, 42, 32, 120, 47, 48, 139, 55, 143, 100, 132, 36, 9, 11, 17, 134, 75, 69, 7, 29, 18, 78, 58, 84, 67, 108, 26, 39, 87, 89, 28, 31, 104, 62, 37, 6, 82, 8, 16, 13, 5, 65, 57, 25, 35, 24, 3, 153, 76, 2, 50, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.36", "10 0.03", "11 -0.14", "12 0.14", "13 -0.15", "14 0.41", "15 0.08", "16 0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.3", "22 0.55", "23 0.1", "24 0.08", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.3", "31 0.54", "32 0.28", "33 0.3", "34 0.28", "35 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.36", "43 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "52 0.15", "53 0.15", "6 -0.6", "7 -0.57", "8 -0.66", "9 -0.06" } }, { 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 { 88, 10, -1 } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 4 7 12 cation", "5 4 7 12 21 24 rings", "6 1 5 11 14 15 22 rings", "6 10 11 13 15 18 19 rings", "6 23 25 26 27 28 29 rings", "6 4 9 12 16 17 20 rings" } } }, count { heavy-atom 34, 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 3 } } }