PC-Compound ::= { id { id cid 777542 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 15, 14, 16, 5, 6, 7, 8, 9, 10, 23, 24, 25, 26, 27, 28, 29, 30, 31, 11, 32, 12, 33, 13, 34, 13, 35, 14, 16, 36, 37, 17, 18, 19, 20, 38, 21, 39, 22, 40, 22, 41, 42 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 6262, 10, -4 }, { 124, 10, -4 }, { 23972, 10, -4 }, { -56646, 10, -4 }, { -42232, 10, -4 }, { -63979, 10, -4 }, { -64123, 10, -4 }, { -57586, 10, -4 }, { -40338, 10, -4 }, { -31917, 10, -4 }, { -27264, 10, -4 }, { -18844, 10, -4 }, { -16518, 10, -4 }, { -2884, 10, -4 }, { 20086, 10, -4 }, { 28809, 10, -4 }, { 43628, 10, -4 }, { 48843, 10, -4 }, { 51533, 10, -4 }, { 62703, 10, -4 }, { 65392, 10, -4 }, { 70977, 10, -4 }, { -7416, 10, -3 }, { -64877, 10, -4 }, { -58714, 10, -4 }, { -65028, 10, -4 }, { -74308, 10, -4 }, { -5896, 10, -3 }, { -68065, 10, -4 }, { -52903, 10, -4 }, { -53003, 10, -4 }, { -48537, 10, -4 }, { -33149, 10, -4 }, { -2567, 10, -3 }, { -10785, 10, -4 }, { 22121, 10, -4 }, { 22062, 10, -4 }, { 42792, 10, -4 }, { 47389, 10, -4 }, { 67059, 10, -4 }, { 71838, 10, -4 }, { 81769, 10, -4 } }, y { { 3115, 10, -4 }, { 253, 10, -2 }, { -16853, 10, -4 }, { -6691, 10, -4 }, { -1338, 10, -4 }, { -1645, 10, -4 }, { -1703, 10, -4 }, { -22118, 10, -4 }, { 12255, 10, -4 }, { -10389, 10, -4 }, { 17117, 10, -4 }, { -5528, 10, -4 }, { 8225, 10, -4 }, { 1329, 10, -3 }, { 684, 10, -3 }, { -556, 10, -3 }, { -3902, 10, -4 }, { 8835, 10, -4 }, { -15172, 10, -4 }, { 10385, 10, -4 }, { -13623, 10, -4 }, { -843, 10, -4 }, { -5681, 10, -4 }, { 927, 10, -3 }, { -4711, 10, -4 }, { 921, 10, -3 }, { -5745, 10, -4 }, { -4809, 10, -4 }, { -25373, 10, -4 }, { -26493, 10, -4 }, { -26533, 10, -4 }, { 19354, 10, -4 }, { -21144, 10, -4 }, { 27869, 10, -4 }, { -12814, 10, -4 }, { 12645, 10, -4 }, { 1264, 10, -3 }, { 17828, 10, -4 }, { -25203, 10, -4 }, { 20333, 10, -4 }, { -22364, 10, -4 }, { 362, 10, -4 } }, z { { 23, 10, -3 }, { 225, 10, -4 }, { 64, 10, -3 }, { -175, 10, -4 }, { -81, 10, -4 }, { -12791, 10, -4 }, { 12381, 10, -4 }, { -215, 10, -4 }, { -28, 10, -4 }, { -44, 10, -4 }, { 66, 10, -4 }, { 52, 10, -4 }, { 107, 10, -4 }, { 187, 10, -4 }, { 323, 10, -4 }, { 359, 10, -4 }, { 66, 10, -4 }, { -228, 10, -4 }, { 96, 10, -4 }, { -507, 10, -4 }, { -181, 10, -4 }, { -483, 10, -4 }, { -13315, 10, -4 }, { -13022, 10, -4 }, { -21908, 10, -4 }, { 12651, 10, -4 }, { 12771, 10, -4 }, { 21542, 10, -4 }, { -282, 10, -4 }, { -9111, 10, -4 }, { 8714, 10, -4 }, { -58, 10, -4 }, { -83, 10, -4 }, { 105, 10, -4 }, { 77, 10, -4 }, { -8735, 10, -4 }, { 9399, 10, -4 }, { -238, 10, -4 }, { 327, 10, -4 }, { -737, 10, -4 }, { -162, 10, -4 }, { -698, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000BDD4600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 719216, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10299344 5 18273218598863514747", "10595046 47 18408605830080297008", "10968037 39 18408041827432431839", "11315181 36 18413109472493836273", "11524674 6 16343702153482112103", "11963148 33 18411411821961779198", "12091667 2 17385442125041623819", "12107183 9 17472979502684621584", "12166972 35 18040157318775261740", "12236239 1 18259985955344032948", "12516196 113 18343864432972513168", "12596602 18 17131833192030999291", "12616971 3 15769765879812900952", "12760667 363 18413670214918222913", "12838862 33 18337934758105293743", "13288520 33 18411136940164912733", "13402501 40 18410856568393728794", "13668630 136 17313107444929972874", "13685833 64 18410014342354496427", "13862211 1 18341611534084887655", "14123256 10 18408887347974785188", "14178184 131 18057324105727086447", "1420 363 18409733954379103370", "14251732 16 18411418436247149256", "14251752 14 17749661918378200021", "14251764 18 18131353020215476305", "14251764 46 18260546723554145200", "14461889 52 18338229475383979106", "15183329 4 18334289851352813731", "15196674 1 18410573946876573098", "15716309 27 18201720647865141199", "17093844 174 18409446978092865617", "17780758 139 17917998274457621923", "17844677 252 18412832365430631552", "18006028 8 18273493477034449553", "20028762 73 18411697661067951702", "21236236 1 18340769248138529481", "21267235 1 18410017636562770297", "21521721 280 17917429869668985330", "21623969 137 17775570823344730238", "220451 1 14476957879181265220", "22224240 67 16773791507075240230", "22896161 15 18410856581726607724", "23035841 295 18413389834678274346", "23198884 109 14851603267705441589", "23522609 53 18126034699768857817", "23559900 14 18338228392693887625", "3004659 81 18040995154776869332", "335352 9 18410288113373337645", "34797466 226 17632303397858210356", "4073 2 18041003989999507386", "4214541 1 18410855417200081544", "4325135 7 18408887347948476724", "445580 204 13551458234366402655", "4463277 17 18410856555487487489", "465052 167 18202285814385593486", "5104073 3 18271520889103015288", "5385378 56 9439138562481682556", "5486654 2 18410296934771894214", "59682541 35 18270953640356627592", "999808 66 18041289850343705171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43514, 10, -2 }, { 2066, 10, -2 }, { 189, 10, -2 }, { 75, 10, -2 }, { 989, 10, -2 }, { 11, 10, -2 }, { -1, 10, -2 }, { -66, 10, -1 }, { -32, 10, -2 }, { -34, 10, -2 }, { 1, 10, -2 }, { -96, 10, -2 }, { -3, 10, -2 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 926323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2424, 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, 80, 79, 77, 22, 62, 60, 67, 40, 72, 49, 9, 41, 19, 83, 63, 69, 51, 66, 76, 15, 30, 31, 24, 34, 81, 54, 74, 37, 82, 33, 61, 53, 50, 86, 58, 4, 64, 45, 26, 68, 48, 12, 47, 55, 18, 28, 85, 2, 65, 56, 70, 10, 27, 32, 35, 42, 44, 46, 36, 3, 57, 13, 78, 25, 73, 8, 43, 20, 7, 17, 29, 75, 5, 14, 71, 59, 52, 11, 38, 23, 16, 84, 6, 21, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.43", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.09", "14 0.63", "15 0.34", "16 0.42", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 0.14", "40 0.15", "41 0.15", "42 0.15", "5 -0.14", "9 -0.15" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 2 acceptor", "1 3 acceptor", "4 4 6 7 8 hydrophobe", "6 17 18 19 20 21 22 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 22, 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 2 } }