PC-Compounds ::= { { id { id cid 9823787 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 26, 30, 25, 52, 7, 16, 20, 17, 19, 41, 7, 9, 12, 8, 10, 13, 11, 15, 11, 17, 19, 14, 33, 34, 16, 21, 18, 35, 36, 18, 22, 23, 37, 38, 24, 25, 39, 40, 28, 42, 27, 43, 29, 44, 26, 45, 46, 47, 27, 48, 29, 49, 50, 31, 32, 51, 53, 54, 55, 56, 57, 58 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -15498, 10, -4 }, { -59622, 10, -4 }, { 26491, 10, -4 }, { 28667, 10, -4 }, { 6774, 10, -4 }, { 4443, 10, -4 }, { 18467, 10, -4 }, { 24496, 10, -4 }, { -4098, 10, -4 }, { 16056, 10, -4 }, { 2054, 10, -4 }, { -1817, 10, -4 }, { 38671, 10, -4 }, { -14874, 10, -4 }, { -18673, 10, -4 }, { 40952, 10, -4 }, { 19646, 10, -4 }, { -2415, 10, -3 }, { -3766, 10, -4 }, { 27357, 10, -4 }, { 49818, 10, -4 }, { -27293, 10, -4 }, { 53792, 10, -4 }, { -37896, 10, -4 }, { 27412, 10, -4 }, { -46301, 10, -4 }, { -40973, 10, -4 }, { 62726, 10, -4 }, { 64661, 10, -4 }, { -66947, 10, -4 }, { -77661, 10, -4 }, { -72916, 10, -4 }, { -3612, 10, -4 }, { 4192, 10, -4 }, { -12994, 10, -4 }, { -19474, 10, -4 }, { 25613, 10, -4 }, { 24495, 10, -4 }, { 18884, 10, -4 }, { 35808, 10, -4 }, { 5538, 10, -4 }, { 48515, 10, -4 }, { -23511, 10, -4 }, { 55489, 10, -4 }, { -41871, 10, -4 }, { 36726, 10, -4 }, { 1927, 10, -3 }, { -47392, 10, -4 }, { 71322, 10, -4 }, { 74766, 10, -4 }, { -60413, 10, -4 }, { 3408, 10, -3 }, { -83514, 10, -4 }, { -73104, 10, -4 }, { -84468, 10, -4 }, { -78661, 10, -4 }, { -65072, 10, -4 }, { -79511, 10, -4 } }, y { { -33661, 10, -4 }, { 4514, 10, -4 }, { 49263, 10, -4 }, { 13139, 10, -4 }, { -40223, 10, -4 }, { 5791, 10, -4 }, { 3919, 10, -4 }, { -8601, 10, -4 }, { -5646, 10, -4 }, { -19682, 10, -4 }, { -18003, 10, -4 }, { 19572, 10, -4 }, { -6681, 10, -4 }, { 19944, 10, -4 }, { -3355, 10, -4 }, { 7005, 10, -4 }, { -34068, 10, -4 }, { 9143, 10, -4 }, { -31247, 10, -4 }, { 27406, 10, -4 }, { -15298, 10, -4 }, { -12546, 10, -4 }, { 12539, 10, -4 }, { 11653, 10, -4 }, { 35376, 10, -4 }, { 2046, 10, -4 }, { -9958, 10, -4 }, { -9922, 10, -4 }, { 3798, 10, -4 }, { 6832, 10, -4 }, { -3866, 10, -4 }, { 20817, 10, -4 }, { 22206, 10, -4 }, { 27273, 10, -4 }, { 18319, 10, -4 }, { 29832, 10, -4 }, { -35534, 10, -4 }, { -38477, 10, -4 }, { 29542, 10, -4 }, { 30654, 10, -4 }, { -50037, 10, -4 }, { -26027, 10, -4 }, { -21842, 10, -4 }, { 23207, 10, -4 }, { 21268, 10, -4 }, { 33743, 10, -4 }, { 32679, 10, -4 }, { -1737, 10, -3 }, { -16543, 10, -4 }, { 7779, 10, -4 }, { 614, 10, -3 }, { 51599, 10, -4 }, { -2423, 10, -4 }, { -13822, 10, -4 }, { -3789, 10, -4 }, { 2294, 10, -3 }, { 28387, 10, -4 }, { 21997, 10, -4 } }, z { { -6442, 10, -4 }, { 7175, 10, -4 }, { -5448, 10, -4 }, { 2385, 10, -4 }, { -5166, 10, -4 }, { 1653, 10, -4 }, { 1502, 10, -4 }, { 296, 10, -4 }, { 1269, 10, -4 }, { -1161, 10, -4 }, { -919, 10, -4 }, { 2281, 10, -4 }, { 569, 10, -4 }, { -5724, 10, -4 }, { 3014, 10, -4 }, { 1914, 10, -4 }, { -3313, 10, -4 }, { -727, 10, -4 }, { -4277, 10, -4 }, { 4623, 10, -4 }, { -234, 10, -4 }, { 9194, 10, -4 }, { 254, 10, -3 }, { 419, 10, -4 }, { -8353, 10, -4 }, { 5939, 10, -4 }, { 10506, 10, -4 }, { 376, 10, -4 }, { 175, 10, -3 }, { -4851, 10, -4 }, { -6327, 10, -4 }, { -4464, 10, -4 }, { 12774, 10, -4 }, { -2338, 10, -4 }, { -16412, 10, -4 }, { -4598, 10, -4 }, { -1235, 10, -3 }, { 5431, 10, -4 }, { 11161, 10, -4 }, { 1083, 10, -3 }, { -745, 10, -3 }, { -13, 10, -2 }, { 13364, 10, -4 }, { 3501, 10, -4 }, { -272, 10, -3 }, { -1389, 10, -3 }, { -15126, 10, -4 }, { 15194, 10, -4 }, { -234, 10, -4 }, { 2183, 10, -4 }, { -13658, 10, -4 }, { 165, 10, -4 }, { -15458, 10, -4 }, { -6636, 10, -4 }, { 2257, 10, -4 }, { -13533, 10, -4 }, { -3477, 10, -4 }, { 4206, 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 "0095E62B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1039869, 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 { 66273, 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 18335976550441992384", "10050765 1 18193558002189078002", "10165383 225 18413671309813143176", "10411042 1 17763746490585248390", "10835480 77 18336824179465303397", "10906281 52 18189354419534733833", "1100329 8 18340488979925796624", "11421498 54 16916790613117655027", "11578080 2 16372399260743167135", "11719270 70 18412539881904063186", "12236239 1 17417812808041040435", "12838862 33 18340470215145225608", "12925494 130 17770768315664126112", "13140716 1 18266744765057960002", "13402501 40 18408324362907310121", "13583140 156 17241863519666579416", "1361 2 18411418388923524211", "14117953 113 18411140216687006828", "14790565 3 18266743678452151093", "14955137 171 18336273375241155340", "15131766 46 16155701161891131734", "15274700 147 15948523681810064805", "15439362 3 18266175230925721472", "15927050 60 17907584975598203316", "16087824 20 18337674122790418916", "16728300 4 17535724340736570234", "18681886 176 18411695491512829592", "19591789 44 18339645662791538202", "20028762 73 18202562873561554278", "20715895 44 18411700993228545064", "21033648 29 18201703056138488304", "21133410 127 17752195347514802093", "22224240 67 18272364278381558386", "22311459 1 18410856538170227842", "23558518 356 17976251667354674186", "23559900 14 18408601478782820625", "23569917 315 18271814531475168703", "23569943 247 16627738842162675718", "23576562 1 18192160493267605540", "249057 3 18410857689775494060", "255183 451 17841719499977109166", "3178227 256 18410304609208474697", "335352 9 18412827989090688958", "338550 245 18336269062972710054", "350125 39 18409451409945382724", "3633792 109 18271243808141643913", "4017518 198 17703799124348738862", "4073 2 17895481422185786499", "4093350 32 17060064675083163535", "59755656 215 18335423422087129495", "6371009 1 18341894086819217745", "6669772 16 17988368079229386846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63097, 10, -2 }, { 1582, 10, -2 }, { 428, 10, -2 }, { 8, 10, -1 }, { 1888, 10, -2 }, { 55, 10, -2 }, { -3, 10, -2 }, { 486, 10, -2 }, { 52, 10, -2 }, { -333, 10, -2 }, { 122, 10, -2 }, { 44, 10, -2 }, { 0, 10, 0 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1423072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 335, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 4, 2, 3, 7, 6, 8, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 -0.14", "11 0.09", "12 0.14", "14 0.14", "16 -0.15", "17 0.44", "18 -0.14", "19 0.54", "2 -0.36", "20 0.26", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.28", "4 0.05", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "52 0.4", "6 -0.14", "7 -0.15" } }, { 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 { 48, 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 3 donor", "1 4 cation", "1 5 donor", "3 30 31 32 hydrophobe", "5 4 7 8 13 16 rings", "5 5 10 11 17 19 rings", "6 13 16 21 23 28 29 rings", "6 15 18 22 24 26 27 rings", "6 6 7 8 9 10 11 rings", "6 6 9 12 14 15 18 rings" } } }, count { heavy-atom 32, 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 } } }