PC-Compounds ::= { { id { id cid 54685843 }, 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 }, element { o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 13, 42, 15, 18, 25, 26, 7, 14, 15, 18, 20, 43, 8, 10, 9, 27, 28, 11, 29, 30, 12, 13, 12, 31, 32, 33, 34, 16, 17, 35, 36, 16, 18, 19, 37, 38, 39, 40, 41, 21, 22, 23, 44, 24, 45, 25, 46, 25, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 48, 49, 50 }, conformers { { x { { -1048, 10, -3 }, { -5685, 10, -4 }, { 9874, 10, -4 }, { 70608, 10, -4 }, { -26734, 10, -4 }, { 14952, 10, -4 }, { -3485, 10, -3 }, { -49461, 10, -4 }, { -56875, 10, -4 }, { -29759, 10, -4 }, { -53444, 10, -4 }, { -38433, 10, -4 }, { -15548, 10, -4 }, { -32471, 10, -4 }, { -13142, 10, -4 }, { -7552, 10, -4 }, { -28599, 10, -4 }, { 6697, 10, -4 }, { -34345, 10, -4 }, { 29111, 10, -4 }, { 36262, 10, -4 }, { 35906, 10, -4 }, { 50206, 10, -4 }, { 4985, 10, -3 }, { 57, 10, -1 }, { 7691, 10, -3 }, { -54603, 10, -4 }, { -50428, 10, -4 }, { -67678, 10, -4 }, { -54149, 10, -4 }, { -58945, 10, -4 }, { -56534, 10, -4 }, { -35998, 10, -4 }, { -36075, 10, -4 }, { -28372, 10, -4 }, { -4328, 10, -3 }, { -17694, 10, -4 }, { -32118, 10, -4 }, { -31371, 10, -4 }, { -30721, 10, -4 }, { -45281, 10, -4 }, { -956, 10, -4 }, { 10545, 10, -4 }, { 31702, 10, -4 }, { 30443, 10, -4 }, { 55735, 10, -4 }, { 54487, 10, -4 }, { 87722, 10, -4 }, { 74731, 10, -4 }, { 74413, 10, -4 } }, y { { -27974, 10, -4 }, { 16619, 10, -4 }, { -17464, 10, -4 }, { -525, 10, -4 }, { 97, 10, -2 }, { -482, 10, -4 }, { -662, 10, -4 }, { 2415, 10, -4 }, { -8429, 10, -4 }, { -1304, 10, -3 }, { -22154, 10, -4 }, { -24707, 10, -4 }, { -15419, 10, -4 }, { 22964, 10, -4 }, { 7866, 10, -4 }, { -5728, 10, -4 }, { 32952, 10, -4 }, { -8639, 10, -4 }, { 46829, 10, -4 }, { -49, 10, -3 }, { -9448, 10, -4 }, { 8455, 10, -4 }, { -9459, 10, -4 }, { 8446, 10, -4 }, { -511, 10, -4 }, { 8887, 10, -4 }, { 3885, 10, -4 }, { 11649, 10, -4 }, { -6693, 10, -4 }, { -789, 10, -3 }, { -29899, 10, -4 }, { -22841, 10, -4 }, { -27173, 10, -4 }, { -33567, 10, -4 }, { 26577, 10, -4 }, { 22727, 10, -4 }, { 33747, 10, -4 }, { 29336, 10, -4 }, { 53652, 10, -4 }, { 50926, 10, -4 }, { 46524, 10, -4 }, { -2832, 10, -3 }, { 6342, 10, -4 }, { -16658, 10, -4 }, { 15484, 10, -4 }, { -16456, 10, -4 }, { 15656, 10, -4 }, { 7484, 10, -4 }, { 19198, 10, -4 }, { 6985, 10, -4 } }, z { { -2873, 10, -4 }, { 11794, 10, -4 }, { 14966, 10, -4 }, { -1815, 10, -4 }, { 448, 10, -3 }, { -541, 10, -4 }, { -364, 10, -4 }, { -3127, 10, -4 }, { -10926, 10, -4 }, { -2344, 10, -4 }, { -5461, 10, -4 }, { -662, 10, -3 }, { 32, 10, -4 }, { 6815, 10, -4 }, { 7381, 10, -4 }, { 4746, 10, -4 }, { -4024, 10, -4 }, { 7045, 10, -4 }, { -1558, 10, -4 }, { -867, 10, -4 }, { 7082, 10, -4 }, { -9136, 10, -4 }, { 6765, 10, -4 }, { -9454, 10, -4 }, { -1504, 10, -4 }, { -10493, 10, -4 }, { 6457, 10, -4 }, { -8956, 10, -4 }, { -10317, 10, -4 }, { -21543, 10, -4 }, { -10923, 10, -4 }, { 5046, 10, -4 }, { -17036, 10, -4 }, { -595, 10, -4 }, { 16348, 10, -4 }, { 8386, 10, -4 }, { -4793, 10, -4 }, { -13761, 10, -4 }, { -9582, 10, -4 }, { 7923, 10, -4 }, { -1224, 10, -4 }, { -1068, 10, -4 }, { -6679, 10, -4 }, { 13722, 10, -4 }, { -15377, 10, -4 }, { 12975, 10, -4 }, { -16098, 10, -4 }, { -9476, 10, -4 }, { -7509, 10, -4 }, { -20986, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342709300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 729983, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4569, 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 { "10411042 1 18123751117972278039", "10595046 47 18407759235980644962", "10670039 82 18410571777807533192", "10730089 173 18411982476763697591", "10871710 139 18335702702905303125", "11101153 10 18336269058377939404", "11315181 36 18260834843061599062", "11524674 6 15410615912557982295", "12107183 9 17758388583312422162", "12166972 35 17968376861232371772", "12236239 1 18260261945494850674", "12788726 201 18409439281147624059", "12954195 1 18201722834098447129", "13533116 47 18408879621424221762", "13540713 5 18117263762532905459", "14294032 229 18268996393474354313", "14508225 48 18269825562638030597", "15064981 194 17824565151371834086", "15183329 4 18408888421838344358", "15289351 153 18263088881366753300", "15537594 2 12463576158062144324", "1577012 14 18334297535708500784", "16087824 20 18339640046325054317", "16126227 98 18127135178360374537", "16992828 155 17678455260278529885", "1813 80 13398364515694216344", "18681886 176 18271241729419430226", "19427546 20 18409728439926302293", "19489759 90 18272373079096556302", "20511986 3 18187632640244548902", "21033648 29 13768210544622150668", "21033650 10 18265918890165140116", "21236236 1 18342739598618278641", "21267235 1 18270116946294385279", "21315763 191 10375865277973465728", "21792961 116 18259978293745375743", "22122407 14 15502381114383478100", "22907989 373 18192973969127781717", "2297311 6 17988646319425179667", "23402539 116 18342735243068071791", "23557571 272 17917997165601776120", "23559900 14 18200024183191515584", "25147074 1 18115014195780233410", "255183 451 17840014480171513775", "266924 1 18188480281440937643", "283562 15 18411981335093622867", "3004659 81 18337105765472639206", "335352 9 18343014511591862495", "34797466 226 17560808783964834728", "350125 39 18411417289612584017", "474 4 17749112197050917282", "5283173 99 18342174458369082912", "59755656 215 18131918161214759606", "6327066 14 18046343037912467365", "6608658 132 18259989240656950476", "7237137 82 18412260619078024989", "7808743 9 18266739086884607729" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50163, 10, -2 }, { 1608, 10, -2 }, { 347, 10, -2 }, { 103, 10, -2 }, { 259, 10, -1 }, { 406, 10, -2 }, { 4, 10, -2 }, { 2, 10, -1 }, { -559, 10, -2 }, { -695, 10, -2 }, { -21, 10, -2 }, { 32, 10, -2 }, { -4, 10, -2 }, { -172, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1069097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2774, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2, 11, 9, 7, 4, 8, 6, 10, 12, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.53", "10 -0.14", "12 0.14", "13 0.08", "14 0.3", "15 0.62", "16 0.03", "18 0.62", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "3 -0.57", "4 -0.36", "42 0.45", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.47", "6 -0.55", "7 -0.03", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 20 21 22 23 24 25 rings", "6 5 7 10 13 15 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 26, 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 19 } } }