PC-Compounds ::= { { id { id cid 53317890 }, 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, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 21, 21 }, aid2 { 19, 20, 9, 19, 37, 14, 19, 47, 17, 18, 20, 7, 8, 12, 13, 10, 22, 23, 11, 24, 25, 10, 11, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 15, 16, 38, 17, 39, 40, 18, 41, 42, 43, 44, 45, 46, 21, 48, 49, 50 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 513, 10, -3 }, { -60232, 10, -4 }, { 157, 10, -2 }, { -7213, 10, -4 }, { -39687, 10, -4 }, { 46002, 10, -4 }, { 36242, 10, -4 }, { 41355, 10, -4 }, { 29276, 10, -4 }, { 33605, 10, -4 }, { 38843, 10, -4 }, { 46125, 10, -4 }, { 60329, 10, -4 }, { -20255, 10, -4 }, { -3013, 10, -3 }, { -25647, 10, -4 }, { -34689, 10, -4 }, { -30209, 10, -4 }, { 4605, 10, -4 }, { -5244, 10, -3 }, { -56708, 10, -4 }, { 26637, 10, -4 }, { 40035, 10, -4 }, { 48795, 10, -4 }, { 32134, 10, -4 }, { 29421, 10, -4 }, { 42716, 10, -4 }, { 26, 10, -1 }, { 34881, 10, -4 }, { 48388, 10, -4 }, { 49358, 10, -4 }, { 52948, 10, -4 }, { 36158, 10, -4 }, { 67346, 10, -4 }, { 61112, 10, -4 }, { 63778, 10, -4 }, { 14095, 10, -4 }, { -19043, 10, -4 }, { -38957, 10, -4 }, { -25718, 10, -4 }, { -18117, 10, -4 }, { -34239, 10, -4 }, { -26383, 10, -4 }, { -42379, 10, -4 }, { -34489, 10, -4 }, { -21679, 10, -4 }, { -6618, 10, -4 }, { -4991, 10, -3 }, { -57013, 10, -4 }, { -66756, 10, -4 } }, y { { 24907, 10, -4 }, { -12499, 10, -4 }, { 8503, 10, -4 }, { 9974, 10, -4 }, { -6456, 10, -4 }, { -13122, 10, -4 }, { -10159, 10, -4 }, { -5815, 10, -4 }, { 11938, 10, -4 }, { 4775, 10, -4 }, { 9139, 10, -4 }, { -28293, 10, -4 }, { -8873, 10, -4 }, { 15175, 10, -4 }, { 13552, 10, -4 }, { 8594, 10, -4 }, { -929, 10, -4 }, { -5805, 10, -4 }, { 1535, 10, -3 }, { -12072, 10, -4 }, { -17884, 10, -4 }, { -15108, 10, -4 }, { -14485, 10, -4 }, { -7084, 10, -4 }, { -10459, 10, -4 }, { 22733, 10, -4 }, { 9519, 10, -4 }, { 5987, 10, -4 }, { 13439, 10, -4 }, { 14187, 10, -4 }, { -33851, 10, -4 }, { -30808, 10, -4 }, { -31929, 10, -4 }, { -11128, 10, -4 }, { 183, 10, -3 }, { -14218, 10, -4 }, { 282, 10, -4 }, { 25903, 10, -4 }, { 19751, 10, -4 }, { 17209, 10, -4 }, { 878, 10, -3 }, { 14423, 10, -4 }, { -7273, 10, -4 }, { -1399, 10, -4 }, { -9782, 10, -4 }, { -12185, 10, -4 }, { 1636, 10, -4 }, { -25907, 10, -4 }, { -10061, 10, -4 }, { -22116, 10, -4 } }, z { { -9171, 10, -4 }, { 10027, 10, -4 }, { 3403, 10, -4 }, { 3595, 10, -4 }, { 1015, 10, -4 }, { 725, 10, -4 }, { -10877, 10, -4 }, { 13519, 10, -4 }, { -177, 10, -4 }, { -12992, 10, -4 }, { 11428, 10, -4 }, { 3402, 10, -4 }, { -3044, 10, -4 }, { 192, 10, -4 }, { 11816, 10, -4 }, { -12562, 10, -4 }, { 13612, 10, -4 }, { -1017, 10, -3 }, { -1442, 10, -4 }, { 472, 10, -4 }, { -12772, 10, -4 }, { -8909, 10, -4 }, { -20221, 10, -4 }, { 21487, 10, -4 }, { 17248, 10, -4 }, { -2143, 10, -4 }, { -16831, 10, -4 }, { -20804, 10, -4 }, { 20711, 10, -4 }, { 9526, 10, -4 }, { -5472, 10, -4 }, { 116, 10, -2 }, { 6146, 10, -4 }, { 5068, 10, -4 }, { -5153, 10, -4 }, { -1197, 10, -3 }, { 9139, 10, -4 }, { -1764, 10, -4 }, { 9774, 10, -4 }, { 21163, 10, -4 }, { -20528, 10, -4 }, { -16129, 10, -4 }, { 16908, 10, -4 }, { 2139, 10, -3 }, { -19388, 10, -4 }, { -7576, 10, -4 }, { 9357, 10, -4 }, { -15758, 10, -4 }, { -20403, 10, -4 }, { -1182, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D910200000001" }, { 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 { 339404, 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 { 35573, 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 { "10014705 185 8862939481308278177", "10319926 262 16271662099842505221", "10498660 4 11097862882349587374", "11796584 16 18049439241491794086", "12596602 18 17418374713853432458", "12633257 1 16056591092772516445", "12760667 363 18412262852946120727", "12892183 10 16343429414183920356", "13533116 47 18271243936362928393", "13551218 46 18343865519952855279", "13583140 156 16415189023464854640", "13914758 101 18130785656243677517", "13955234 65 18196934598288484992", "1420 369 18412260644578407114", "14251740 57 18060145314823429454", "14251764 75 11598848814543587458", "14341114 328 15697997478585920024", "14528608 73 11674875615275827659", "146900 427 17202756142036087408", "14848178 5 18410007775734817447", "14848178 96 8862938381707031734", "15183329 4 16298378055355328559", "15188451 53 17846774127028418575", "15238133 3 11095871684625922186", "15342168 16 9943808885013839905", "15880784 105 18131351912261523162", "17857418 61 18413671305286307479", "17870717 6 16950280715825150995", "17959699 21 10737275853571322311", "1813 80 18334299776917051741", "18222031 100 18333448755143746112", "19377110 9 16844998130357575112", "193927 3 18409736157291111841", "19784866 240 18334579062035012309", "19784866 34 10015866474593426085", "20028762 73 18060416945176415927", "20281475 54 18410015395059801428", "20403669 9 18410860962124063199", "20645477 70 18040996284469462172", "21033648 29 13686034085308053633", "21315764 119 17095796642976114447", "21774942 28 12973873807065402606", "22289505 5 12179846091914464334", "23402655 69 11818995179976177056", "23503953 91 15410890786106420501", "235170 7 15719679766640311498", "23559900 14 16878509054196643205", "270888 7 9655282744745754754", "2838139 119 9007070049598866931", "3004659 81 17822008718228528180", "3014063 24 18201146759142110175", "312425 54 17988927751605198843", "314194 84 18338240469608771145", "3472631 163 8430313541388690411", "34797466 226 15936702565662815487", "351380 3 18412263943224320206", "4259306 186 18186804681717934831", "44062 13 18115300064841017981", "46194498 28 17023187179572582158", "5104073 3 17917707964126808104", "559249 180 18411702050587045793", "59682541 52 14563074949588368027", "76465 3 18408885105574705716", "7970288 3 18411134783785946599", "960060 61 17313107466383573940" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40549, 10, -2 }, { 1506, 10, -2 }, { 231, 10, -2 }, { 137, 10, -2 }, { 428, 10, -2 }, { 42, 10, -2 }, { 1, 10, -2 }, { 1093, 10, -2 }, { 103, 10, -2 }, { -5, 10, -1 }, { -15, 10, -2 }, { 38, 10, -2 }, { -2, 10, -2 }, { -57, 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 { 81334, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 88, 68, 112, 28, 82, 54, 92, 5, 77, 57, 98, 105, 55, 74, 86, 58, 66, 53, 20, 35, 83, 61, 30, 13, 100, 33, 76, 115, 80, 117, 81, 111, 40, 106, 19, 93, 56, 113, 116, 38, 62, 67, 3, 78, 29, 63, 34, 99, 95, 42, 11, 32, 84, 2, 24, 96, 103, 119, 101, 14, 31, 21, 121, 102, 79, 71, 94, 22, 50, 36, 49, 44, 91, 15, 12, 27, 120, 90, 46, 65, 37, 109, 7, 52, 89, 73, 9, 104, 17, 10, 72, 23, 69, 26, 114, 6, 87, 97, 16, 51, 75, 41, 39, 64, 4, 45, 108, 70, 122, 8, 48, 107, 110, 25, 118, 47, 59, 43, 60, 85 } } } } }, 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 { "14", "1 -0.57", "14 0.3", "17 0.3", "18 0.3", "19 0.69", "2 -0.57", "20 0.57", "21 0.06", "3 -0.73", "37 0.37", "4 -0.73", "47 0.37", "5 -0.66", "9 0.3" } }, { 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 { 74, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 6 12 13 hydrophobe", "6 5 14 15 16 17 18 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 } } }