PC-Compounds ::= { { id { id cid 64311750 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 5, 28, 9, 6, 8, 9, 5, 6, 21, 22, 7, 23, 24, 25, 8, 10, 11, 12, 13, 26, 14, 27, 15, 16, 14, 29, 30, 18, 31, 19, 32, 18, 19, 20, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 7, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 26115, 10, -4 }, { -4367, 10, -4 }, { 4779, 10, -4 }, { 134, 10, -2 }, { 26496, 10, -4 }, { 2249, 10, -4 }, { 28895, 10, -4 }, { 18382, 10, -4 }, { -5546, 10, -4 }, { 42097, 10, -4 }, { 21608, 10, -4 }, { -19364, 10, -4 }, { 45028, 10, -4 }, { 34773, 10, -4 }, { -22656, 10, -4 }, { -29123, 10, -4 }, { -45466, 10, -4 }, { -35707, 10, -4 }, { -42174, 10, -4 }, { -5942, 10, -3 }, { 14293, 10, -4 }, { 10865, 10, -4 }, { 34695, 10, -4 }, { -7131, 10, -4 }, { 976, 10, -4 }, { 50177, 10, -4 }, { 13989, 10, -4 }, { 24993, 10, -4 }, { 55243, 10, -4 }, { 36946, 10, -4 }, { -15161, 10, -4 }, { -26675, 10, -4 }, { -38156, 10, -4 }, { -49691, 10, -4 }, { -65273, 10, -4 }, { -64319, 10, -4 }, { -59556, 10, -4 } }, y { { 27493, 10, -4 }, { -20944, 10, -4 }, { -223, 10, -4 }, { 21604, 10, -4 }, { 19744, 10, -4 }, { 14286, 10, -4 }, { 5197, 10, -4 }, { -4261, 10, -4 }, { -9572, 10, -4 }, { 1219, 10, -4 }, { -17475, 10, -4 }, { -5516, 10, -4 }, { -11963, 10, -4 }, { -21286, 10, -4 }, { -1845, 10, -4 }, { -5352, 10, -4 }, { 2157, 10, -4 }, { 1991, 10, -4 }, { -1515, 10, -4 }, { 6261, 10, -4 }, { 17612, 10, -4 }, { 32238, 10, -4 }, { 23566, 10, -4 }, { 16071, 10, -4 }, { 18074, 10, -4 }, { 8494, 10, -4 }, { -25145, 10, -4 }, { 36807, 10, -4 }, { -14909, 10, -4 }, { -31573, 10, -4 }, { -1975, 10, -4 }, { -8167, 10, -4 }, { 4805, 10, -4 }, { -1437, 10, -4 }, { -2462, 10, -4 }, { 10914, 10, -4 }, { 13619, 10, -4 } }, z { { -8079, 10, -4 }, { 9885, 10, -4 }, { 3144, 10, -4 }, { 11362, 10, -4 }, { 3897, 10, -4 }, { 4046, 10, -4 }, { 646, 10, -4 }, { 27, 10, -3 }, { 5354, 10, -4 }, { -2211, 10, -4 }, { -3314, 10, -4 }, { 2082, 10, -4 }, { -5504, 10, -4 }, { -6106, 10, -4 }, { -10966, 10, -4 }, { 12047, 10, -4 }, { -4083, 10, -4 }, { -14049, 10, -4 }, { 8964, 10, -4 }, { -7386, 10, -4 }, { 21546, 10, -4 }, { 12141, 10, -4 }, { 10098, 10, -4 }, { 9404, 10, -4 }, { -6167, 10, -4 }, { -1908, 10, -4 }, { -4308, 10, -4 }, { -5521, 10, -4 }, { -7699, 10, -4 }, { -884, 10, -3 }, { -18837, 10, -4 }, { 22256, 10, -4 }, { -24257, 10, -4 }, { 16813, 10, -4 }, { -10458, 10, -4 }, { 1236, 10, -4 }, { -15499, 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 "03D551C600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679126, 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 { 3047, 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 { "10498660 4 17096072590029001333", "10906281 52 18341348738163436442", "11471102 20 18412546513623224698", "116883 192 18341335479272742196", "11796584 16 17240204305439984906", "12236239 1 17346598565128136275", "12403259 415 18113340830025936451", "12553582 1 18271816674884569998", "12623949 98 17835275541694974515", "12670546 56 17275101721677541657", "12730499 353 18259987059446358659", "13134695 92 18131064931290128592", "13140716 1 18268428126176645826", "15848700 24 18272653403227720934", "15848702 151 18131074788271559175", "16945 1 18410301328407224584", "17349148 13 16559031584496881223", "17357779 13 18337950099860545492", "17818456 19 16771285582283027777", "1813 80 17845385349142384318", "18186145 218 18334007302744860291", "18222031 100 17917149399498701038", "18335252 114 18129370515938596469", "192875 21 17917996074601117969", "200 152 17846497010884396099", "20612939 158 18413110571398886932", "20626108 58 15984237747487202437", "20645477 70 18413389847441889414", "20832881 197 18339079276653095346", "21033648 29 18114172043436673581", "21285901 2 18261110708325718726", "21641784 216 18191046546656194060", "221357 26 18339916027110061853", "22289505 5 18338793425231453524", "23175994 123 18336837385334398926", "23402539 116 18198908007301809138", "23557571 272 17604438521334132185", "23559900 14 18410576219183291664", "25 1 18410289250320995170", "2748010 2 18051702341248273770", "3060560 45 18273497858201960758", "34934 24 18342451586970531154", "3524813 1 18113892736927428023", "4072396 5 18338784672863389058", "46194498 28 18334012800150214005", "474 4 18340203089274403721", "495365 180 18059001912708369752", "5281201 14 18334858311838959749", "59682541 52 18271790295442962413", "633830 44 18261946419115359655", "7399639 24 17331118806770703617", "7471813 234 17632854209527113200", "7495541 125 18040723588221177906", "9971528 1 18131628968101942730", "9981440 41 17052147375139945433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39487, 10, -2 }, { 1023, 10, -2 }, { 22, 10, -1 }, { 113, 10, -2 }, { 864, 10, -2 }, { 78, 10, -2 }, { 2, 10, -2 }, { -48, 10, -2 }, { 269, 10, -2 }, { -299, 10, -2 }, { -11, 10, -2 }, { 86, 10, -2 }, { 3, 10, -2 }, { 64, 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 { 857899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2144, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 10, 5, 8, 3, 6, 13, 1, 12, 4, 7, 11, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "5 0.42", "6 0.3", "7 -0.14", "8 0.12", "9 0.54" } }, { 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 { 28, 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "6 12 15 16 17 18 19 rings", "6 3 4 5 6 7 8 rings", "6 7 8 10 11 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }