PC-Compound ::= { id { id cid 54691673 }, 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 }, element { s, s, s, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 16, 17, 17, 19, 19, 19, 23 }, aid2 { 13, 15, 15, 19, 22, 23, 16, 29, 18, 20, 12, 18, 24, 20, 22, 28, 11, 22, 21, 23, 13, 14, 16, 15, 21, 17, 18, 25, 20, 26, 27, 30 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, triple, double, double, 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 }, conformers { { x { { -8981, 10, -4 }, { 6611, 10, -4 }, { 2916, 10, -3 }, { -26121, 10, -4 }, { -42057, 10, -4 }, { 28774, 10, -4 }, { -27184, 10, -4 }, { 26317, 10, -4 }, { 33465, 10, -4 }, { -7748, 10, -4 }, { 36064, 10, -4 }, { -19356, 10, -4 }, { -19289, 10, -4 }, { -10962, 10, -4 }, { -467, 10, -3 }, { -26947, 10, -4 }, { -34544, 10, -4 }, { -34985, 10, -4 }, { 21609, 10, -4 }, { 26054, 10, -4 }, { -9187, 10, -4 }, { 29777, 10, -4 }, { 34201, 10, -4 }, { -27108, 10, -4 }, { -40641, 10, -4 }, { 29585, 10, -4 }, { 198, 10, -2 }, { 23766, 10, -4 }, { -31892, 10, -4 }, { 35725, 10, -4 } }, y { { -794, 10, -3 }, { -31892, 10, -4 }, { 26004, 10, -4 }, { 16659, 10, -4 }, { 18414, 10, -4 }, { -18336, 10, -4 }, { 17, 10, -2 }, { -545, 10, -4 }, { 11198, 10, -4 }, { -28867, 10, -4 }, { 24143, 10, -4 }, { -425, 10, -3 }, { 973, 10, -4 }, { -15592, 10, -4 }, { -18704, 10, -4 }, { 12313, 10, -4 }, { 18119, 10, -4 }, { 12839, 10, -4 }, { -23069, 10, -4 }, { -13839, 10, -4 }, { -22925, 10, -4 }, { 10761, 10, -4 }, { 32838, 10, -4 }, { -2278, 10, -4 }, { 26826, 10, -4 }, { -30351, 10, -4 }, { -17793, 10, -4 }, { 1734, 10, -4 }, { 24437, 10, -4 }, { 43459, 10, -4 } }, z { { 20154, 10, -4 }, { 10497, 10, -4 }, { 8766, 10, -4 }, { 26574, 10, -4 }, { -18306, 10, -4 }, { -6438, 10, -4 }, { -12694, 10, -4 }, { 8706, 10, -4 }, { -11701, 10, -4 }, { -26381, 10, -4 }, { -15839, 10, -4 }, { -2902, 10, -4 }, { 9868, 10, -4 }, { -4345, 10, -4 }, { 7518, 10, -4 }, { 13574, 10, -4 }, { 4137, 10, -4 }, { -9932, 10, -4 }, { 15811, 10, -4 }, { 4665, 10, -4 }, { -16517, 10, -4 }, { 924, 10, -4 }, { -6138, 10, -4 }, { -22033, 10, -4 }, { 6302, 10, -4 }, { 17588, 10, -4 }, { 25214, 10, -4 }, { 18281, 10, -4 }, { 27507, 10, -4 }, { -7442, 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 "0342875900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 377621, 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 { 50818, 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 { "10165383 225 17534663440510973186", "10305334 12 15877921772199577453", "10764073 3 13536061897185918695", "11640471 11 18339912788287657770", "12173636 292 17971188372805165566", "12539773 59 17765172934790351533", "12633257 1 14706921856500076676", "12788726 201 18125707131361148071", "128993 33 18041572437273398104", "13134695 92 17756421569573602314", "13583140 156 18041843879407355235", "13965767 371 16906358253493518594", "14123250 116 18199479916034757864", "14251751 93 18126300863660911380", "14468879 13 17749103418032613449", "15295992 7 17386282078135386571", "18981168 100 17894638084077480754", "19930381 70 18260541221654176933", "20567600 299 17906996396947419436", "21304303 64 17266417615833544046", "21315764 21 18188763929729674137", "21475661 188 17387398061258609605", "21860390 5 17975970973228444839", "22749437 52 18264763432193464440", "22907989 373 17845658178339228983", "238 59 18412544288614043600", "469060 322 17754748456673581785", "474 4 18334850580760410411", "5048184 11 18262521523594685156", "59444896 2 17547325605922516763", "9981440 41 18047734177834420648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44236, 10, -2 }, { 702, 10, -2 }, { 415, 10, -2 }, { 223, 10, -2 }, { 152, 10, -2 }, { 43, 10, -2 }, { 2, 10, -1 }, { -725, 10, -2 }, { 158, 10, -2 }, { 236, 10, -2 }, { 52, 10, -2 }, { -129, 10, -2 }, { 41, 10, -2 }, { -125, 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 { 918414, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2525, 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 "2012.02.08" }, value ivec { 1, 60, 36, 119, 85, 35, 66, 56, 76, 70, 123, 15, 122, 72, 141, 73, 109, 124, 13, 137, 159, 14, 150, 48, 41, 20, 164, 88, 44, 102, 68, 100, 42, 21, 118, 147, 3, 146, 24, 12, 50, 63, 87, 108, 121, 27, 47, 151, 33, 103, 4, 94, 135, 81, 144, 7, 138, 149, 67, 148, 11, 128, 117, 26, 77, 113, 140, 6, 2, 52, 107, 130, 155, 71, 104, 74, 57, 59, 131, 139, 18, 49, 126, 31, 10, 79, 162, 25, 129, 89, 39, 125, 93, 95, 114, 65, 40, 58, 80, 9, 45, 91, 43, 110, 28, 46, 38, 82, 143, 37, 158, 16, 5, 154, 62, 61, 90, 115, 29, 105, 111, 98, 120, 136, 92, 75, 34, 133, 142, 112, 157, 160, 86, 161, 153, 84, 69, 97, 127, 163, 116, 8, 54, 106, 51, 22, 99, 64, 101, 30, 78, 23, 17, 53, 19, 152, 32, 134, 55, 145, 156, 132, 83, 96 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.08", "10 -0.56", "11 -0.34", "12 0.06", "13 -0.01", "14 0.02", "15 0.1", "16 0.12", "17 -0.14", "18 0.62", "19 0.29", "2 -0.29", "20 0.57", "21 0.54", "22 0.44", "23 0.23", "24 0.37", "25 0.15", "28 0.37", "29 0.45", "3 -0.08", "30 0.15", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.49", "9 -0.34" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 10 acceptor", "1 11 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 12 13 14 15 rings", "5 3 9 11 22 23 rings", "6 7 12 13 16 17 18 rings" } } }, count { heavy-atom 23, 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 45 } }