PC-Compounds ::= { { id { id cid 11840881 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 15, 15, 19, 23, 26, 24, 27, 25, 28, 13, 19, 34, 12, 37, 10, 11, 12, 29, 13, 14, 30, 31, 15, 16, 17, 32, 18, 33, 18, 35, 36, 20, 21, 22, 24, 38, 23, 39, 25, 25, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 29, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 48331, 10, -4 }, { 4552, 10, -3 }, { -4063, 10, -4 }, { -32551, 10, -4 }, { -47922, 10, -4 }, { -52146, 10, -4 }, { 7002, 10, -4 }, { 20035, 10, -4 }, { 2871, 10, -3 }, { 30901, 10, -4 }, { 39837, 10, -4 }, { 29136, 10, -4 }, { 20331, 10, -4 }, { 43954, 10, -4 }, { 41916, 10, -4 }, { 22448, 10, -4 }, { 46253, 10, -4 }, { 35502, 10, -4 }, { -4166, 10, -4 }, { -16604, 10, -4 }, { -26452, 10, -4 }, { -18692, 10, -4 }, { -3063, 10, -3 }, { -38389, 10, -4 }, { -40478, 10, -4 }, { -3861, 10, -3 }, { -44988, 10, -4 }, { -64186, 10, -4 }, { 19488, 10, -4 }, { 45816, 10, -4 }, { 35658, 10, -4 }, { 52636, 10, -4 }, { 14339, 10, -4 }, { 583, 10, -3 }, { 56417, 10, -4 }, { 37296, 10, -4 }, { 23015, 10, -4 }, { -24324, 10, -4 }, { -11391, 10, -4 }, { -39527, 10, -4 }, { -48606, 10, -4 }, { -32377, 10, -4 }, { -53659, 10, -4 }, { -36423, 10, -4 }, { -43782, 10, -4 }, { -68684, 10, -4 }, { -62557, 10, -4 }, { -71193, 10, -4 } }, y { { -23225, 10, -4 }, { -25976, 10, -4 }, { 26217, 10, -4 }, { -18078, 10, -4 }, { 4716, 10, -4 }, { -13869, 10, -4 }, { 8827, 10, -4 }, { -1395, 10, -3 }, { -10327, 10, -4 }, { 4611, 10, -4 }, { -18951, 10, -4 }, { -15292, 10, -4 }, { 13561, 10, -4 }, { 9469, 10, -4 }, { -22297, 10, -4 }, { 27237, 10, -4 }, { 2321, 10, -3 }, { 32094, 10, -4 }, { 15084, 10, -4 }, { 7565, 10, -4 }, { 9718, 10, -4 }, { -1785, 10, -4 }, { -8984, 10, -4 }, { 2518, 10, -4 }, { -6832, 10, -4 }, { -13351, 10, -4 }, { 14443, 10, -4 }, { -6351, 10, -4 }, { -13317, 10, -4 }, { -14138, 10, -4 }, { -28083, 10, -4 }, { 2961, 10, -4 }, { 34434, 10, -4 }, { -101, 10, -3 }, { 27, 10, -1 }, { 4279, 10, -3 }, { -18328, 10, -4 }, { 17036, 10, -4 }, { -3497, 10, -4 }, { -2177, 10, -3 }, { -9375, 10, -4 }, { -5656, 10, -4 }, { 14902, 10, -4 }, { 11466, 10, -4 }, { 24442, 10, -4 }, { -4707, 10, -4 }, { 3208, 10, -4 }, { -12251, 10, -4 } }, z { { -93, 10, -4 }, { 22737, 10, -4 }, { 6336, 10, -4 }, { -20258, 10, -4 }, { 1896, 10, -3 }, { -1136, 10, -4 }, { -4876, 10, -4 }, { 17937, 10, -4 }, { -5024, 10, -4 }, { -5742, 10, -4 }, { -10924, 10, -4 }, { 8938, 10, -4 }, { -5646, 10, -4 }, { -6518, 10, -4 }, { 11783, 10, -4 }, { -6307, 10, -4 }, { -7189, 10, -4 }, { -7084, 10, -4 }, { 839, 10, -4 }, { 337, 10, -4 }, { 9977, 10, -4 }, { -9801, 10, -4 }, { -10299, 10, -4 }, { 948, 10, -3 }, { -658, 10, -4 }, { -32272, 10, -4 }, { 28969, 10, -4 }, { -2466, 10, -4 }, { -10053, 10, -4 }, { -18723, 10, -4 }, { -15351, 10, -4 }, { -6359, 10, -4 }, { -6603, 10, -4 }, { -696, 10, -3 }, { -775, 10, -3 }, { -7674, 10, -4 }, { 26721, 10, -4 }, { 17694, 10, -4 }, { -17668, 10, -4 }, { -39188, 10, -4 }, { -3026, 10, -3 }, { -36936, 10, -4 }, { 3564, 10, -3 }, { 35114, 10, -4 }, { 2466, 10, -3 }, { 7365, 10, -4 }, { -7566, 10, -4 }, { -8447, 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 "00B4AD7100000013" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1208765, 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 { 55836, 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 { "10090160 65 18190182480613822068", "10622 236 18129645517782414311", "11545043 162 15195296364388910924", "12107183 9 17982749484226331985", "12236239 1 18272658986611534781", "12422481 6 17984720930302692185", "12553582 1 18263646169518614438", "12633257 1 18343025445465567007", "12788726 201 17775015613053965689", "13009979 54 18058733486248206650", "13533116 47 18410293653137207793", "13583140 156 18265908037009987161", "13690498 29 18045235851377697460", "13911987 19 17461180991094210300", "14910302 57 16587740949937659819", "15238133 3 16844741810998887008", "15250474 111 18202002152885797159", "15537594 2 18339098037223458788", "17349148 13 17346595288311027253", "17818456 19 17915757387381194321", "1813 80 18337674101146296750", "18681886 176 17059789926310471220", "19377110 9 18272366503559778720", "20028762 73 18341612581799373934", "20511986 3 18201435921735967629", "20645477 70 18113611309311505820", "21033648 29 16732975436276095183", "21065198 48 18201168706008182913", "21421861 104 18340220595914822352", "22182313 1 16950276330014734269", "235170 7 16081377361870003855", "23598288 3 18271525278259391413", "25147074 1 18201440302581043021", "25222932 49 18053104218115428471", "3004659 81 18413112748968093476", "345986 75 18342741779976810641", "397830 11 12750952295863532743", "4073 2 17970356021175484171", "46194498 28 16588029064379636990", "5104073 3 18272100396012866369", "513532 50 12251903694710833544", "7064713 232 17560804273347178399", "7970288 3 18263642874920671602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53105, 10, -2 }, { 1342, 10, -2 }, { 318, 10, -2 }, { 218, 10, -2 }, { 81, 10, -1 }, { 7, 10, -1 }, { -2, 10, -1 }, { -409, 10, -2 }, { -119, 10, -2 }, { -489, 10, -2 }, { -15, 10, -2 }, { 241, 10, -2 }, { -9, 10, -1 }, { -447, 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 { 1150373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2902, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 19, 13, 42, 54, 39, 6, 9, 56, 55, 57, 52, 23, 30, 51, 28, 36, 48, 40, 33, 37, 47, 32, 49, 46, 35, 14, 44, 58, 21, 45, 22, 41, 53, 43, 29, 61, 3, 16, 18, 34, 15, 59, 11, 38, 2, 50, 26, 31, 4, 25, 5, 27, 1, 60, 20, 7, 12, 8, 10, 24, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.43", "10 -0.14", "11 0.28", "12 0.39", "13 0.12", "14 -0.15", "15 0.72", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.08", "26 0.28", "27 0.28", "28 0.28", "3 -0.57", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.36", "5 -0.36", "6 -0.36", "7 -0.55", "8 -0.85", "9 0.2" } }, { 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 { 76, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "5 1 9 11 12 15 rings", "6 10 13 14 16 17 18 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 28, 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 7 } } }