PC-Compounds ::= { { id { id cid 70578089 }, 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 }, element { cl, f, f, f, o, o, o, o, o, o, n, 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 }, charge { { aid 9, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 23, 24, 24, 25, 26, 27, 29, 29, 29 }, aid2 { 23, 28, 28, 28, 13, 16, 17, 22, 22, 27, 11, 11, 14, 14, 15, 22, 15, 18, 20, 30, 23, 24, 19, 31, 32, 20, 35, 27, 33, 34, 36, 25, 26, 28, 25, 26, 37, 38, 39, 29, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -18177, 10, -4 }, { -48526, 10, -4 }, { -59082, 10, -4 }, { -4875, 10, -3 }, { -214, 10, -4 }, { 15588, 10, -4 }, { 38325, 10, -4 }, { -4655, 10, -4 }, { 49759, 10, -4 }, { 57617, 10, -4 }, { 48382, 10, -4 }, { 25755, 10, -4 }, { 11625, 10, -4 }, { 35903, 10, -4 }, { 13616, 10, -4 }, { -11861, 10, -4 }, { 1598, 10, -3 }, { 21774, 10, -4 }, { 2035, 10, -4 }, { 33912, 10, -4 }, { -35173, 10, -4 }, { 27512, 10, -4 }, { -21018, 10, -4 }, { -14358, 10, -4 }, { -32673, 10, -4 }, { -26016, 10, -4 }, { -7792, 10, -4 }, { -47622, 10, -4 }, { -21864, 10, -4 }, { 5819, 10, -4 }, { 22564, 10, -4 }, { 1999, 10, -3 }, { -198, 10, -3 }, { 2506, 10, -4 }, { 20279, 10, -4 }, { 41728, 10, -4 }, { -7385, 10, -4 }, { -39847, 10, -4 }, { -27783, 10, -4 }, { -26151, 10, -4 }, { -27998, 10, -4 }, { -21777, 10, -4 } }, y { { -13623, 10, -4 }, { -2874, 10, -4 }, { -7605, 10, -4 }, { 11362, 10, -4 }, { -25616, 10, -4 }, { 1932, 10, -3 }, { 18581, 10, -4 }, { 28783, 10, -4 }, { -2963, 10, -4 }, { -3421, 10, -4 }, { -5315, 10, -4 }, { -165, 10, -3 }, { -20591, 10, -4 }, { -10305, 10, -4 }, { -6793, 10, -4 }, { -19773, 10, -4 }, { 33526, 10, -4 }, { -29247, 10, -4 }, { 39141, 10, -4 }, { -24103, 10, -4 }, { -817, 10, -3 }, { 1309, 10, -3 }, { -1388, 10, -3 }, { -19864, 10, -4 }, { -8078, 10, -4 }, { -14065, 10, -4 }, { 3549, 10, -3 }, { -1949, 10, -4 }, { 40593, 10, -4 }, { -96, 10, -4 }, { 36667, 10, -4 }, { 37381, 10, -4 }, { 3509, 10, -3 }, { 50054, 10, -4 }, { -40003, 10, -4 }, { -30976, 10, -4 }, { -24506, 10, -4 }, { -3458, 10, -4 }, { -14259, 10, -4 }, { 36468, 10, -4 }, { 37446, 10, -4 }, { 51511, 10, -4 } }, z { { 31273, 10, -4 }, { -23414, 10, -4 }, { -5003, 10, -4 }, { -698, 10, -3 }, { 10232, 10, -4 }, { -1678, 10, -4 }, { 1847, 10, -4 }, { 16253, 10, -4 }, { -20244, 10, -4 }, { 249, 10, -4 }, { -801, 10, -3 }, { 747, 10, -4 }, { 5776, 10, -4 }, { -3337, 10, -4 }, { 5303, 10, -4 }, { 5542, 10, -4 }, { -2204, 10, -4 }, { 1693, 10, -4 }, { -4578, 10, -4 }, { -2866, 10, -4 }, { -4468, 10, -4 }, { 412, 10, -4 }, { 14259, 10, -4 }, { -8181, 10, -4 }, { 9254, 10, -4 }, { -13186, 10, -4 }, { 6433, 10, -4 }, { -9827, 10, -4 }, { 4704, 10, -4 }, { 8835, 10, -4 }, { -10386, 10, -4 }, { 7249, 10, -4 }, { -13935, 10, -4 }, { -5294, 10, -4 }, { 2039, 10, -4 }, { -6014, 10, -4 }, { -15106, 10, -4 }, { 16, 10, -1 }, { -23904, 10, -4 }, { -4463, 10, -4 }, { 13193, 10, -4 }, { 4261, 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 "0434EFA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 795529, 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 { 40682, 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 { "10871710 139 18268156357567586905", "11513181 2 17985832527472853543", "11578080 2 13046814369190991020", "12156800 1 17906979947248589337", "12293681 4 18334298660294016138", "12553582 1 18338815475983752882", "12788726 201 18336541603937572728", "13402501 40 18187640340408877861", "13911987 19 18189917446840226038", "14681490 219 18412255138984579205", "14931854 50 18335697183492305997", "15210252 30 18187926218144266132", "15238133 3 17895178992332631130", "17138139 8 17621841376699720317", "19930381 70 17977944910760552147", "20567600 299 17982725573884990216", "21197605 99 17907038187728179801", "21860390 5 18269835474957917404", "221357 26 18409722959431611583", "238 59 17691106554541205359", "3014063 31 18410571769033073380", "3052486 1 18119513363470813800", "340366 18 17988077919279859055", "3524813 1 18040704883691293239", "354706 35 17257636245954075589", "5171179 24 18202558485054400656", "6438718 38 18057050094674255840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53666, 10, -2 }, { 991, 10, -2 }, { 48, 10, -1 }, { 17, 10, -1 }, { 35, 10, -2 }, { 627, 10, -2 }, { -64, 10, -2 }, { -241, 10, -2 }, { 504, 10, -2 }, { -18, 10, -2 }, { -95, 10, -2 }, { 167, 10, -2 }, { -68, 10, -2 }, { 4, 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 { 1139013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3007, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 35, 140, 50, 106, 96, 92, 150, 123, 13, 135, 111, 22, 61, 128, 83, 134, 119, 55, 26, 34, 65, 107, 28, 54, 84, 68, 100, 149, 132, 95, 30, 18, 59, 91, 93, 21, 60, 89, 31, 159, 155, 46, 161, 162, 98, 126, 77, 158, 2, 51, 64, 118, 145, 129, 37, 94, 70, 45, 74, 75, 25, 103, 27, 112, 76, 42, 33, 142, 154, 29, 122, 3, 79, 23, 157, 41, 49, 17, 24, 73, 10, 81, 43, 120, 7, 20, 19, 6, 124, 8, 86, 137, 39, 16, 66, 14, 67, 15, 4, 136, 52, 71, 62, 57, 151, 139, 110, 115, 44, 146, 32, 72, 87, 116, 130, 38, 105, 127, 5, 143, 53, 147, 148, 117, 97, 82, 40, 56, 101, 108, 63, 109, 104, 133, 99, 78, 141, 48, 36, 9, 144, 90, 85, 131, 12, 125, 153, 102, 152, 121, 47, 11, 58, 156, 88, 160, 138, 69, 80, 113, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 -0.52", "11 0.91", "12 0.09", "13 0.08", "14 0.13", "15 -0.15", "16 0.08", "17 0.28", "18 -0.15", "19 0.06", "2 -0.34", "20 -0.15", "21 -0.14", "22 0.63", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.45", "28 1.16", "29 0.06", "3 -0.34", "30 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "5 -0.17", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.52" } }, { 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 { 9, 10, 0 } }, { 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 { "8", "1 10 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "6 12 13 14 15 18 20 rings", "6 16 21 23 24 25 26 rings" } } }, count { heavy-atom 29, 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 } } }