PC-Compounds ::= { { id { id cid 60600000 }, 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 }, element { cl, s, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 20, 4, 5, 7, 14, 21, 15, 10, 32, 11, 15, 35, 18, 28, 11, 16, 17, 13, 15, 30, 31, 18, 33, 34, 21, 22, 19, 36, 20, 37, 23, 20, 38, 24, 25, 39, 27, 40, 26, 41, 26, 42, 43, 29, 44, 29, 45, 46 }, order { single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -15032, 10, -4 }, { -1744, 10, -3 }, { -4975, 10, -4 }, { -12187, 10, -4 }, { -27552, 10, -4 }, { 124, 10, -2 }, { -4288, 10, -4 }, { 6568, 10, -4 }, { 36529, 10, -4 }, { -678, 10, -3 }, { -1394, 10, -4 }, { 20572, 10, -4 }, { 3509, 10, -3 }, { -24054, 10, -4 }, { 1267, 10, -3 }, { -14713, 10, -4 }, { -3945, 10, -4 }, { 36443, 10, -4 }, { -17266, 10, -4 }, { -1188, 10, -3 }, { -169, 10, -2 }, { -36446, 10, -4 }, { 37518, 10, -4 }, { -22136, 10, -4 }, { -41684, 10, -4 }, { -3453, 10, -3 }, { 38764, 10, -4 }, { 37754, 10, -4 }, { 38895, 10, -4 }, { 20265, 10, -4 }, { 15674, 10, -4 }, { 4918, 10, -4 }, { 39881, 10, -4 }, { 40673, 10, -4 }, { 7922, 10, -4 }, { -18841, 10, -4 }, { -12, 10, -3 }, { -23432, 10, -4 }, { -42209, 10, -4 }, { 37379, 10, -4 }, { -16553, 10, -4 }, { -51325, 10, -4 }, { -38603, 10, -4 }, { 39618, 10, -4 }, { 37782, 10, -4 }, { 39842, 10, -4 } }, y { { 50654, 10, -4 }, { -15145, 10, -4 }, { -26028, 10, -4 }, { -28513, 10, -4 }, { -9916, 10, -4 }, { 17631, 10, -4 }, { -4102, 10, -4 }, { 459, 10, -3 }, { 6784, 10, -4 }, { 9037, 10, -4 }, { 13177, 10, -4 }, { -4785, 10, -4 }, { -4441, 10, -4 }, { -14703, 10, -4 }, { 7143, 10, -4 }, { 17768, 10, -4 }, { 26047, 10, -4 }, { -5039, 10, -4 }, { 30635, 10, -4 }, { 34776, 10, -4 }, { -20283, 10, -4 }, { -8735, 10, -4 }, { -17369, 10, -4 }, { -19896, 10, -4 }, { -8348, 10, -4 }, { -1393, 10, -3 }, { -17577, 10, -4 }, { 6186, 10, -4 }, { -5617, 10, -4 }, { -4551, 10, -4 }, { -14089, 10, -4 }, { -8093, 10, -4 }, { 4785, 10, -4 }, { -12708, 10, -4 }, { -4698, 10, -4 }, { 14818, 10, -4 }, { 2989, 10, -3 }, { 37344, 10, -4 }, { -4279, 10, -4 }, { -26644, 10, -4 }, { -24225, 10, -4 }, { -369, 10, -3 }, { -13622, 10, -4 }, { -2704, 10, -3 }, { 15783, 10, -4 }, { -5539, 10, -4 } }, z { { 321, 10, -3 }, { -18363, 10, -4 }, { 653, 10, -3 }, { -20426, 10, -4 }, { -27349, 10, -4 }, { 26421, 10, -4 }, { -17191, 10, -4 }, { 7708, 10, -4 }, { -1181, 10, -4 }, { -12106, 10, -4 }, { 78, 10, -4 }, { 25196, 10, -4 }, { 20389, 10, -4 }, { -1952, 10, -4 }, { 2004, 10, -3 }, { -19551, 10, -4 }, { 4817, 10, -4 }, { 5373, 10, -4 }, { -14811, 10, -4 }, { -2627, 10, -4 }, { 8644, 10, -4 }, { 376, 10, -4 }, { -856, 10, -4 }, { 21567, 10, -4 }, { 13299, 10, -4 }, { 23894, 10, -4 }, { -14703, 10, -4 }, { -1463, 10, -3 }, { -21797, 10, -4 }, { 36151, 10, -4 }, { 22086, 10, -4 }, { -14985, 10, -4 }, { 23916, 10, -4 }, { 24949, 10, -4 }, { 3814, 10, -4 }, { -29156, 10, -4 }, { 14162, 10, -4 }, { -20738, 10, -4 }, { -7677, 10, -4 }, { 4766, 10, -4 }, { 29814, 10, -4 }, { 15117, 10, -4 }, { 33957, 10, -4 }, { -19958, 10, -4 }, { -19692, 10, -4 }, { -32594, 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 "039CAEC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 680332, 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 { 45694, 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 { "10764073 3 17198017027544380177", "12156800 1 16669995289982971011", "12160290 23 18191849159351659669", "12422481 6 17909306544376325705", "12553582 1 18339076115894639182", "12633257 1 16845025532502384718", "12714826 92 18272093768825495980", "12788726 201 18334022682980789724", "13135754 10 18190194403273665785", "133893 2 17616802671158890085", "14932701 244 18042138690436803068", "17492 54 13408214022260459770", "17974551 9 16128664092900931090", "1813 80 18340208608259815225", "20600515 1 17174843913387443712", "21330990 113 17915761798348769987", "22907989 373 18261955145956467101", "23419403 2 17192387463643848647", "23557571 272 18334002892320135688", "35225 105 18198070166044650736", "6823239 73 14421808798288289011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5627, 10, -1 }, { 711, 10, -2 }, { 426, 10, -2 }, { 296, 10, -2 }, { 582, 10, -2 }, { 537, 10, -2 }, { 14, 10, -2 }, { -361, 10, -2 }, { -25, 10, -2 }, { -428, 10, -2 }, { 25, 10, -2 }, { 22, 10, -2 }, { -94, 10, -2 }, { 86, 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 { 1188308, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 317, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 35, 15, 67, 61, 85, 18, 84, 114, 64, 17, 86, 69, 87, 110, 2, 101, 112, 96, 75, 79, 23, 42, 48, 88, 16, 7, 49, 83, 118, 97, 113, 58, 65, 105, 116, 73, 56, 109, 94, 102, 66, 26, 108, 52, 70, 59, 74, 50, 91, 39, 63, 111, 55, 71, 22, 53, 33, 120, 57, 38, 6, 9, 68, 81, 80, 107, 54, 28, 106, 119, 44, 11, 98, 104, 5, 93, 62, 76, 47, 78, 72, 43, 25, 4, 12, 82, 99, 51, 27, 95, 117, 89, 36, 77, 103, 21, 24, 8, 90, 10, 40, 19, 100, 31, 32, 37, 3, 115, 13, 60, 14, 46, 30, 20, 92, 34, 41, 45, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 0.2", "11 0.12", "12 0.06", "13 0.14", "14 -0.01", "15 0.57", "16 -0.15", "17 -0.15", "18 0.17", "19 -0.15", "2 1.45", "20 0.18", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.19", "32 0.42", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "6 -0.57", "7 -0.76", "8 -0.55", "9 -0.62" } }, { 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 { 8, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 10 11 16 17 19 20 rings", "6 14 21 22 24 25 26 rings", "6 9 18 23 27 28 29 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 10 } } }