PC-Compounds ::= { { id { id cid 57399155 }, 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 }, element { cl, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 23 }, aid2 { 18, 22, 22, 22, 8, 11, 12, 35, 12, 9, 12, 24, 10, 25, 26, 13, 14, 15, 17, 20, 27, 21, 28, 16, 29, 18, 22, 19, 30, 19, 31, 23, 32, 23, 33, 34 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 24, 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 }, conformers { { x { { -41528, 10, -4 }, { -28988, 10, -4 }, { -37889, 10, -4 }, { -44963, 10, -4 }, { 11257, 10, -4 }, { 41875, 10, -4 }, { 29204, 10, -4 }, { 22459, 10, -4 }, { 29877, 10, -4 }, { 23277, 10, -4 }, { -106, 10, -3 }, { 31286, 10, -4 }, { 26845, 10, -4 }, { 13535, 10, -4 }, { -10864, 10, -4 }, { -234, 10, -2 }, { -3793, 10, -4 }, { -26134, 10, -4 }, { -1633, 10, -3 }, { 20673, 10, -4 }, { 7362, 10, -4 }, { -3363, 10, -3 }, { 1093, 10, -3 }, { 19462, 10, -4 }, { 40244, 10, -4 }, { 30628, 10, -4 }, { 34403, 10, -4 }, { 10803, 10, -4 }, { -87, 10, -2 }, { 3705, 10, -4 }, { -18309, 10, -4 }, { 23446, 10, -4 }, { -2, 10, -2 }, { 6126, 10, -4 }, { 47515, 10, -4 } }, y { { 14356, 10, -4 }, { -14264, 10, -4 }, { -1396, 10, -3 }, { -249, 10, -4 }, { 12721, 10, -4 }, { 22121, 10, -4 }, { 32458, 10, -4 }, { 10541, 10, -4 }, { -2027, 10, -4 }, { -14649, 10, -4 }, { 13028, 10, -4 }, { 22832, 10, -4 }, { -205, 10, -2 }, { -20601, 10, -4 }, { 3832, 10, -4 }, { 4147, 10, -4 }, { 22544, 10, -4 }, { 1366, 10, -3 }, { 2286, 10, -3 }, { -32305, 10, -4 }, { -32405, 10, -4 }, { -5879, 10, -4 }, { -38258, 10, -4 }, { 9434, 10, -4 }, { -2044, 10, -4 }, { -1954, 10, -4 }, { -15947, 10, -4 }, { -16256, 10, -4 }, { -3352, 10, -4 }, { 29836, 10, -4 }, { 30349, 10, -4 }, { -36859, 10, -4 }, { -37056, 10, -4 }, { -47452, 10, -4 }, { 30129, 10, -4 } }, z { { 16417, 10, -4 }, { -15152, 10, -4 }, { 4683, 10, -4 }, { -10559, 10, -4 }, { -9564, 10, -4 }, { 6559, 10, -4 }, { -9183, 10, -4 }, { -1073, 10, -4 }, { -5906, 10, -4 }, { -148, 10, -3 }, { -3569, 10, -4 }, { -1917, 10, -4 }, { 10668, 10, -4 }, { -9493, 10, -4 }, { -729, 10, -3 }, { -1186, 10, -4 }, { 6259, 10, -4 }, { 8642, 10, -4 }, { 12365, 10, -4 }, { 14804, 10, -4 }, { -5359, 10, -4 }, { -5454, 10, -4 }, { 679, 10, -3 }, { 9443, 10, -4 }, { -2298, 10, -4 }, { -16866, 10, -4 }, { 17014, 10, -4 }, { -19069, 10, -4 }, { -15131, 10, -4 }, { 9198, 10, -4 }, { 19991, 10, -4 }, { 24266, 10, -4 }, { -11615, 10, -4 }, { 10007, 10, -4 }, { 6042, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD77300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 562653, 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 { 30513, 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 18337383967251929397", "1100329 8 18265603455072105794", "11578080 2 17533501131950189532", "12553582 1 18049728416669847718", "12633257 1 17342642375993816843", "12788726 201 17632861928274271417", "13032168 30 17986395709438572849", "13052359 8 17831012791000272200", "13083527 12 18192127361636636778", "13140716 1 18412268324201517616", "13583140 156 18118144506007432369", "14178342 30 18125711301921364600", "14787075 74 17838051859729556965", "17138139 8 17624955511330093647", "20442098 301 18055073155529843851", "20645477 70 18261101959598681549", "21421861 104 18268159673118828905", "22445834 79 18195820569480785433", "2255824 54 18336558135641351540", "23419403 2 13700588290449215520", "23559900 14 18339632331033826801", "238 59 18335434464653574810", "352729 6 17835249213592117276", "3797600 57 17918270969766961074", "392239 28 18268715098099702170", "6287921 2 18200868462140595890", "6438718 38 17408540879734543510", "7097593 13 18053109423457203848", "90316 7 17472980597268317651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43577, 10, -2 }, { 719, 10, -2 }, { 448, 10, -2 }, { 133, 10, -2 }, { 549, 10, -2 }, { 62, 10, -2 }, { 2, 10, -1 }, { -12, 10, -2 }, { 118, 10, -2 }, { -469, 10, -2 }, { 47, 10, -2 }, { 5, 10, -1 }, { 32, 10, -2 }, { -183, 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 { 924882, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2441, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 110, 93, 84, 35, 77, 90, 64, 98, 47, 7, 40, 45, 71, 102, 78, 65, 68, 63, 52, 105, 103, 99, 37, 91, 34, 100, 96, 13, 94, 19, 86, 36, 95, 39, 72, 73, 42, 50, 88, 33, 76, 43, 87, 104, 38, 5, 79, 107, 66, 22, 9, 74, 29, 67, 8, 55, 80, 2, 57, 61, 41, 3, 56, 75, 113, 108, 44, 20, 109, 27, 46, 53, 58, 10, 112, 11, 14, 32, 25, 89, 62, 70, 31, 18, 30, 83, 69, 111, 4, 48, 26, 28, 51, 59, 106, 12, 23, 17, 92, 85, 15, 82, 21, 24, 49, 60, 6, 81, 16, 97, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.14", "11 0.08", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 1.16", "23 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.34", "5 -0.36", "6 -0.65", "7 -0.57", "8 0.34", "9 0.14" } }, { 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 { 6, 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 { "6", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 12 anion", "6 10 13 14 20 21 23 rings", "6 11 15 16 17 18 19 rings" } } }, count { heavy-atom 23, 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 1 } } }