PC-Compounds ::= { { id { id cid 46861531 }, 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, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, n, n, n, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 27, 31, 13, 21, 13, 14, 40, 17, 20, 21, 7, 22, 24, 8, 25, 10, 11, 13, 33, 12, 34, 35, 12, 36, 37, 38, 39, 15, 16, 18, 41, 19, 42, 18, 19, 43, 44, 23, 45, 46, 22, 47, 48, 26, 27, 25, 28, 29, 31, 49, 51, 30, 50, 32, 52, 32, 53, 54, 55 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -4927, 10, -4 }, { 56271, 10, -4 }, { -19873, 10, -4 }, { 41342, 10, -4 }, { -9118, 10, -4 }, { -43998, 10, -4 }, { -55363, 10, -4 }, { -62723, 10, -4 }, { 65538, 10, -4 }, { 67669, 10, -4 }, { 79873, 10, -4 }, { 82792, 10, -4 }, { 54049, 10, -4 }, { 28846, 10, -4 }, { 17227, 10, -4 }, { 27972, 10, -4 }, { 3862, 10, -4 }, { 4736, 10, -4 }, { 15482, 10, -4 }, { -963, 10, -3 }, { -20387, 10, -4 }, { -33958, 10, -4 }, { -5605, 10, -4 }, { -43682, 10, -4 }, { -558, 10, -2 }, { 5361, 10, -4 }, { -12074, 10, -4 }, { -34301, 10, -4 }, { -59029, 10, -4 }, { -37641, 10, -4 }, { 6858, 10, -4 }, { -49771, 10, -4 }, { 64926, 10, -4 }, { 64748, 10, -4 }, { 63331, 10, -4 }, { 85746, 10, -4 }, { 80621, 10, -4 }, { 89321, 10, -4 }, { 86442, 10, -4 }, { 41134, 10, -4 }, { 17763, 10, -4 }, { 36483, 10, -4 }, { -4086, 10, -4 }, { 1543, 10, -3 }, { -19715, 10, -4 }, { -3522, 10, -4 }, { -33399, 10, -4 }, { -37382, 10, -4 }, { 1184, 10, -3 }, { -24937, 10, -4 }, { -20625, 10, -4 }, { -68417, 10, -4 }, { -30667, 10, -4 }, { 14303, 10, -4 }, { -52066, 10, -4 } }, y { { -36375, 10, -4 }, { -4129, 10, -4 }, { 8096, 10, -4 }, { 12575, 10, -4 }, { -10899, 10, -4 }, { 567, 10, -4 }, { 1398, 10, -4 }, { 11088, 10, -4 }, { 16721, 10, -4 }, { 19752, 10, -4 }, { 11017, 10, -4 }, { 20206, 10, -4 }, { 713, 10, -3 }, { 6767, 10, -4 }, { 13883, 10, -4 }, { -6163, 10, -4 }, { -4863, 10, -4 }, { 8068, 10, -4 }, { -11979, 10, -4 }, { -25604, 10, -4 }, { -3003, 10, -4 }, { -9176, 10, -4 }, { -31191, 10, -4 }, { 9699, 10, -4 }, { 1634, 10, -3 }, { -40085, 10, -4 }, { -28344, 10, -4 }, { 12682, 10, -4 }, { 26658, 10, -4 }, { 22994, 10, -4 }, { -43694, 10, -4 }, { 29865, 10, -4 }, { 25954, 10, -4 }, { 11612, 10, -4 }, { 29107, 10, -4 }, { 13069, 10, -4 }, { 343, 10, -4 }, { 16035, 10, -4 }, { 30153, 10, -4 }, { 22018, 10, -4 }, { 23943, 10, -4 }, { -12272, 10, -4 }, { 13791, 10, -4 }, { -21869, 10, -4 }, { -29156, 10, -4 }, { -29553, 10, -4 }, { -15972, 10, -4 }, { -14758, 10, -4 }, { -43741, 10, -4 }, { 731, 10, -3 }, { -21936, 10, -4 }, { 32043, 10, -4 }, { 257, 10, -2 }, { -50288, 10, -4 }, { 37826, 10, -4 } }, z { { 27545, 10, -4 }, { -9285, 10, -4 }, { -1973, 10, -3 }, { -2378, 10, -4 }, { -11144, 10, -4 }, { -7663, 10, -4 }, { -14777, 10, -4 }, { -9445, 10, -4 }, { -1025, 10, -4 }, { 13953, 10, -4 }, { -1125, 10, -4 }, { 10921, 10, -4 }, { -4752, 10, -4 }, { -4561, 10, -4 }, { -1571, 10, -4 }, { -9719, 10, -4 }, { -8894, 10, -4 }, { -3737, 10, -4 }, { -11885, 10, -4 }, { -1095, 10, -3 }, { -14359, 10, -4 }, { -11148, 10, -4 }, { 2391, 10, -4 }, { 2477, 10, -4 }, { 1145, 10, -4 }, { 4299, 10, -4 }, { 14216, 10, -4 }, { 12337, 10, -4 }, { 10079, 10, -4 }, { 21184, 10, -4 }, { 17508, 10, -4 }, { 20093, 10, -4 }, { -6994, 10, -4 }, { 20691, 10, -4 }, { 17581, 10, -4 }, { -10114, 10, -4 }, { 1256, 10, -4 }, { 18626, 10, -4 }, { 8115, 10, -4 }, { 1414, 10, -4 }, { 2513, 10, -4 }, { -12373, 10, -4 }, { -1034, 10, -4 }, { -16319, 10, -4 }, { -13292, 10, -4 }, { -19145, 10, -4 }, { -2619, 10, -4 }, { -19929, 10, -4 }, { -3566, 10, -4 }, { 13254, 10, -4 }, { 15811, 10, -4 }, { 931, 10, -3 }, { 29075, 10, -4 }, { 21742, 10, -4 }, { 27131, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.05" }, value sval "02CB0CDB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 909029, 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 { 40703, 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 { "10906281 52 18340216258350976492", "10985338 8 17344627024583451589", "11007060 377 18272375294935638993", "11524674 6 16370722647102045129", "12166972 35 13038900062439082770", "12717326 25 17967819328129691786", "12988421 55 18261105266470298470", "13726171 33 17488195803326810673", "13782708 43 10809332361552548596", "14020679 6 18410008883904971528", "14190465 44 18268147738022664744", "14856354 85 14490465374959102604", "15347590 135 18337403712197790987", "15927050 60 18334288782160106270", "16112460 7 18409164390460915746", "17913733 40 18041280967565002011", "19438510 23 18343303665173701714", "20511986 3 18129093425764668829", "21424621 283 18343022181612253024", "22122407 14 17845375621511444120", "244849 19 17983893087672292966", "3383291 50 18191584361896768962", "4073 2 18265050409840497344", "44426695 248 17242202169015892195", "4516262 110 18339920412477256717", "484985 159 15503213560623960923", "57527573 199 18411144627823868788", "5776283 40 17703784872861052440", "6009941 240 18337391643233868840", "636775 72 17845928645790449384", "6691757 9 18041553754382262942", "6700243 42 11171016586913377378", "7288768 16 18410580582379700739", "9981440 41 18130514127499062702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62575, 10, -2 }, { 1816, 10, -2 }, { 467, 10, -2 }, { 204, 10, -2 }, { 2796, 10, -2 }, { 584, 10, -2 }, { -91, 10, -2 }, { -2347, 10, -2 }, { -311, 10, -2 }, { -196, 10, -2 }, { -392, 10, -2 }, { -171, 10, -2 }, { 65, 10, -2 }, { -78, 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 { 1350821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 46, 22, 47, 104, 98, 14, 15, 50, 85, 48, 13, 55, 95, 67, 29, 58, 70, 86, 75, 103, 105, 92, 44, 41, 38, 82, 21, 49, 5, 71, 19, 61, 26, 3, 97, 107, 51, 93, 108, 17, 27, 7, 59, 24, 9, 101, 78, 10, 99, 42, 23, 4, 66, 102, 83, 56, 109, 40, 57, 73, 36, 30, 43, 65, 62, 72, 35, 89, 39, 37, 94, 6, 80, 25, 31, 53, 110, 100, 60, 28, 88, 87, 74, 16, 76, 79, 63, 54, 12, 33, 96, 77, 11, 106, 32, 2, 64, 45, 90, 20, 8, 68, 52, 69, 34, 18, 91, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "13 0.58", "14 0.12", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.48", "21 0.57", "22 0.32", "23 -0.18", "24 -0.15", "25 0.23", "26 -0.15", "27 -0.11", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.11", "32 -0.15", "4 -0.55", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.31", "7 -0.42", "8 -0.23", "9 0.05" } }, { 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 { 98, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "4 9 10 11 12 rings", "5 1 23 26 27 31 rings", "5 6 7 8 24 25 rings", "6 14 15 16 17 18 19 rings", "6 24 25 28 29 30 32 rings" } } }, count { heavy-atom 32, 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 2 } } }