PC-Compounds ::= { { id { id cid 9820434 }, 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 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 8, 13, 19, 49, 19, 5, 7, 10, 6, 25, 26, 8, 27, 28, 9, 29, 30, 31, 32, 19, 33, 34, 35, 36, 37, 12, 15, 16, 14, 38, 39, 17, 18, 20, 21, 17, 40, 18, 41, 42, 43, 22, 44, 23, 45, 24, 46, 24, 47, 48 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, 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, 47, 48, 49 }, conformers { { x { { -24028, 10, -4 }, { -3904, 10, -4 }, { -18688, 10, -4 }, { -36031, 10, -4 }, { -43635, 10, -4 }, { -44105, 10, -4 }, { -31262, 10, -4 }, { -30152, 10, -4 }, { -19377, 10, -4 }, { -44163, 10, -4 }, { 17456, 10, -4 }, { 32322, 10, -4 }, { -1036, 10, -3 }, { 37709, 10, -4 }, { 11165, 10, -4 }, { 9838, 10, -4 }, { -2742, 10, -4 }, { -4071, 10, -4 }, { -14294, 10, -4 }, { 39519, 10, -4 }, { 40864, 10, -4 }, { 44479, 10, -4 }, { 45826, 10, -4 }, { 47632, 10, -4 }, { -39414, 10, -4 }, { -53868, 10, -4 }, { -49296, 10, -4 }, { -49933, 10, -4 }, { -27819, 10, -4 }, { -39301, 10, -4 }, { -30995, 10, -4 }, { -24427, 10, -4 }, { -22106, 10, -4 }, { -11157, 10, -4 }, { -47312, 10, -4 }, { -38316, 10, -4 }, { -53099, 10, -4 }, { 35888, 10, -4 }, { 36847, 10, -4 }, { 16985, 10, -4 }, { 14604, 10, -4 }, { -7221, 10, -4 }, { -9944, 10, -4 }, { 37104, 10, -4 }, { 39508, 10, -4 }, { 45885, 10, -4 }, { 48282, 10, -4 }, { 51494, 10, -4 }, { -382, 10, -4 } }, y { { -20683, 10, -4 }, { 2643, 10, -3 }, { 4046, 10, -3 }, { 6614, 10, -4 }, { -108, 10, -3 }, { -1578, 10, -3 }, { 19144, 10, -4 }, { -21841, 10, -4 }, { 16504, 10, -4 }, { 9348, 10, -4 }, { -17596, 10, -4 }, { -16472, 10, -4 }, { -19663, 10, -4 }, { -443, 10, -3 }, { -24686, 10, -4 }, { -11538, 10, -4 }, { -25721, 10, -4 }, { -12571, 10, -4 }, { 29208, 10, -4 }, { 7679, 10, -4 }, { -5455, 10, -4 }, { 18763, 10, -4 }, { 5628, 10, -4 }, { 17737, 10, -4 }, { -528, 10, -4 }, { 2787, 10, -4 }, { -17262, 10, -4 }, { -21137, 10, -4 }, { 25937, 10, -4 }, { 24423, 10, -4 }, { -32473, 10, -4 }, { -1682, 10, -3 }, { 9879, 10, -4 }, { 12026, 10, -4 }, { 134, 10, -4 }, { 14898, 10, -4 }, { 15241, 10, -4 }, { -16194, 10, -4 }, { -25605, 10, -4 }, { -29507, 10, -4 }, { -5987, 10, -4 }, { -31574, 10, -4 }, { -7874, 10, -4 }, { 8613, 10, -4 }, { -14831, 10, -4 }, { 28193, 10, -4 }, { 4832, 10, -4 }, { 26367, 10, -4 }, { 34518, 10, -4 } }, z { { 6427, 10, -4 }, { 18308, 10, -4 }, { 818, 10, -3 }, { -11414, 10, -4 }, { -1639, 10, -4 }, { -5679, 10, -4 }, { -5534, 10, -4 }, { -6342, 10, -4 }, { 3662, 10, -4 }, { -23278, 10, -4 }, { 7146, 10, -4 }, { 7402, 10, -4 }, { 6663, 10, -4 }, { -6, 10, -3 }, { -3088, 10, -4 }, { 17139, 10, -4 }, { -3329, 10, -4 }, { 16898, 10, -4 }, { 10019, 10, -4 }, { 6625, 10, -4 }, { -13608, 10, -4 }, { -239, 10, -4 }, { -20472, 10, -4 }, { -13786, 10, -4 }, { 8442, 10, -4 }, { -651, 10, -4 }, { -15203, 10, -4 }, { 1923, 10, -4 }, { -13451, 10, -4 }, { -23, 10, -3 }, { -888, 10, -3 }, { -14239, 10, -4 }, { 11906, 10, -4 }, { -2038, 10, -4 }, { -28268, 10, -4 }, { -30707, 10, -4 }, { -20911, 10, -4 }, { 17792, 10, -4 }, { 3294, 10, -4 }, { -10898, 10, -4 }, { 25175, 10, -4 }, { -11304, 10, -4 }, { 24739, 10, -4 }, { 17179, 10, -4 }, { -18932, 10, -4 }, { 4964, 10, -4 }, { -31021, 10, -4 }, { -19131, 10, -4 }, { 22599, 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 "0095D91200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 578437, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35577, 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 { "10498660 4 18411417336598319522", "10670039 82 18337121128712919868", "10708813 3 18186527596208688676", "12788726 201 18343025479777890912", "14117953 113 17327727406078582349", "14123250 116 18337963268077216160", "14251757 17 18340202007048464984", "14251764 38 18338522937129070206", "14363568 33 17977391860717168137", "14787075 74 18333726940655659995", "14790565 3 18053664669052153721", "14840074 17 18337691732288104289", "14931854 50 18408882966364598884", "14932702 115 18200301135473348321", "15163728 17 18336560351533669022", "15419009 47 17195744259969531054", "15848702 105 18334009506047395586", "17492 54 18335413574090954193", "1813 80 13830129507475330562", "20101258 96 17686630451348172995", "21049683 271 17756715487751330659", "21095088 737 18410300224226518400", "22907989 373 18202013100688538026", "23352939 185 18201440345900156907", "235170 7 17632583768426692726", "23558518 356 18050007692908419067", "23559900 14 18266730290818349082", "2838139 119 18187639258599501694", "469060 322 17169577270296923531", "5895379 119 18196931072541665442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47132, 10, -2 }, { 1047, 10, -2 }, { 394, 10, -2 }, { 181, 10, -2 }, { 359, 10, -2 }, { 213, 10, -2 }, { -34, 10, -2 }, { 342, 10, -2 }, { -612, 10, -2 }, { -194, 10, -2 }, { 118, 10, -2 }, { 14, 10, -2 }, { 61, 10, -2 }, { -83, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 975139, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2694, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 89, 138, 46, 92, 26, 74, 132, 105, 50, 124, 56, 71, 120, 94, 45, 61, 98, 115, 22, 17, 73, 103, 85, 51, 25, 127, 66, 114, 108, 111, 125, 130, 91, 128, 11, 72, 129, 18, 5, 96, 76, 32, 113, 69, 35, 93, 4, 136, 84, 123, 54, 112, 23, 137, 70, 122, 7, 67, 134, 49, 68, 88, 21, 75, 47, 52, 80, 131, 139, 82, 30, 118, 29, 87, 43, 40, 58, 126, 110, 39, 79, 60, 83, 34, 78, 3, 28, 116, 55, 48, 104, 37, 27, 53, 12, 133, 62, 63, 107, 106, 64, 19, 121, 36, 42, 41, 20, 44, 38, 9, 100, 13, 90, 6, 15, 77, 2, 135, 65, 140, 95, 8, 117, 31, 86, 14, 33, 109, 99, 102, 101, 81, 59, 97, 57, 119, 10, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.27", "11 -0.14", "12 0.29", "13 0.08", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 0.27", "7 0.27", "8 0.28", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "3 2 3 19 anion", "6 11 13 15 16 17 18 rings", "6 14 20 21 22 23 24 rings" } } }, count { heavy-atom 24, 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 1 } } }