PC-Compounds ::= { { id { id cid 4661804 }, 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 { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 7, 12, 9, 19, 6, 8, 9, 19, 22, 37, 7, 11, 14, 16, 25, 26, 10, 12, 17, 13, 27, 18, 15, 19, 15, 28, 29, 30, 31, 32, 20, 33, 21, 34, 21, 35, 36, 23, 38, 39, 24, 40, 41, 42 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -23275, 10, -4 }, { -34531, 10, -4 }, { 38072, 10, -4 }, { -13075, 10, -4 }, { 42385, 10, -4 }, { -338, 10, -3 }, { -668, 10, -3 }, { -8635, 10, -4 }, { -26215, 10, -4 }, { -30578, 10, -4 }, { 10224, 10, -4 }, { -30405, 10, -4 }, { 20133, 10, -4 }, { 3379, 10, -4 }, { 16705, 10, -4 }, { -11701, 10, -4 }, { -36038, 10, -4 }, { -35621, 10, -4 }, { 34037, 10, -4 }, { -41137, 10, -4 }, { -4095, 10, -3 }, { 56358, 10, -4 }, { 57623, 10, -4 }, { 63304, 10, -4 }, { -14085, 10, -4 }, { 1867, 10, -4 }, { 13377, 10, -4 }, { 943, 10, -4 }, { 24081, 10, -4 }, { -6276, 10, -4 }, { -22386, 10, -4 }, { -8762, 10, -4 }, { -36385, 10, -4 }, { -35534, 10, -4 }, { -45315, 10, -4 }, { -44946, 10, -4 }, { 38539, 10, -4 }, { 61486, 10, -4 }, { 60601, 10, -4 }, { 53818, 10, -4 }, { 63994, 10, -4 }, { 67325, 10, -4 } }, y { { 3232, 10, -4 }, { -19946, 10, -4 }, { -13083, 10, -4 }, { -15714, 10, -4 }, { 8465, 10, -4 }, { -746, 10, -3 }, { 1344, 10, -4 }, { -29102, 10, -4 }, { -12069, 10, -4 }, { 2057, 10, -4 }, { -8673, 10, -4 }, { 9631, 10, -4 }, { -1199, 10, -4 }, { 8773, 10, -4 }, { 755, 10, -3 }, { -39406, 10, -4 }, { 7453, 10, -4 }, { 2263, 10, -3 }, { -2567, 10, -4 }, { 20429, 10, -4 }, { 28005, 10, -4 }, { 8736, 10, -4 }, { 13883, 10, -4 }, { 7031, 10, -4 }, { -31927, 10, -4 }, { -29788, 10, -4 }, { -14797, 10, -4 }, { 15521, 10, -4 }, { 13311, 10, -4 }, { -37208, 10, -4 }, { -39638, 10, -4 }, { -49394, 10, -4 }, { 1635, 10, -4 }, { 2875, 10, -3 }, { 24594, 10, -4 }, { 38105, 10, -4 }, { 17119, 10, -4 }, { 15462, 10, -4 }, { -1298, 10, -4 }, { 23856, 10, -4 }, { 11346, 10, -4 }, { -2925, 10, -4 } }, z { { 20925, 10, -4 }, { -10802, 10, -4 }, { -2361, 10, -4 }, { -2658, 10, -4 }, { 5038, 10, -4 }, { 4055, 10, -4 }, { 1455, 10, -3 }, { -6682, 10, -4 }, { -6205, 10, -4 }, { -5724, 10, -4 }, { 555, 10, -4 }, { 6006, 10, -4 }, { 6957, 10, -4 }, { 20989, 10, -4 }, { 17163, 10, -4 }, { 3988, 10, -4 }, { -17457, 10, -4 }, { 5899, 10, -4 }, { 2917, 10, -4 }, { -17501, 10, -4 }, { -5822, 10, -4 }, { 1354, 10, -4 }, { -12599, 10, -4 }, { -22587, 10, -4 }, { -15781, 10, -4 }, { -9462, 10, -4 }, { -7832, 10, -4 }, { 29174, 10, -4 }, { 22665, 10, -4 }, { 13243, 10, -4 }, { 6369, 10, -4 }, { 613, 10, -4 }, { -26637, 10, -4 }, { 14891, 10, -4 }, { -26619, 10, -4 }, { -5833, 10, -4 }, { 8678, 10, -4 }, { 8298, 10, -4 }, { 2462, 10, -4 }, { -14662, 10, -4 }, { -32512, 10, -4 }, { -21069, 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 "0047222C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 854772, 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 { 35537, 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 { "10165383 225 18343023260081691097", "105312 117 18410579478783881764", "10674148 151 15984823671405429905", "11370993 144 14779815006492422048", "12788726 201 17970896980839257075", "12969540 37 10804498929331406861", "13675066 3 12540684934604071592", "13690498 29 17984988352173271942", "13994607 96 17676490549047471797", "14114211 68 18270960121151066509", "14713325 29 18334019427617398451", "14848178 5 13039182589888957492", "15163728 17 18264213517149093757", "15183329 4 18342463617321451756", "15209294 21 15502376712158303240", "15463212 79 18188477051646558459", "15475509 35 11740696878583680541", "15575132 122 17969497117964319909", "1813 80 9078533993309772875", "19377110 9 8790588292439307806", "20871999 31 18272927245509444209", "21756936 100 17313106362740684464", "22393880 68 18202280342713465064", "23379529 103 15696284491210199405", "23559900 14 17703785917202139258", "2748010 2 16544069701118083667", "2838139 119 17822010935001963076", "350125 39 18341611542827718571", "3759504 43 18408886226392657611", "394222 165 18117546332647499835", "4015057 19 16773793740695553000", "5104073 3 11602803732472959180", "57724786 102 17898287199740064617", "59755656 520 17845674580692965907", "6034566 193 18115039583817183894", "7237137 82 18271806877541532332" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47606, 10, -2 }, { 1151, 10, -2 }, { 305, 10, -2 }, { 197, 10, -2 }, { 1988, 10, -2 }, { 252, 10, -2 }, { -14, 10, -2 }, { -843, 10, -2 }, { 704, 10, -2 }, { -342, 10, -2 }, { 82, 10, -2 }, { 4, 10, -2 }, { -77, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1011193, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2649, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 8, 2, 14, 5, 6, 15, 9, 3, 13, 4, 11, 7, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.2", "10 0.09", "11 -0.15", "12 0.1", "13 0.09", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.44", "23 -0.29", "24 -0.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "5 -0.73", "6 0.12", "7 0.1", "8 0.3", "9 0.54" } }, { 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 { 54, 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 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 5 donor", "6 10 12 17 18 20 21 rings", "6 6 7 11 13 14 15 rings", "7 1 4 6 7 9 10 12 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 2 } } }