PC-Compounds ::= { { id { id cid 20146087 }, 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 }, element { s, s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16 }, aid2 { 11, 13, 14, 15, 14, 5, 12, 14, 6, 7, 17, 8, 18, 19, 9, 20, 21, 10, 22, 23, 10, 24, 25, 26, 27, 13, 15, 28, 16, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 15, below 28, 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, 36, 37 }, conformers { { x { { -53511, 10, -4 }, { -19244, 10, -4 }, { -2423, 10, -4 }, { 7706, 10, -4 }, { 21319, 10, -4 }, { 2492, 10, -3 }, { 23486, 10, -4 }, { 3911, 10, -3 }, { 37684, 10, -4 }, { 4126, 10, -3 }, { -44323, 10, -4 }, { 6029, 10, -4 }, { -54919, 10, -4 }, { -3315, 10, -4 }, { -29997, 10, -4 }, { 6218, 10, -4 }, { 28104, 10, -4 }, { 2401, 10, -3 }, { 18076, 10, -4 }, { 16518, 10, -4 }, { 21556, 10, -4 }, { 46297, 10, -4 }, { 41118, 10, -4 }, { 44781, 10, -4 }, { 38699, 10, -4 }, { 51707, 10, -4 }, { 35099, 10, -4 }, { -46151, 10, -4 }, { 14108, 10, -4 }, { -3133, 10, -4 }, { -6386, 10, -3 }, { -52017, 10, -4 }, { -27508, 10, -4 }, { -27892, 10, -4 }, { 4822, 10, -4 }, { -1665, 10, -4 }, { 15792, 10, -4 } }, y { { -7059, 10, -4 }, { 8434, 10, -4 }, { -11027, 10, -4 }, { 9035, 10, -4 }, { 4283, 10, -4 }, { 77, 10, -4 }, { -7187, 10, -4 }, { -5493, 10, -4 }, { -12732, 10, -4 }, { -16899, 10, -4 }, { -1163, 10, -4 }, { 2302, 10, -3 }, { -11063, 10, -4 }, { 734, 10, -4 }, { -5303, 10, -4 }, { 32343, 10, -4 }, { 1245, 10, -3 }, { 8658, 10, -4 }, { -7559, 10, -4 }, { -15451, 10, -4 }, { -3682, 10, -4 }, { 2534, 10, -4 }, { -9018, 10, -4 }, { -5118, 10, -4 }, { -21324, 10, -4 }, { -20185, 10, -4 }, { -25486, 10, -4 }, { 9033, 10, -4 }, { 25688, 10, -4 }, { 24454, 10, -4 }, { -7483, 10, -4 }, { -21143, 10, -4 }, { -8148, 10, -4 }, { -13966, 10, -4 }, { 42698, 10, -4 }, { 29956, 10, -4 }, { 31751, 10, -4 } }, z { { 10111, 10, -4 }, { 1051, 10, -4 }, { -3444, 10, -4 }, { 3173, 10, -4 }, { 2585, 10, -4 }, { -11684, 10, -4 }, { 1249, 10, -3 }, { -12495, 10, -4 }, { 11649, 10, -4 }, { -2589, 10, -4 }, { -3189, 10, -4 }, { 7251, 10, -4 }, { -6609, 10, -4 }, { 17, 10, -4 }, { -363, 10, -3 }, { -4687, 10, -4 }, { 5389, 10, -4 }, { -18456, 10, -4 }, { -15525, 10, -4 }, { 10738, 10, -4 }, { 22706, 10, -4 }, { -10429, 10, -4 }, { -22676, 10, -4 }, { 15112, 10, -4 }, { 18375, 10, -4 }, { -2957, 10, -4 }, { -5528, 10, -4 }, { -6376, 10, -4 }, { 14173, 10, -4 }, { 13032, 10, -4 }, { -11547, 10, -4 }, { -928, 10, -3 }, { -13917, 10, -4 }, { 2753, 10, -4 }, { -143, 10, -3 }, { -11887, 10, -4 }, { -9971, 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 "013367A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 259985, 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 { 5074, 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 { "10366900 7 17894347796381838187", "11543360 7 16153712024590932075", "12032990 46 18342174431981619605", "12553582 1 18411693283873258879", "12616971 3 17988646350571183935", "12616999 72 17240483610962019906", "12617007 42 18271537463038951268", "13675066 3 16774079574958456159", "13862211 1 18341326730308504191", "13955234 65 18123474040567253801", "14251718 22 15719400559485402491", "14251758 9 17774728563415608345", "14252887 29 18202559575342720562", "14366163 111 14490187202812196871", "14528608 73 12035448359230502755", "15188451 53 16988266665180241839", "15342816 4 18410579448777132886", "15848700 24 18343862208084235396", "15885798 251 18342174440587456497", "17834072 33 15647057083818545899", "1813 80 18343588425394211861", "18186145 218 18335977675390808561", "18222031 100 18343298171873320847", "19784866 170 10519988183931186731", "20028762 73 17988919029028508239", "20369508 70 18335414703261034841", "20388580 30 18410858780201652981", "20645477 70 18338794641086739877", "20671657 53 18409729564944002673", "21041028 32 18202001019252236401", "221490 88 18191593158194830787", "22182313 1 18264182816765702893", "2255824 54 18337389473526499141", "22950370 63 18410017606777703979", "23402539 116 18341892931224575365", "23402655 69 12179835109656721179", "23532345 12 18060425716189976689", "23558518 356 17616525598423774846", "23559900 14 17386005126466113525", "312423 11 18340781437429685105", "314173 41 18409733979764142566", "328317 168 10737289060775079423", "3286 77 18333724737115618357", "42 15 16630529527121746959", "465052 167 18411426137261063863", "4990 188 14851604371164065435", "5104073 3 18058734736326634315", "522135 26 17676203571985377422", "54040823 5 18408889572403984152", "7164475 11 18116715102199194316", "7364860 26 18128535057987457952", "7495541 125 18114467854934811131", "8863177 126 17970360415370835283", "9841814 1 18409441518429868360", "9971528 1 17989204867221615425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32612, 10, -2 }, { 1079, 10, -2 }, { 224, 10, -2 }, { 117, 10, -2 }, { 1293, 10, -2 }, { 23, 10, -1 }, { -7, 10, -2 }, { -733, 10, -2 }, { 42, 10, -2 }, { -129, 10, -2 }, { -5, 10, -2 }, { -59, 10, -2 }, { -21, 10, -2 }, { -25, 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 { 621179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2024, 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, 117, 114, 78, 134, 161, 67, 57, 87, 28, 84, 44, 89, 56, 68, 9, 125, 156, 17, 160, 155, 32, 26, 62, 131, 15, 105, 76, 123, 172, 36, 38, 43, 34, 70, 14, 163, 108, 19, 151, 157, 140, 166, 71, 130, 77, 149, 107, 85, 147, 164, 53, 104, 152, 170, 115, 82, 150, 86, 119, 50, 48, 93, 139, 10, 69, 145, 97, 132, 2, 22, 4, 133, 138, 94, 55, 92, 58, 111, 137, 146, 127, 116, 121, 81, 59, 74, 27, 35, 16, 8, 64, 52, 80, 153, 25, 106, 103, 18, 7, 29, 136, 11, 49, 162, 72, 90, 5, 112, 144, 128, 83, 79, 73, 88, 118, 42, 141, 167, 31, 143, 124, 100, 12, 40, 66, 54, 135, 91, 102, 120, 65, 165, 24, 142, 63, 171, 168, 154, 169, 99, 158, 39, 37, 98, 95, 3, 159, 113, 75, 20, 109, 46, 41, 148, 47, 23, 61, 45, 51, 33, 122, 13, 110, 21, 96, 129, 101, 126, 6, 60, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.28", "11 -0.05", "12 0.3", "13 -0.06", "14 0.77", "15 0.32", "2 -0.37", "28 0.1", "3 -0.57", "31 0.1", "32 0.1", "4 -0.66", "5 0.3" } }, { 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 { 78, 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 { "1", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 16, 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 } } }