PC-Compounds ::= { { id { id cid 19652216 }, 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 }, element { s, s, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 14, 15, 17, 19, 25, 19, 9, 17, 38, 14, 17, 39, 8, 10, 11, 27, 9, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 13, 15, 16, 14, 19, 18, 20, 21, 40, 41, 42, 22, 43, 23, 44, 24, 45, 24, 46, 47, 26, 48, 49, 50, 51, 52 }, order { single, single, double, 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, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 50, 51, 52 }, conformers { { x { { 12992, 10, -4 }, { 36782, 10, -4 }, { -28925, 10, -4 }, { -10639, 10, -4 }, { 3362, 10, -3 }, { 15248, 10, -4 }, { 538, 10, -2 }, { 57006, 10, -4 }, { 46807, 10, -4 }, { 5309, 10, -3 }, { 64066, 10, -4 }, { -12513, 10, -4 }, { -7459, 10, -4 }, { 6262, 10, -4 }, { -2464, 10, -4 }, { -26309, 10, -4 }, { 28193, 10, -4 }, { -336, 10, -3 }, { -15391, 10, -4 }, { -3403, 10, -3 }, { -31935, 10, -4 }, { -47376, 10, -4 }, { -45281, 10, -4 }, { -53001, 10, -4 }, { -37396, 10, -4 }, { -51786, 10, -4 }, { 44069, 10, -4 }, { 57913, 10, -4 }, { 66845, 10, -4 }, { 46128, 10, -4 }, { 50084, 10, -4 }, { 51762, 10, -4 }, { 44595, 10, -4 }, { 62248, 10, -4 }, { 61405, 10, -4 }, { 64543, 10, -4 }, { 74073, 10, -4 }, { 27553, 10, -4 }, { 11094, 10, -4 }, { -7986, 10, -4 }, { 6422, 10, -4 }, { -9456, 10, -4 }, { -29802, 10, -4 }, { -26059, 10, -4 }, { -5339, 10, -3 }, { -49666, 10, -4 }, { -63395, 10, -4 }, { -36171, 10, -4 }, { -34618, 10, -4 }, { -58548, 10, -4 }, { -53117, 10, -4 }, { -54644, 10, -4 } }, y { { 9281, 10, -4 }, { -32158, 10, -4 }, { -15945, 10, -4 }, { -29657, 10, -4 }, { -72, 10, -2 }, { -17132, 10, -4 }, { 1319, 10, -3 }, { -79, 10, -3 }, { -6214, 10, -4 }, { 23347, 10, -4 }, { 17799, 10, -4 }, { 7119, 10, -4 }, { -6189, 10, -4 }, { -646, 10, -3 }, { 1651, 10, -3 }, { 11121, 10, -4 }, { -18089, 10, -4 }, { 31304, 10, -4 }, { -18226, 10, -4 }, { 13218, 10, -4 }, { 12897, 10, -4 }, { 17087, 10, -4 }, { 16768, 10, -4 }, { 18862, 10, -4 }, { -27477, 10, -4 }, { -22964, 10, -4 }, { 12918, 10, -4 }, { -7769, 10, -4 }, { -573, 10, -4 }, { 224, 10, -4 }, { -15998, 10, -4 }, { 33487, 10, -4 }, { 2141, 10, -3 }, { 23267, 10, -4 }, { 27617, 10, -4 }, { 10739, 10, -4 }, { 18525, 10, -4 }, { 718, 10, -4 }, { -25885, 10, -4 }, { 34688, 10, -4 }, { 36173, 10, -4 }, { 34928, 10, -4 }, { 11866, 10, -4 }, { 11292, 10, -4 }, { 18708, 10, -4 }, { 1814, 10, -3 }, { 21866, 10, -4 }, { -33355, 10, -4 }, { -3359, 10, -3 }, { -31545, 10, -4 }, { -16909, 10, -4 }, { -16678, 10, -4 } }, z { { 3561, 10, -4 }, { 2988, 10, -4 }, { 255, 10, -4 }, { 203, 10, -3 }, { -7273, 10, -4 }, { 4115, 10, -4 }, { 2764, 10, -4 }, { -2889, 10, -4 }, { -12875, 10, -4 }, { -8671, 10, -4 }, { 1312, 10, -3 }, { 1374, 10, -4 }, { 1992, 10, -4 }, { 3185, 10, -4 }, { 2121, 10, -4 }, { 12, 10, -3 }, { -579, 10, -4 }, { 1844, 10, -4 }, { 1464, 10, -4 }, { 11547, 10, -4 }, { -1252, 10, -3 }, { 10335, 10, -4 }, { -13732, 10, -4 }, { -2303, 10, -4 }, { -331, 10, -4 }, { -1644, 10, -4 }, { 7786, 10, -4 }, { 5526, 10, -4 }, { -775, 10, -3 }, { -217, 10, -2 }, { -16532, 10, -4 }, { -4737, 10, -4 }, { -15287, 10, -4 }, { -14678, 10, -4 }, { 17174, 10, -4 }, { 21476, 10, -4 }, { 8727, 10, -4 }, { -9038, 10, -4 }, { 721, 10, -3 }, { -7489, 10, -4 }, { 2588, 10, -4 }, { 10191, 10, -4 }, { 21474, 10, -4 }, { -21529, 10, -4 }, { 19231, 10, -4 }, { -23573, 10, -4 }, { -3248, 10, -4 }, { 8832, 10, -4 }, { -8987, 10, -4 }, { -2119, 10, -4 }, { -10669, 10, -4 }, { 6854, 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 "012BDE7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 661003, 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 { 35555, 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 18410859858886842388", "10906281 52 17916314848766921693", "11112241 14 17416387961294441808", "11135609 187 18339632357499995285", "12236239 1 17845651435647314465", "12788726 201 17487903302288069848", "12969540 114 18335413522277098885", "13140716 1 18339920420603012979", "13533116 47 18265616473112711774", "144659 39 18130794476930156566", "14790565 3 18052263886463247857", "15196674 1 18410857646499046298", "20715895 44 18335134276874133668", "21033648 144 18339073805002059988", "21033648 29 17677049023449753453", "21236236 1 18411702114647655703", "21521721 280 18340210687688930513", "21859007 373 17171504503853786948", "22182313 1 18271232936782715803", "22393880 68 18411707569514974734", "23227448 37 18408325505732796452", "23557571 272 18270975630140913206", "23559900 14 18270963424039491278", "34934 24 18410290294309277898", "350125 39 18338802316414869921", "3680242 22 18333729092555413128", "5104073 3 18334859389992094826", "5283173 99 18408601461576389188", "67856867 119 18335695006498190066", "7237137 82 18411420639692122415", "9981440 41 18261672683981557546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 52107, 10, -2 }, { 1409, 10, -2 }, { 384, 10, -2 }, { 106, 10, -2 }, { 1105, 10, -2 }, { 177, 10, -2 }, { 1, 10, -1 }, { -469, 10, -2 }, { 71, 10, -2 }, { -6, 10, -1 }, { -22, 10, -2 }, { 8, 10, -2 }, { -46, 10, -2 }, { 36, 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 { 1058165, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 306, 10, 0 } } } } }, 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, 36, 20, 30, 55, 12, 47, 7, 42, 58, 32, 5, 44, 35, 19, 26, 40, 29, 14, 22, 13, 41, 49, 53, 16, 34, 56, 15, 51, 18, 25, 39, 52, 6, 48, 2, 9, 33, 37, 21, 28, 31, 43, 59, 17, 45, 11, 46, 23, 27, 50, 8, 38, 24, 4, 54, 10, 3, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "12 -0.05", "13 -0.09", "14 0.1", "15 -0.14", "16 0.05", "17 0.5", "18 0.18", "19 0.81", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.43", "38 0.37", "39 0.37", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "6 -0.49", "9 0.3" } }, { 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 2 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 7 10 11 hydrophobe", "5 1 12 13 14 15 rings", "6 16 20 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 7 } } }