PC-Compounds ::= { { id { id cid 108130 }, 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, 56, 57 }, element { o, o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 23, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 25, 22, 25, 18, 26, 20, 27, 23, 28, 24, 29, 8, 9, 15, 30, 10, 16, 31, 11, 32, 33, 12, 34, 35, 13, 17, 14, 19, 14, 18, 20, 36, 37, 38, 39, 40, 41, 21, 42, 22, 23, 43, 24, 22, 24, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { 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, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 15, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 16, below 31, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -49483, 10, -4 }, { -36131, 10, -4 }, { -7918, 10, -4 }, { 8973, 10, -4 }, { 47743, 10, -4 }, { 36071, 10, -4 }, { -10509, 10, -4 }, { 2034, 10, -4 }, { -10404, 10, -4 }, { 4105, 10, -4 }, { -16487, 10, -4 }, { 12152, 10, -4 }, { -8549, 10, -4 }, { 6088, 10, -4 }, { -11881, 10, -4 }, { 1219, 10, -4 }, { -30492, 10, -4 }, { -14876, 10, -4 }, { 26196, 10, -4 }, { 14371, 10, -4 }, { -36201, 10, -4 }, { -286, 10, -2 }, { 34187, 10, -4 }, { 28273, 10, -4 }, { -49368, 10, -4 }, { -631, 10, -3 }, { 6971, 10, -4 }, { 54207, 10, -4 }, { 34622, 10, -4 }, { -19459, 10, -4 }, { 10897, 10, -4 }, { -16276, 10, -4 }, { -313, 10, -4 }, { 9596, 10, -4 }, { -5479, 10, -4 }, { -20395, 10, -4 }, { -2868, 10, -4 }, { -13712, 10, -4 }, { 9778, 10, -4 }, { -7926, 10, -4 }, { 1449, 10, -4 }, { -36696, 10, -4 }, { 30925, 10, -4 }, { -53815, 10, -4 }, { -55479, 10, -4 }, { -1484, 10, -4 }, { -16003, 10, -4 }, { 49, 10, -4 }, { 16555, 10, -4 }, { 204, 10, -3 }, { 568, 10, -4 }, { 50745, 10, -4 }, { 5237, 10, -3 }, { 64968, 10, -4 }, { 30828, 10, -4 }, { 28067, 10, -4 }, { 44492, 10, -4 } }, y { { 7474, 10, -4 }, { 24094, 10, -4 }, { 22344, 10, -4 }, { 20727, 10, -4 }, { -2698, 10, -4 }, { 18833, 10, -4 }, { -32793, 10, -4 }, { -33898, 10, -4 }, { -20284, 10, -4 }, { -2157, 10, -3 }, { -8037, 10, -4 }, { -10533, 10, -4 }, { 1712, 10, -4 }, { 379, 10, -4 }, { -45214, 10, -4 }, { -46374, 10, -4 }, { -6533, 10, -4 }, { 12885, 10, -4 }, { -11382, 10, -4 }, { 10203, 10, -4 }, { 4537, 10, -4 }, { 13997, 10, -4 }, { -1561, 10, -4 }, { 9249, 10, -4 }, { 19906, 10, -4 }, { 20256, 10, -4 }, { 18884, 10, -4 }, { 3246, 10, -4 }, { 3215, 10, -3 }, { -3251, 10, -3 }, { -35169, 10, -4 }, { -22184, 10, -4 }, { -18238, 10, -4 }, { -24462, 10, -4 }, { -17842, 10, -4 }, { -4419, 10, -3 }, { -46742, 10, -4 }, { -54267, 10, -4 }, { -46853, 10, -4 }, { -46315, 10, -4 }, { -55602, 10, -4 }, { -13917, 10, -4 }, { -19826, 10, -4 }, { 27713, 10, -4 }, { 18733, 10, -4 }, { 10643, 10, -4 }, { 20703, 10, -4 }, { 28234, 10, -4 }, { 17659, 10, -4 }, { 27809, 10, -4 }, { 1023, 10, -3 }, { -138, 10, -3 }, { 14032, 10, -4 }, { 1557, 10, -4 }, { 32433, 10, -4 }, { 37871, 10, -4 }, { 36868, 10, -4 } }, z { { -2067, 10, -4 }, { 9142, 10, -4 }, { 11766, 10, -4 }, { -12605, 10, -4 }, { 1998, 10, -4 }, { -10844, 10, -4 }, { -5149, 10, -4 }, { 4123, 10, -4 }, { -14255, 10, -4 }, { 13241, 10, -4 }, { -7693, 10, -4 }, { 6677, 10, -4 }, { -1, 10, -1 }, { 83, 10, -4 }, { -14137, 10, -4 }, { 13099, 10, -4 }, { -8274, 10, -4 }, { 4856, 10, -4 }, { 7149, 10, -4 }, { -5705, 10, -4 }, { -2382, 10, -4 }, { 3995, 10, -4 }, { 1336, 10, -4 }, { -5075, 10, -4 }, { 5241, 10, -4 }, { 25782, 10, -4 }, { -26572, 10, -4 }, { 1324, 10, -3 }, { -5969, 10, -4 }, { 122, 10, -3 }, { -2245, 10, -4 }, { -2335, 10, -3 }, { -18022, 10, -4 }, { 22313, 10, -4 }, { 17045, 10, -4 }, { -20958, 10, -4 }, { -20165, 10, -4 }, { -8281, 10, -4 }, { 19925, 10, -4 }, { 19124, 10, -4 }, { 7237, 10, -4 }, { -13263, 10, -4 }, { 1213, 10, -3 }, { -1038, 10, -4 }, { 14263, 10, -4 }, { 27796, 10, -4 }, { 30846, 10, -4 }, { 29714, 10, -4 }, { -31713, 10, -4 }, { -30522, 10, -4 }, { -28539, 10, -4 }, { 22536, 10, -4 }, { 13501, 10, -4 }, { 1229, 10, -3 }, { 4308, 10, -4 }, { -12593, 10, -4 }, { -6082, 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 "0001A66200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1374303, 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 { 45841, 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 { "10090160 65 18337670815601699945", "10382601 240 18120375354522157155", "1100329 8 18409724106124627904", "11513181 2 18059851719048674447", "11578080 2 16984627435430093250", "12236239 1 18411416181036053401", "12422481 6 17755001013614486736", "12592029 89 18263089825118970809", "12788726 201 18050851314321061287", "13140716 1 18334014999109938017", "133893 2 17689749383693768833", "13540713 5 17970906889929415500", "13965767 371 17407422246527692449", "14790565 3 18412546496348975257", "14840074 17 18040435460793670068", "15420108 30 18197201569260428463", "17138139 8 17985518252543079255", "18681886 176 18410851028165186920", "19319366 153 18411693279995113819", "20197701 30 18340764853764025763", "20715895 44 17331113894099386665", "20739085 24 18048317747657193642", "20775438 99 15604511816453637502", "21421861 104 17695078704032753057", "23419403 2 16693312997855695969", "23557571 272 17774719878854423328", "23558518 356 18121496027432220788", "23559900 14 17197418828915588983", "23598288 3 18126005103343919262", "25147074 1 18042400413001103676", "35225 105 17395625912821906447", "394222 165 18334012757353320395", "404807 14 15762209774341451926", "4340502 62 18041010497059356313", "474 4 18334579005672799921", "484989 97 18120361315034053495" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 758, 10, -2 }, { 491, 10, -2 }, { 173, 10, -2 }, { 218, 10, -2 }, { 594, 10, -2 }, { 8, 10, -2 }, { -584, 10, -2 }, { -102, 10, -2 }, { -143, 10, -2 }, { -6, 10, -2 }, { 22, 10, -2 }, { -47, 10, -2 }, { -209, 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 { 1219502, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3075, 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 "2010.05.05" }, value ivec { 1, 6, 2, 3, 7, 4, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "10 0.14", "11 -0.14", "12 -0.14", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.08", "23 0.08", "24 0.08", "25 0.56", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "4 -0.36", "42 0.15", "43 0.15", "5 -0.36", "6 -0.36", "9 0.14" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 2 21 22 25 rings", "6 11 13 17 18 21 22 rings", "6 12 14 19 20 23 24 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }