PC-Compounds ::= { { id { id cid 17790949 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 15, 19, 16, 20, 15, 16, 17, 21, 18, 22, 8, 9, 13, 15, 10, 14, 16, 11, 23, 24, 12, 25, 26, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 19, 21, 37, 20, 22, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 13, below 15, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 14, below 16, parity any, type tetrahedral }, tetrahedral { center 17, above 5, top 19, bottom 21, below 37, parity any, type tetrahedral }, tetrahedral { center 18, above 6, top 20, bottom 22, below 38, 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 }, conformers { { x { { -20936, 10, -4 }, { 22357, 10, -4 }, { -19417, 10, -4 }, { 8889, 10, -4 }, { -44766, 10, -4 }, { 46665, 10, -4 }, { -917, 10, -3 }, { 3508, 10, -4 }, { -502, 10, -3 }, { 12735, 10, -4 }, { 4001, 10, -4 }, { 16327, 10, -4 }, { -19027, 10, -4 }, { 5, 10, -3 }, { -17046, 10, -4 }, { 11683, 10, -4 }, { -32056, 10, -4 }, { 42116, 10, -4 }, { -28521, 10, -4 }, { 30966, 10, -4 }, { -43481, 10, -4 }, { 40142, 10, -4 }, { 111, 10, -4 }, { -13949, 10, -4 }, { 7809, 10, -4 }, { 22065, 10, -4 }, { 711, 10, -3 }, { -1574, 10, -4 }, { 22073, 10, -4 }, { 22869, 10, -4 }, { -23849, 10, -4 }, { -272, 10, -2 }, { -14219, 10, -4 }, { -7554, 10, -4 }, { -3025, 10, -4 }, { 8842, 10, -4 }, { -2371, 10, -3 }, { 49472, 10, -4 }, { -37545, 10, -4 }, { -22508, 10, -4 }, { 25124, 10, -4 }, { 35112, 10, -4 }, { -48672, 10, -4 }, { -4302, 10, -3 }, { 30221, 10, -4 }, { 46302, 10, -4 } }, y { { 3735, 10, -4 }, { 3579, 10, -4 }, { -8929, 10, -4 }, { -2971, 10, -4 }, { 30834, 10, -4 }, { 29324, 10, -4 }, { -16588, 10, -4 }, { -9578, 10, -4 }, { -28583, 10, -4 }, { -19857, 10, -4 }, { -38556, 10, -4 }, { -31789, 10, -4 }, { -21399, 10, -4 }, { 1549, 10, -4 }, { -703, 10, -3 }, { -2723, 10, -4 }, { 24726, 10, -4 }, { 16866, 10, -4 }, { 13623, 10, -4 }, { 10501, 10, -4 }, { 23444, 10, -4 }, { 29821, 10, -4 }, { -25308, 10, -4 }, { -33927, 10, -4 }, { -23605, 10, -4 }, { -15236, 10, -4 }, { -46397, 10, -4 }, { -43578, 10, -4 }, { -3907, 10, -3 }, { -28483, 10, -4 }, { -13231, 10, -4 }, { -27165, 10, -4 }, { -27883, 10, -4 }, { -1442, 10, -4 }, { 10923, 10, -4 }, { 4205, 10, -4 }, { 31079, 10, -4 }, { 9859, 10, -4 }, { 8951, 10, -4 }, { 17606, 10, -4 }, { 18029, 10, -4 }, { 3363, 10, -4 }, { 13974, 10, -4 }, { 29085, 10, -4 }, { 34127, 10, -4 }, { 3176, 10, -3 } }, z { { 477, 10, -4 }, { -1721, 10, -4 }, { 19738, 10, -4 }, { 15868, 10, -4 }, { 785, 10, -4 }, { 5248, 10, -4 }, { -823, 10, -4 }, { -6831, 10, -4 }, { 8047, 10, -4 }, { -13855, 10, -4 }, { 832, 10, -4 }, { -4997, 10, -4 }, { -1169, 10, -3 }, { -16914, 10, -4 }, { 7885, 10, -4 }, { 3959, 10, -4 }, { -1777, 10, -4 }, { -185, 10, -4 }, { 7512, 10, -4 }, { 7378, 10, -4 }, { -1143, 10, -3 }, { -7507, 10, -4 }, { 17165, 10, -4 }, { 11574, 10, -4 }, { -22919, 10, -4 }, { -17323, 10, -4 }, { 7834, 10, -4 }, { -7158, 10, -4 }, { -10839, 10, -4 }, { 3163, 10, -4 }, { -17154, 10, -4 }, { -7174, 10, -4 }, { -19069, 10, -4 }, { -24167, 10, -4 }, { -12177, 10, -4 }, { -22944, 10, -4 }, { -4398, 10, -4 }, { -3882, 10, -4 }, { 11639, 10, -4 }, { 15764, 10, -4 }, { 1281, 10, -3 }, { 14588, 10, -4 }, { -12133, 10, -4 }, { -20653, 10, -4 }, { -7902, 10, -4 }, { -16191, 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 "010F77E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 564873, 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 { 25376, 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 { "10948715 1 18410008823358639131", "12107183 9 18263065683772912944", "12173636 292 18196086866586092348", "12293681 4 15958911184257099805", "12788726 201 18051110777600682383", "13134695 92 17543913404170673975", "13590594 115 17187575935993612145", "14142880 1 18042673078071702925", "15163728 17 18410583889504759404", "16945 1 18121227742490506286", "16988056 13 17687739441921064900", "17834072 32 18410575093380380600", "18785283 64 18263926527497561346", "2255824 54 17983008943305866231", "22892500 29 17976824186036132711", "23402539 116 17697320976934515223", "23559900 14 18194402186617008715", "238 59 18054794988031203657", "266924 87 18269546303263441471", "283562 15 18195518410353241871", "474 4 18266733598027069013", "6327066 14 18335977635972258164", "90316 7 17617110538646610082", "9981440 41 18409724088575474457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 72, 10, -1 }, { 482, 10, -2 }, { 138, 10, -2 }, { 107, 10, -2 }, { 78, 10, -2 }, { -3, 10, -2 }, { -1202, 10, -2 }, { 29, 10, -2 }, { 7, 10, -1 }, { 53, 10, -2 }, { -35, 10, -2 }, { 27, 10, -2 }, { 62, 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 { 861509, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 237, 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, 72, 114, 54, 16, 9, 29, 97, 33, 115, 7, 113, 19, 93, 10, 74, 81, 94, 127, 47, 39, 102, 51, 23, 90, 89, 76, 109, 34, 126, 66, 91, 108, 78, 106, 119, 98, 43, 31, 105, 75, 42, 22, 95, 14, 80, 110, 128, 49, 125, 61, 121, 35, 50, 48, 15, 118, 122, 101, 71, 11, 73, 38, 46, 111, 58, 45, 85, 82, 67, 103, 123, 112, 96, 77, 70, 62, 59, 26, 84, 87, 69, 6, 44, 92, 37, 18, 100, 124, 40, 104, 5, 28, 3, 117, 63, 32, 99, 120, 129, 55, 24, 116, 60, 8, 17, 36, 107, 2, 56, 64, 57, 52, 53, 20, 65, 88, 83, 68, 30, 13, 4, 86, 41, 79, 25, 27, 12, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "15 0.66", "16 0.66", "17 -0.05", "18 -0.05", "19 0.38", "2 -0.43", "20 0.38", "21 -0.05", "22 -0.05", "3 -0.57", "37 0.1", "38 0.1", "4 -0.57", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "5 -0.3", "6 -0.3", "7 0.06", "8 0.06" } }, { 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 { 104, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }