PC-Compounds ::= { { id { id cid 57602690 }, 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 }, element { s, s, s, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 24, 25, 25, 25, 26, 28, 28, 28 }, aid2 { 14, 19, 20, 25, 26, 27, 16, 21, 36, 21, 22, 11, 28, 14, 16, 17, 15, 22, 33, 23, 24, 27, 27, 41, 42, 15, 29, 16, 30, 18, 21, 19, 20, 31, 32, 34, 35, 23, 24, 26, 37, 38, 39, 40, 43, 44, 45 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 9, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 14, bottom 16, below 30, parity clockwise, type tetrahedral }, planar { left 11, ltop -1, lbottom 8, right 23, rtop 24, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { 8861, 10, -4 }, { 45632, 10, -4 }, { -3832, 10, -3 }, { 16641, 10, -4 }, { 46994, 10, -4 }, { 44319, 10, -4 }, { -23572, 10, -4 }, { -48571, 10, -4 }, { 2211, 10, -3 }, { -8492, 10, -4 }, { -38617, 10, -4 }, { -40284, 10, -4 }, { -47235, 10, -4 }, { 13765, 10, -4 }, { 376, 10, -3 }, { 15028, 10, -4 }, { 33215, 10, -4 }, { 35743, 10, -4 }, { 26065, 10, -4 }, { 48228, 10, -4 }, { 42025, 10, -4 }, { -20839, 10, -4 }, { -31967, 10, -4 }, { -35219, 10, -4 }, { 61809, 10, -4 }, { -33464, 10, -4 }, { -42299, 10, -4 }, { -55316, 10, -4 }, { 18288, 10, -4 }, { 1779, 10, -4 }, { 25631, 10, -4 }, { 29661, 10, -4 }, { -8091, 10, -4 }, { 56788, 10, -4 }, { 5075, 10, -3 }, { 52949, 10, -4 }, { 62082, 10, -4 }, { 6355, 10, -3 }, { 69728, 10, -4 }, { -29714, 10, -4 }, { -49711, 10, -4 }, { -4864, 10, -3 }, { -63094, 10, -4 }, { -48337, 10, -4 }, { -60027, 10, -4 } }, y { { 8848, 10, -4 }, { 26671, 10, -4 }, { 29331, 10, -4 }, { -29927, 10, -4 }, { -21762, 10, -4 }, { -48, 10, -2 }, { -18879, 10, -4 }, { -9071, 10, -4 }, { -11419, 10, -4 }, { -13695, 10, -4 }, { -16212, 10, -4 }, { 12868, 10, -4 }, { 34995, 10, -4 }, { -8535, 10, -4 }, { -1871, 10, -3 }, { -21962, 10, -4 }, { -4311, 10, -4 }, { 7782, 10, -4 }, { 1488, 10, -3 }, { 15906, 10, -4 }, { -10029, 10, -4 }, { -14344, 10, -4 }, { -8603, 10, -4 }, { 5853, 10, -4 }, { 34775, 10, -4 }, { 13081, 10, -4 }, { 25342, 10, -4 }, { -18074, 10, -4 }, { -11738, 10, -4 }, { -27196, 10, -4 }, { 25571, 10, -4 }, { 13866, 10, -4 }, { -9492, 10, -4 }, { 9352, 10, -4 }, { 21842, 10, -4 }, { -2594, 10, -3 }, { 41924, 10, -4 }, { 40184, 10, -4 }, { 27395, 10, -4 }, { 9813, 10, -4 }, { 33056, 10, -4 }, { 44522, 10, -4 }, { -12561, 10, -4 }, { -22281, 10, -4 }, { -26092, 10, -4 } }, z { { -14913, 10, -4 }, { 10337, 10, -4 }, { -11667, 10, -4 }, { 9526, 10, -4 }, { 5131, 10, -4 }, { 20236, 10, -4 }, { -20652, 10, -4 }, { 13686, 10, -4 }, { -4024, 10, -4 }, { -3427, 10, -4 }, { 6873, 10, -4 }, { 8166, 10, -4 }, { 12745, 10, -4 }, { -15546, 10, -4 }, { -9639, 10, -4 }, { 577, 10, -4 }, { -775, 10, -4 }, { -6325, 10, -4 }, { -15766, 10, -4 }, { -3856, 10, -4 }, { 9516, 10, -4 }, { -9654, 10, -4 }, { -1289, 10, -4 }, { -2601, 10, -4 }, { 10673, 10, -4 }, { -14215, 10, -4 }, { 4542, 10, -4 }, { 2234, 10, -3 }, { -25007, 10, -4 }, { -16308, 10, -4 }, { -13445, 10, -4 }, { -26065, 10, -4 }, { 5831, 10, -4 }, { -1915, 10, -4 }, { -12714, 10, -4 }, { 11713, 10, -4 }, { 18939, 10, -4 }, { 1336, 10, -4 }, { 12195, 10, -4 }, { -23811, 10, -4 }, { 22392, 10, -4 }, { 9548, 10, -4 }, { 27689, 10, -4 }, { 29645, 10, -4 }, { 1657, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036EF28200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71557, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66286, 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 { "11135609 201 18128254678353450064", "11796584 16 11386367010800179499", "12403259 118 18410572851649551495", "12422481 6 18042670725004494428", "12596602 18 16878498076460727016", "12633257 1 17749682774876532991", "12892183 10 18186800305046280470", "12925494 130 18337393726088103921", "13103583 49 17604429587470106962", "13140716 1 18335139739401984748", "13583140 156 18187643540755898055", "14739800 52 17985528174001837880", "14790565 3 17970917876408988388", "14848178 5 11025788821449465188", "14950920 106 17895186692887233218", "15510800 12 12901533625095214840", "16989378 47 10954290763451352984", "20715895 44 17907296555596233633", "20739085 24 17968094205862029430", "21033648 29 18130212753696133867", "21864079 5 18341610442714691420", "23559900 14 18058455296663385382", "3117164 225 18117268160495013642", "3459 110 18041288694727976265", "38570 142 17316226880368168188", "392239 28 18120374525498042613", "46194498 28 12247094460225037875", "469060 322 18117299123362715185", "5104073 3 18333447629872695680", "7808743 9 18058166314009630294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53352, 10, -2 }, { 1375, 10, -2 }, { 404, 10, -2 }, { 185, 10, -2 }, { 127, 10, -2 }, { 217, 10, -2 }, { 19, 10, -2 }, { 806, 10, -2 }, { 76, 10, -1 }, { -18, 10, -2 }, { 105, 10, -2 }, { -88, 10, -2 }, { -7, 10, -2 }, { 108, 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 { 1088987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3125, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 32, 17, 7, 25, 14, 33, 3, 29, 26, 21, 23, 18, 4, 22, 16, 34, 11, 13, 19, 2, 9, 10, 30, 6, 24, 12, 31, 15, 8, 5, 20, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.45", "10 -0.65", "11 -0.51", "12 -0.57", "13 -0.88", "14 0.44", "15 0.28", "16 0.58", "17 0.12", "18 -0.28", "19 0.37", "2 -0.46", "20 0.37", "21 0.71", "22 0.63", "23 0.54", "24 0.14", "25 0.23", "26 -0.11", "27 0.46", "28 0.28", "3 -0.08", "33 0.37", "36 0.5", "4 -0.57", "40 0.15", "41 0.4", "42 0.4", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.22", "9 -0.39" } }, { 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 { 86, 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 { "13", "1 10 donor", "1 11 acceptor", "1 13 donor", "1 25 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 12 13 27 cation", "3 5 6 21 anion", "4 9 14 15 16 rings", "5 3 12 24 26 27 rings", "6 1 9 14 17 18 19 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }