PC-Compounds ::= { { id { id cid 70055690 }, 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 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, 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, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13 }, aid2 { 7, 9, 10, 12, 25, 12, 7, 8, 18, 11, 23, 24, 10, 14, 9, 12, 15, 16, 17, 11, 13, 19, 20, 21, 22 }, 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 } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 10, bottom 13, below 19, parity clockwise, 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 }, conformers { { x { { -596, 10, -4 }, { -15337, 10, -4 }, { 41655, 10, -4 }, { 29579, 10, -4 }, { 6373, 10, -4 }, { -3973, 10, -3 }, { -4964, 10, -4 }, { 18368, 10, -4 }, { 16845, 10, -4 }, { -16772, 10, -4 }, { -30467, 10, -4 }, { 30147, 10, -4 }, { -35101, 10, -4 }, { -7152, 10, -4 }, { 19468, 10, -4 }, { 1898, 10, -3 }, { 23267, 10, -4 }, { 6296, 10, -4 }, { -30089, 10, -4 }, { -35517, 10, -4 }, { -28164, 10, -4 }, { -45034, 10, -4 }, { -49094, 10, -4 }, { -37097, 10, -4 }, { 49518, 10, -4 } }, y { { -19846, 10, -4 }, { 8284, 10, -4 }, { -1511, 10, -4 }, { 16501, 10, -4 }, { 5596, 10, -4 }, { -2585, 10, -4 }, { -3371, 10, -4 }, { -2612, 10, -4 }, { -15513, 10, -4 }, { 1669, 10, -4 }, { -1445, 10, -4 }, { 5347, 10, -4 }, { 9486, 10, -4 }, { -3661, 10, -4 }, { -4496, 10, -4 }, { -14142, 10, -4 }, { -23483, 10, -4 }, { 8358, 10, -4 }, { -11068, 10, -4 }, { 19246, 10, -4 }, { 1044, 10, -3 }, { 727, 10, -3 }, { -462, 10, -3 }, { -10512, 10, -4 }, { 3549, 10, -4 } }, z { { -91, 10, -3 }, { -12768, 10, -4 }, { 2418, 10, -4 }, { -4606, 10, -4 }, { 2614, 10, -4 }, { -7837, 10, -4 }, { 5036, 10, -4 }, { 4935, 10, -4 }, { -3029, 10, -4 }, { -2482, 10, -4 }, { 3365, 10, -4 }, { 353, 10, -4 }, { 12912, 10, -4 }, { 15758, 10, -4 }, { 15695, 10, -4 }, { -13684, 10, -4 }, { 832, 10, -4 }, { -7221, 10, -4 }, { 858, 10, -3 }, { 7938, 10, -4 }, { 21336, 10, -4 }, { 16958, 10, -4 }, { -4361, 10, -4 }, { -13683, 10, -4 }, { -547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CF70A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 157806, 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 { 45726, 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 { "10219947 1 18259704501441180149", "10465860 228 18128550257765377297", "10857977 72 16878237397984084835", "11031198 65 17988932166789269862", "11062470 55 10737282437529327055", "11132069 177 18261668272173878816", "12346645 44 18272092673466397843", "12932764 1 17749388135318943626", "13380535 76 18411981381742560130", "13705890 14 14405189486502215524", "14251717 144 18411978061727143487", "14325111 11 18413109454833782667", "15219456 202 18116149978586100183", "15309172 13 18408326592253994499", "15775835 57 18410855481677020278", "16945 1 17967819331469596650", "17844478 74 17894635820487375245", "18175812 5 17748828531281987975", "18186145 218 18342182115730957262", "190213 19 17561083596455440521", "19422 9 17846781763211453383", "201361 129 18057336002231276587", "20279233 1 17530686485562756683", "20645477 70 18263634066237633311", "20711983 171 17489593307926714625", "21028194 46 18260828202635984060", "21524375 3 18411414042353453458", "21730867 7 18334576806739429334", "22485316 2 8646773270151397058", "23235685 24 18342735221703712666", "23402539 116 17918270935660534160", "23402655 69 18272645710883284709", "23557571 272 16443339824271453447", "2748010 2 17976810991996761126", "3248919 1 18342171142363907075", "449060 50 18339090306883433481", "4990 188 17489315178434096126", "53748568 43 17489300863345054247", "57812782 119 17313099735384275746", "581208 293 18411695478501209759", "81228 2 17760915638742493618" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24381, 10, -2 }, { 671, 10, -2 }, { 153, 10, -2 }, { 95, 10, -2 }, { 47, 10, -2 }, { 54, 10, -2 }, { -4, 10, -2 }, { -198, 10, -2 }, { 31, 10, -2 }, { -6, 10, -1 }, { -8, 10, -2 }, { 66, 10, -2 }, { -18, 10, -2 }, { -43, 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 { 47614, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 137, 149, 125, 25, 95, 155, 72, 145, 105, 104, 118, 89, 84, 56, 67, 147, 79, 119, 159, 71, 68, 152, 11, 134, 154, 83, 54, 115, 121, 91, 100, 143, 46, 53, 124, 126, 132, 158, 156, 39, 3, 144, 113, 87, 133, 40, 27, 109, 116, 146, 136, 110, 157, 97, 61, 129, 8, 131, 148, 88, 94, 140, 123, 65, 114, 120, 74, 24, 5, 10, 153, 66, 103, 58, 138, 122, 107, 34, 85, 93, 48, 135, 43, 75, 86, 142, 55, 82, 111, 150, 51, 64, 38, 47, 44, 90, 78, 30, 108, 151, 127, 139, 69, 29, 81, 36, 73, 4, 80, 98, 101, 70, 35, 112, 106, 52, 60, 33, 92, 57, 21, 31, 22, 141, 17, 20, 50, 42, 41, 19, 63, 59, 77, 130, 102, 12, 76, 14, 18, 13, 99, 9, 128, 32, 45, 37, 2, 28, 49, 23, 16, 96, 6, 62, 26, 7, 15, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.46", "10 0.45", "11 0.33", "12 0.66", "18 0.36", "2 -0.57", "23 0.36", "24 0.36", "25 0.5", "3 -0.65", "4 -0.57", "5 -0.9", "6 -0.99", "7 0.56", "8 0.33", "9 0.23" } }, { 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 { 4, 10, 0 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 3 4 12 anion", "5 1 5 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }