PC-Compounds ::= { { id { id cid 21702948 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12 }, aid2 { 11, 32, 11, 4, 7, 8, 9, 5, 13, 14, 6, 15, 16, 10, 11, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 12, 27, 28, 29, 30, 31 }, order { 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 10, bottom 11, below 17, 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 }, conformers { { x { { -20307, 10, -4 }, { -18669, 10, -4 }, { 2612, 10, -3 }, { 11402, 10, -4 }, { 836, 10, -4 }, { -13637, 10, -4 }, { 30008, 10, -4 }, { 27438, 10, -4 }, { 35852, 10, -4 }, { -23594, 10, -4 }, { -17776, 10, -4 }, { -37672, 10, -4 }, { 9034, 10, -4 }, { 10592, 10, -4 }, { 3169, 10, -4 }, { 1215, 10, -4 }, { -13722, 10, -4 }, { 24435, 10, -4 }, { 40647, 10, -4 }, { 28211, 10, -4 }, { 21739, 10, -4 }, { 24009, 10, -4 }, { 37895, 10, -4 }, { 35282, 10, -4 }, { 33494, 10, -4 }, { 46219, 10, -4 }, { -20168, 10, -4 }, { -23955, 10, -4 }, { -41921, 10, -4 }, { -44269, 10, -4 }, { -37694, 10, -4 }, { -22903, 10, -4 } }, y { { -17438, 10, -4 }, { -14301, 10, -4 }, { 631, 10, -4 }, { -2107, 10, -4 }, { 692, 10, -3 }, { 4315, 10, -4 }, { 15291, 10, -4 }, { -2267, 10, -4 }, { -8565, 10, -4 }, { 147, 10, -2 }, { -99, 10, -2 }, { 12721, 10, -4 }, { -12614, 10, -4 }, { -942, 10, -4 }, { 17403, 10, -4 }, { 5748, 10, -4 }, { 5147, 10, -4 }, { 22218, 10, -4 }, { 1693, 10, -3 }, { 18086, 10, -4 }, { 4806, 10, -4 }, { -12388, 10, -4 }, { -1488, 10, -4 }, { -6805, 10, -4 }, { -19115, 10, -4 }, { -6879, 10, -4 }, { 24779, 10, -4 }, { 14163, 10, -4 }, { 3148, 10, -4 }, { 20658, 10, -4 }, { 13072, 10, -4 }, { -26598, 10, -4 } }, z { { -10215, 10, -4 }, { 1219, 10, -3 }, { -52, 10, -3 }, { -469, 10, -3 }, { 1895, 10, -4 }, { -2774, 10, -4 }, { -3027, 10, -4 }, { 14567, 10, -4 }, { -8085, 10, -4 }, { 2679, 10, -4 }, { 803, 10, -4 }, { -2821, 10, -4 }, { -2586, 10, -4 }, { -1558, 10, -3 }, { -27, 10, -3 }, { 12782, 10, -4 }, { -13733, 10, -4 }, { 3359, 10, -4 }, { -946, 10, -4 }, { -13466, 10, -4 }, { 20674, 10, -4 }, { 1699, 10, -3 }, { 17776, 10, -4 }, { -18884, 10, -4 }, { -6299, 10, -4 }, { -4964, 10, -4 }, { 54, 10, -4 }, { 13627, 10, -4 }, { 345, 10, -4 }, { 831, 10, -4 }, { -13761, 10, -4 }, { -7855, 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 "014B292400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 198609, 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 { 30506, 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 { "124424 183 17561083553932970534", "12500047 106 18201995512987436206", "12716758 59 18272929397356631187", "12932741 1 17131830992933643280", "12932764 1 17703514401695424718", "13296908 3 18410579513053981430", "14144814 61 18113898234422509872", "14325111 11 18411703209737670292", "15669948 3 18411416249771062149", "15775835 57 17748830687476909360", "18186145 218 18260261919561438693", "20201158 50 18059579027337170110", "20279233 1 17704348866691336266", "20524608 308 18272649035098353039", "20645476 183 17604162453552643323", "20645477 56 18342173371109308609", "20645477 70 17703512082661122350", "20715346 28 17560795567601177304", "20871998 184 18341904034189990559", "21524375 3 18193555571797121389", "23402539 116 18059000684485119853", "3248919 1 18410846681542160444", "366044 4 18341894031390337237", "6333449 129 18272368668244180205", "69090 78 18272082769514419389", "74978 22 18333733511485812560", "8030462 33 17894908559674620666", "93112 12 18342181050832308036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 652, 10, -2 }, { 166, 10, -2 }, { 105, 10, -2 }, { 68, 10, -2 }, { 12, 10, -2 }, { -26, 10, -2 }, { -111, 10, -2 }, { 49, 10, -2 }, { -89, 10, -2 }, { 12, 10, -2 }, { 4, 10, -1 }, { 3, 10, -1 }, { 5, 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 { 437819, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1491, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 55, 85, 69, 76, 80, 64, 62, 84, 72, 70, 50, 65, 67, 61, 74, 37, 79, 66, 82, 56, 83, 77, 13, 40, 73, 68, 21, 75, 48, 11, 71, 23, 3, 28, 33, 63, 57, 24, 34, 30, 49, 25, 78, 38, 20, 15, 41, 26, 46, 27, 39, 4, 22, 58, 8, 9, 45, 60, 44, 29, 32, 35, 47, 53, 14, 51, 16, 12, 43, 52, 42, 18, 59, 10, 31, 6, 2, 54, 7, 19, 36, 17, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "11 0.66", "2 -0.57", "32 0.5", "6 0.06" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "3 1 2 11 anion", "4 3 7 8 9 hydrophobe", "5 3 4 5 6 10 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }