PC-Compounds ::= { { id { id cid 65063983 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 16, 12, 37, 12, 7, 9, 11, 15, 17, 7, 8, 10, 12, 22, 23, 9, 24, 25, 26, 27, 13, 28, 29, 14, 15, 30, 31, 32, 33, 34, 35, 36, 17, 18, 19, 20, 38, 21, 39, 21, 40, 41 }, order { single, single, single, single, double, single, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 12, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 14, bottom 15, below 30, 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 }, conformers { { x { { 19459, 10, -4 }, { -41754, 10, -4 }, { -19053, 10, -4 }, { -13233, 10, -4 }, { 16106, 10, -4 }, { -3, 10, 0 }, { -15852, 10, -4 }, { -36524, 10, -4 }, { -2561, 10, -3 }, { -37727, 10, -4 }, { -1729, 10, -4 }, { -2933, 10, -3 }, { -30921, 10, -4 }, { -509, 10, -4 }, { 10983, 10, -4 }, { 31194, 10, -4 }, { 27703, 10, -4 }, { 42661, 10, -4 }, { 36001, 10, -4 }, { 50701, 10, -4 }, { 47433, 10, -4 }, { -8408, 10, -4 }, { -15722, 10, -4 }, { -39857, 10, -4 }, { -4521, 10, -3 }, { -26783, 10, -4 }, { -26446, 10, -4 }, { -4801, 10, -3 }, { -38515, 10, -4 }, { -3405, 10, -4 }, { -30549, 10, -4 }, { -36535, 10, -4 }, { -20738, 10, -4 }, { -25, 10, -3 }, { -8642, 10, -4 }, { 8819, 10, -4 }, { -41533, 10, -4 }, { 45275, 10, -4 }, { 33542, 10, -4 }, { 59623, 10, -4 }, { 53805, 10, -4 } }, y { { 9241, 10, -4 }, { -16283, 10, -4 }, { -18335, 10, -4 }, { 12464, 10, -4 }, { 6612, 10, -4 }, { -3295, 10, -4 }, { 923, 10, -4 }, { 9611, 10, -4 }, { 2024, 10, -3 }, { -951, 10, -3 }, { 20219, 10, -4 }, { -13388, 10, -4 }, { -22079, 10, -4 }, { 32832, 10, -4 }, { 11967, 10, -4 }, { 29, 10, -4 }, { -269, 10, -4 }, { -6465, 10, -4 }, { -7325, 10, -4 }, { -13376, 10, -4 }, { -13813, 10, -4 }, { -6996, 10, -4 }, { 3948, 10, -4 }, { 8724, 10, -4 }, { 1263, 10, -3 }, { 25888, 10, -4 }, { 27154, 10, -4 }, { -1195, 10, -3 }, { -2339, 10, -4 }, { 23694, 10, -4 }, { -29947, 10, -4 }, { -26118, 10, -4 }, { -20164, 10, -4 }, { 30446, 10, -4 }, { 39942, 10, -4 }, { 38122, 10, -4 }, { -22848, 10, -4 }, { -6166, 10, -4 }, { -7732, 10, -4 }, { -18472, 10, -4 }, { -19238, 10, -4 } }, z { { -16609, 10, -4 }, { 13396, 10, -4 }, { 13199, 10, -4 }, { 2117, 10, -4 }, { 8828, 10, -4 }, { -2388, 10, -4 }, { -6543, 10, -4 }, { 282, 10, -3 }, { 193, 10, -3 }, { -13999, 10, -4 }, { -2278, 10, -4 }, { 8814, 10, -4 }, { -19028, 10, -4 }, { 6302, 10, -4 }, { -2005, 10, -4 }, { -7963, 10, -4 }, { 5573, 10, -4 }, { -12809, 10, -4 }, { 14554, 10, -4 }, { -371, 10, -3 }, { 9799, 10, -4 }, { -5219, 10, -4 }, { -17107, 10, -4 }, { 13231, 10, -4 }, { -314, 10, -3 }, { -7411, 10, -4 }, { 10375, 10, -4 }, { -11056, 10, -4 }, { -22267, 10, -4 }, { -12582, 10, -4 }, { -11434, 10, -4 }, { -27526, 10, -4 }, { -22542, 10, -4 }, { 17003, 10, -4 }, { 4522, 10, -4 }, { 3996, 10, -4 }, { 20681, 10, -4 }, { -23343, 10, -4 }, { 25128, 10, -4 }, { -7254, 10, -4 }, { 16729, 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 "03E0CC2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 447353, 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 { 45798, 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 { "10062212 137 18408603643387925503", "10616163 171 18336268929533720946", "10968037 57 17988644137972287615", "11046707 91 18408603626218703164", "11370993 144 16128384718347318270", "11552529 35 15912748613803616870", "12346177 29 18340477881482689413", "12363563 72 18342455971372322908", "12553582 1 18341619260203629998", "12596599 1 17489315238437401487", "12633257 1 16988848297365512226", "12707595 3 18337111275382845581", "12788726 201 18267031561272634936", "12892183 10 14620798210281486494", "13140716 1 18412549799047035233", "13544653 18 18411975892858427048", "13583140 156 15051726478113942491", "13965767 371 10519170142700739758", "14178342 30 17060071371132142671", "14251757 17 12468652611937409998", "14576447 43 17676776413944618858", "15209294 21 11455882538829411546", "15880784 105 17561073726990138842", "16752209 62 18115290190616109033", "18186145 218 17095241444852807148", "18915474 69 17968103006065486398", "19141452 34 17989486312376076757", "193927 3 18408611357186229262", "19862831 5 17312821571980324696", "200 152 17023470729546257012", "20291156 8 18261116283167030796", "20775530 9 17533789465979550867", "21634736 98 17968386740094767948", "21713013 43 16950564440942926379", "21731516 1 18269839872914913037", "22646028 28 18407759222852883692", "232386 152 18409732854540746444", "23402539 116 18114464457821219860", "235170 7 14996289110605653490", "23559900 14 18409726245229811968", "23598288 3 18338809939591995605", "23728640 28 18343021060815608315", "238078 22 18261969491526959112", "3004659 81 17894914018641331402", "339767 52 18041268903513655026", "46194498 28 15719964660004873495", "463206 1 18338227262717036123", "5281201 14 14057009278312694102", "559249 180 18263638455451057997", "5924683 9 17203315746030416071", "602551 16 18202558463294545390", "7970288 3 18337113457327465843", "9709674 26 18338791350825572361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 977, 10, -2 }, { 261, 10, -2 }, { 157, 10, -2 }, { 575, 10, -2 }, { 126, 10, -2 }, { -23, 10, -2 }, { -64, 10, -1 }, { 3, 10, -1 }, { -182, 10, -2 }, { 16, 10, -2 }, { 2, 10, -2 }, { -74, 10, -2 }, { -61, 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 { 876748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2362, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 60, 93, 64, 78, 95, 22, 45, 51, 92, 65, 12, 21, 63, 96, 16, 82, 37, 49, 62, 77, 81, 69, 89, 47, 39, 27, 67, 43, 88, 73, 58, 35, 90, 25, 17, 36, 57, 46, 94, 41, 75, 42, 55, 97, 56, 83, 76, 74, 87, 14, 85, 80, 34, 66, 79, 7, 70, 91, 18, 84, 11, 44, 33, 2, 15, 53, 31, 30, 32, 13, 68, 6, 3, 61, 24, 40, 86, 72, 59, 29, 23, 5, 38, 19, 71, 10, 54, 9, 50, 52, 48, 28, 26, 8, 4 } } } } }, 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 -0.08", "11 0.45", "12 0.66", "15 0.2", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "37 0.5", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "5 -0.57", "6 0.06", "7 0.27", "9 0.27" } }, { 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 { 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 { "9", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 12 anion", "5 1 5 15 16 17 rings", "5 4 6 7 8 9 rings", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 } } }