PC-Compounds ::= { { id { id cid 23733181 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { s, o, o, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 23, 25, 17, 24, 7, 13, 14, 15, 16, 17, 21, 24, 53, 8, 9, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 15, 42, 43, 16, 44, 45, 46, 47, 48, 49, 18, 19, 20, 21, 50, 22, 51, 23, 23, 52, 26, 26, 27, 28, 29, 54, 30, 55, 30, 56, 57 }, order { 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, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 4897, 10, -3 }, { -9852, 10, -4 }, { 44673, 10, -4 }, { -40793, 10, -4 }, { -18995, 10, -4 }, { 3007, 10, -3 }, { -49671, 10, -4 }, { -48893, 10, -4 }, { -63933, 10, -4 }, { -58844, 10, -4 }, { -73877, 10, -4 }, { -73064, 10, -4 }, { -26912, 10, -4 }, { -41857, 10, -4 }, { -17455, 10, -4 }, { -32791, 10, -4 }, { -8558, 10, -4 }, { 5227, 10, -4 }, { 11576, 10, -4 }, { 11996, 10, -4 }, { 24676, 10, -4 }, { 25161, 10, -4 }, { 31632, 10, -4 }, { 40021, 10, -4 }, { 48538, 10, -4 }, { 4428, 10, -3 }, { 52831, 10, -4 }, { 444, 10, -2 }, { 52832, 10, -4 }, { 48613, 10, -4 }, { -46706, 10, -4 }, { -39073, 10, -4 }, { -50872, 10, -4 }, { -67018, 10, -4 }, { -65001, 10, -4 }, { -55941, 10, -4 }, { -58514, 10, -4 }, { -84054, 10, -4 }, { -71852, 10, -4 }, { -79821, 10, -4 }, { -765, 10, -2 }, { -23621, 10, -4 }, { -25588, 10, -4 }, { -51848, 10, -4 }, { -3928, 10, -3 }, { -19735, 10, -4 }, { -7178, 10, -4 }, { -33304, 10, -4 }, { -36101, 10, -4 }, { 6155, 10, -4 }, { 7217, 10, -4 }, { 30371, 10, -4 }, { 25461, 10, -4 }, { 56224, 10, -4 }, { 41162, 10, -4 }, { 56153, 10, -4 }, { 48627, 10, -4 } }, y { { 10892, 10, -4 }, { 38508, 10, -4 }, { -10793, 10, -4 }, { 797, 10, -4 }, { 19373, 10, -4 }, { 3001, 10, -4 }, { -9202, 10, -4 }, { -21992, 10, -4 }, { -3672, 10, -4 }, { -3249, 10, -3 }, { -14188, 10, -4 }, { -26966, 10, -4 }, { -4042, 10, -4 }, { 1338, 10, -3 }, { 6314, 10, -4 }, { 24073, 10, -4 }, { 27558, 10, -4 }, { 22917, 10, -4 }, { 15286, 10, -4 }, { 26155, 10, -4 }, { 10551, 10, -4 }, { 21921, 10, -4 }, { 14184, 10, -4 }, { -6613, 10, -4 }, { -6778, 10, -4 }, { -13447, 10, -4 }, { -14243, 10, -4 }, { -27485, 10, -4 }, { -28187, 10, -4 }, { -34812, 10, -4 }, { -11673, 10, -4 }, { -26782, 10, -4 }, { -19801, 10, -4 }, { -11, 10, -3 }, { 465, 10, -3 }, { -3591, 10, -3 }, { -41246, 10, -4 }, { -10148, 10, -4 }, { -16558, 10, -4 }, { -34515, 10, -4 }, { -24897, 10, -4 }, { -6424, 10, -4 }, { -12977, 10, -4 }, { 17779, 10, -4 }, { 11883, 10, -4 }, { 7769, 10, -4 }, { 2671, 10, -4 }, { 33226, 10, -4 }, { 26626, 10, -4 }, { 12807, 10, -4 }, { 32135, 10, -4 }, { 24921, 10, -4 }, { 4424, 10, -4 }, { -9292, 10, -4 }, { -3287, 10, -3 }, { -33855, 10, -4 }, { -45666, 10, -4 } }, z { { 7018, 10, -4 }, { -666, 10, -3 }, { -28603, 10, -4 }, { 3584, 10, -4 }, { 3176, 10, -4 }, { -17731, 10, -4 }, { -1949, 10, -4 }, { 6424, 10, -4 }, { -2368, 10, -4 }, { 1538, 10, -4 }, { -7228, 10, -4 }, { 1078, 10, -4 }, { 3562, 10, -4 }, { -3946, 10, -4 }, { 9682, 10, -4 }, { 2127, 10, -4 }, { -1204, 10, -4 }, { 851, 10, -4 }, { -8943, 10, -4 }, { 1254, 10, -3 }, { -7086, 10, -4 }, { 14318, 10, -4 }, { 4532, 10, -4 }, { -17979, 10, -4 }, { 5939, 10, -4 }, { -5565, 10, -4 }, { 17015, 10, -4 }, { -5923, 10, -4 }, { 16638, 10, -4 }, { 5164, 10, -4 }, { -12251, 10, -4 }, { 5841, 10, -4 }, { 16999, 10, -4 }, { 755, 10, -3 }, { -9395, 10, -4 }, { -8474, 10, -4 }, { 8122, 10, -4 }, { -6772, 10, -4 }, { -17749, 10, -4 }, { -3098, 10, -4 }, { 11289, 10, -4 }, { -664, 10, -3 }, { 9714, 10, -4 }, { -3425, 10, -4 }, { -14513, 10, -4 }, { 20314, 10, -4 }, { 904, 10, -3 }, { -3863, 10, -4 }, { 12271, 10, -4 }, { -1806, 10, -3 }, { 20253, 10, -4 }, { 2339, 10, -3 }, { -26695, 10, -4 }, { 26091, 10, -4 }, { -14801, 10, -4 }, { 25287, 10, -4 }, { 4823, 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 "016A23BD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 96116, 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 { 45687, 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 { "10622 236 17968938565914620610", "10981352 41 17989204875954150695", "117089 54 18269839722718470046", "11796584 16 18191862328043038456", "11963148 33 18267013054216293246", "1200032 147 12607114176091122354", "12047536 79 17203604878659834289", "12342043 65 16915119325916312958", "12422481 6 17346606270383725743", "12623949 98 18201444709128090932", "1361 4 18410008836248893890", "13627167 48 11891596972409714647", "13782708 43 18114178692452190695", "13885169 86 9655577439658052711", "14211702 104 18412826893557367755", "14216079 64 18412261766598872231", "14251751 18 18339356375153037920", "14347332 77 18407759223132529909", "14848178 5 18336542699486405716", "14866123 147 18340493241066760625", "14950920 106 14907621117255816430", "15183329 4 18334863831235944631", "15475509 35 18272361014443940184", "15510800 12 18201721725722844830", "16096371 109 12894531909680562709", "17134984 74 18261400004554386966", "18393751 57 11455897966916707845", "19301679 30 18342744057121516121", "19304671 126 14345801551845340030", "1979834 28 16917352524068409046", "19958102 18 18040989662072964623", "20691028 202 8718560402242529887", "20775438 99 17604158094783291690", "208703 8 18337665317865057426", "20982279 24 15838468667456691726", "21223535 225 14779825993208403846", "21315764 119 17676481757729211687", "21585481 104 16660359256509401087", "21585483 132 17913473912896312767", "23559900 14 18336819914393726617", "25122255 55 18410858793740156353", "25222932 49 18413386562430153102", "2748736 6 9727633869754471539", "316301 35 18411980269145213248", "32027 91 18411411848300242473", "3472631 163 8790893986256721993", "354706 35 17968956300172260882", "437795 139 18337103484354499346", "439807 62 18335419076039006011", "44317340 157 12324235075317715945", "50009960 94 18265308729499347354", "5104073 3 17988929968151448745", "5223283 242 11821484371191040929", "563151 248 18197236767129408297", "5718773 13 18410004429881453987", "59682541 52 15140952941935214066", "6201320 77 17170429396805395395", "6201460 15 17681541546235993458", "6697151 62 18059558214564652061", "7970288 3 18337106873632321483", "9831232 110 18263080084608234927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59455, 10, -2 }, { 1863, 10, -2 }, { 447, 10, -2 }, { 153, 10, -2 }, { 2383, 10, -2 }, { 51, 10, -2 }, { -62, 10, -2 }, { 2032, 10, -2 }, { 3, 10, -1 }, { -16, 10, -2 }, { 77, 10, -2 }, { -288, 10, -2 }, { 36, 10, -2 }, { 6, 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 { 127775, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 327, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 89, 82, 80, 38, 73, 68, 45, 88, 59, 69, 85, 48, 14, 24, 81, 90, 42, 60, 86, 26, 32, 57, 70, 29, 64, 39, 9, 77, 46, 76, 75, 23, 79, 61, 53, 43, 49, 35, 54, 50, 33, 78, 13, 12, 63, 18, 34, 31, 16, 56, 67, 19, 84, 87, 2, 20, 51, 28, 5, 25, 65, 10, 52, 36, 40, 62, 74, 44, 71, 22, 11, 66, 58, 17, 7, 55, 8, 37, 83, 4, 27, 41, 30, 72, 15, 6, 21, 3 } } } } }, 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 -0.2", "13 0.27", "14 0.27", "15 0.3", "16 0.3", "17 0.54", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 -0.15", "23 0.1", "24 0.54", "25 0.1", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.81", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 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 { 58, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 18 19 20 21 22 23 rings", "6 25 26 27 28 29 30 rings", "6 4 5 13 14 15 16 rings", "6 7 8 9 10 11 12 rings", "7 1 6 21 23 24 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }