PC-Compounds ::= { { id { id cid 11776 }, 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 }, element { p, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19 }, aid2 { 2, 3, 4, 5, 8, 6, 9, 7, 10, 11, 20, 12, 21, 13, 22, 14, 23, 15, 24, 16, 25, 17, 26, 18, 27, 19, 28, 17, 29, 18, 30, 19, 31, 32, 33, 34 }, order { single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -685, 10, -4 }, { -17048, 10, -4 }, { 6513, 10, -4 }, { 977, 10, -3 }, { -18422, 10, -4 }, { -719, 10, -4 }, { 16926, 10, -4 }, { -28215, 10, -4 }, { 19199, 10, -4 }, { 105, 10, -2 }, { -30965, 10, -4 }, { 4792, 10, -4 }, { 24894, 10, -4 }, { -40757, 10, -4 }, { 2471, 10, -3 }, { 18467, 10, -4 }, { -42131, 10, -4 }, { 17506, 10, -4 }, { 25664, 10, -4 }, { -10102, 10, -4 }, { -10622, 10, -4 }, { 16476, 10, -4 }, { -27373, 10, -4 }, { 24983, 10, -4 }, { 4965, 10, -4 }, { -3204, 10, -3 }, { -809, 10, -4 }, { 30429, 10, -4 }, { -49453, 10, -4 }, { 34607, 10, -4 }, { 19062, 10, -4 }, { -51895, 10, -4 }, { 21796, 10, -4 }, { 31849, 10, -4 } }, y { { -201, 10, -4 }, { -2042, 10, -4 }, { 14822, 10, -4 }, { -13015, 10, -4 }, { -9469, 10, -4 }, { 21942, 10, -4 }, { -10028, 10, -4 }, { 3991, 10, -4 }, { 19049, 10, -4 }, { -25694, 10, -4 }, { -10863, 10, -4 }, { 33402, 10, -4 }, { -19822, 10, -4 }, { 2598, 10, -4 }, { 3051, 10, -3 }, { -35487, 10, -4 }, { -4829, 10, -4 }, { 37686, 10, -4 }, { -3255, 10, -3 }, { -14302, 10, -4 }, { 19113, 10, -4 }, { -496, 10, -4 }, { 983, 10, -3 }, { 1363, 10, -3 }, { -28191, 10, -4 }, { -16626, 10, -4 }, { 38994, 10, -4 }, { -17573, 10, -4 }, { 7299, 10, -4 }, { 3385, 10, -3 }, { -45402, 10, -4 }, { -5907, 10, -4 }, { 46609, 10, -4 }, { -40183, 10, -4 } }, z { { 12819, 10, -4 }, { 5062, 10, -4 }, { 5314, 10, -4 }, { 5048, 10, -4 }, { -6665, 10, -4 }, { -4205, 10, -4 }, { -6505, 10, -4 }, { 10845, 10, -4 }, { 9158, 10, -4 }, { 10728, 10, -4 }, { -1261, 10, -3 }, { -9939, 10, -4 }, { -12437, 10, -4 }, { 4901, 10, -4 }, { 3426, 10, -4 }, { 4796, 10, -4 }, { -6826, 10, -4 }, { -6123, 10, -4 }, { -6787, 10, -4 }, { -11657, 10, -4 }, { -7581, 10, -4 }, { -11642, 10, -4 }, { 19979, 10, -4 }, { 16601, 10, -4 }, { 19746, 10, -4 }, { -21753, 10, -4 }, { -17377, 10, -4 }, { -21508, 10, -4 }, { 94, 10, -2 }, { 6399, 10, -4 }, { 9188, 10, -4 }, { -11457, 10, -4 }, { -10587, 10, -4 }, { -11418, 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 "00002E0000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 668319, 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 { 15223, 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 { "11578080 2 17770197385281063016", "12054548 360 18122345670795252424", "121448 382 17481704569410661969", "12553582 1 18194685860881238667", "12643181 29 17977958101297196004", "12788726 201 17469047661482479891", "13149001 5 18121250759209722326", "133893 2 18413394254357741131", "13681431 1 18411417289116263539", "13931106 250 17404009332401387330", "14004458 79 17763748689280423670", "15490181 8 18050290571943237712", "15502722 9 18339364187967652403", "15906896 17 17181366431359111026", "16752209 62 17328013274954379939", "1813 80 18127140675516982263", "18785283 64 18190196739566835763", "20361792 2 18196928881855480835", "20567600 347 17982164823012665111", "20600515 1 17557997138409134669", "20645476 183 17688579889642349764", "21285901 2 17265534648061452989", "21421566 26 17840319825927030822", "21524375 3 17684638114776665873", "2255824 54 18412262856729618903", "22907989 373 17403471671415605694", "23419403 2 17099980267391869062", "23557571 272 17765418856476406082", "23566358 27 18339934826224205155", "23598288 3 17181664974267363418", "23598291 2 18201165364728952217", "25222932 49 14803940331990016636", "2748010 2 17979896238482461912", "298252 57 17758384554174292496", "3060560 45 18192982931996462900", "3091708 16 9215717782394714080", "352729 6 17906173210598132040", "4409770 3 17329706518539671215", "474 4 18265610060293820817", "6138700 20 18412548726254029748", "6992083 37 17770234760244461601", "7164475 11 17615695037822556942", "7364860 26 18343582966696233971", "81228 2 17907574727257057027", "90316 7 17836649621722172763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39486, 10, -2 }, { 546, 10, -2 }, { 501, 10, -2 }, { 13, 10, -1 }, { 689, 10, -2 }, { 16, 10, -1 }, { 1, 10, -2 }, { -153, 10, -2 }, { 86, 10, -2 }, { -65, 10, -1 }, { 82, 10, -2 }, { 9, 10, -2 }, { -19, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 839002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2188, 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 "2010.05.05" }, value ivec { 1, 2, 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 { "34", "1 -0.04", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.01", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.01", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.01", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "3", "6 2 5 8 11 14 17 rings", "6 3 6 9 12 15 18 rings", "6 4 7 10 13 16 19 rings" } } }, count { heavy-atom 19, 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 1 } } }