PC-Compounds ::= { { id { id cid 53300346 }, 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 }, element { o, o, o, n, 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, 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, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 27, 17, 28, 17, 8, 10, 11, 9, 13, 30, 9, 14, 31, 11, 12, 9, 17, 12, 15, 16, 18, 14, 19, 20, 21, 32, 25, 22, 33, 23, 34, 24, 35, 22, 36, 37, 24, 38, 39, 26, 40, 27, 41, 42, 29, 43, 44, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -15164, 10, -4 }, { -16772, 10, -4 }, { -672, 10, -4 }, { -905, 10, -3 }, { 21959, 10, -4 }, { 19372, 10, -4 }, { -25217, 10, -4 }, { -42, 10, -3 }, { 12766, 10, -4 }, { -7958, 10, -4 }, { -19495, 10, -4 }, { -18157, 10, -4 }, { 34586, 10, -4 }, { 3297, 10, -3 }, { 81, 10, -3 }, { -23763, 10, -4 }, { -5654, 10, -4 }, { -19857, 10, -4 }, { 46927, 10, -4 }, { 43676, 10, -4 }, { -1028, 10, -4 }, { -11171, 10, -4 }, { 57865, 10, -4 }, { 56263, 10, -4 }, { -36519, 10, -4 }, { -35704, 10, -4 }, { -22508, 10, -4 }, { -22983, 10, -4 }, { -35106, 10, -4 }, { 19802, 10, -4 }, { 15046, 10, -4 }, { 8618, 10, -4 }, { -27708, 10, -4 }, { 48212, 10, -4 }, { 425, 10, -2 }, { 5547, 10, -4 }, { -12355, 10, -4 }, { 67807, 10, -4 }, { 65001, 10, -4 }, { -4537, 10, -3 }, { -43728, 10, -4 }, { -17031, 10, -4 }, { -2606, 10, -3 }, { -15857, 10, -4 }, { -40115, 10, -4 }, { -32211, 10, -4 }, { -42235, 10, -4 } }, y { { -1809, 10, -3 }, { -12217, 10, -4 }, { -27327, 10, -4 }, { 6001, 10, -4 }, { -13903, 10, -4 }, { 538, 10, -3 }, { 16075, 10, -4 }, { -4772, 10, -4 }, { -4454, 10, -4 }, { 19321, 10, -4 }, { 4567, 10, -4 }, { 25397, 10, -4 }, { -9955, 10, -4 }, { 2081, 10, -4 }, { 26361, 10, -4 }, { -7797, 10, -4 }, { -1616, 10, -3 }, { 39316, 10, -4 }, { -15777, 10, -4 }, { 8467, 10, -4 }, { 40206, 10, -4 }, { 46588, 10, -4 }, { -9341, 10, -4 }, { 2612, 10, -4 }, { -11262, 10, -4 }, { -24534, 10, -4 }, { -28236, 10, -4 }, { -22258, 10, -4 }, { -16289, 10, -4 }, { -21988, 10, -4 }, { 13078, 10, -4 }, { 21494, 10, -4 }, { 44367, 10, -4 }, { -2495, 10, -3 }, { 17641, 10, -4 }, { 461, 10, -2 }, { 57362, 10, -4 }, { -13603, 10, -4 }, { 7334, 10, -4 }, { -508, 10, -3 }, { -30642, 10, -4 }, { -37253, 10, -4 }, { -30652, 10, -4 }, { -25799, 10, -4 }, { -23711, 10, -4 }, { -7759, 10, -4 }, { -12533, 10, -4 } }, z { { 16858, 10, -4 }, { -1961, 10, -3 }, { -13068, 10, -4 }, { 472, 10, -4 }, { -6868, 10, -4 }, { 4985, 10, -4 }, { 11926, 10, -4 }, { -4713, 10, -4 }, { -2352, 10, -4 }, { -2598, 10, -4 }, { 9176, 10, -4 }, { 4674, 10, -4 }, { -231, 10, -3 }, { 5094, 10, -4 }, { -1086, 10, -3 }, { 14668, 10, -4 }, { -12815, 10, -4 }, { 377, 10, -3 }, { -4, 10, -1 }, { 10896, 10, -4 }, { -11642, 10, -4 }, { -4465, 10, -4 }, { 1873, 10, -4 }, { 9214, 10, -4 }, { 18479, 10, -4 }, { 23324, 10, -4 }, { 22126, 10, -4 }, { -27703, 10, -4 }, { -34527, 10, -4 }, { -12431, 10, -4 }, { 9773, 10, -4 }, { -16588, 10, -4 }, { 9304, 10, -4 }, { -9624, 10, -4 }, { 16542, 10, -4 }, { -17985, 10, -4 }, { -5283, 10, -4 }, { 779, 10, -4 }, { 13637, 10, -4 }, { 17876, 10, -4 }, { 27198, 10, -4 }, { 24442, 10, -4 }, { -21368, 10, -4 }, { -35235, 10, -4 }, { -40804, 10, -4 }, { -40754, 10, -4 }, { -27111, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D4C7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1152155, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61221, 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 { "10319926 262 18263076614554248178", "10906281 52 18194147165019607497", "1100329 8 17184210859519589856", "11045515 52 18125414618101364885", "11297750 10 17334821528774975599", "11582403 64 17689709766968230263", "12082328 90 18188787063773581582", "12160290 23 18119786072314252024", "12403814 3 18272371987942787338", "12553582 1 18194688292132895468", "12788726 201 18118655808356055033", "13004483 165 17914303970521613454", "13140716 1 18335998522376788224", "133893 2 17619904397740099301", "13583140 156 18340772520924643450", "14856354 85 18116178656689910170", "14955137 171 17832446549847391024", "15230672 131 17321560280710616410", "15324884 4 17770255728412184327", "15775530 1 17621915013781608063", "17974551 9 17029675135743004378", "17980427 23 18200335298159535889", "20600515 1 18193026805509300785", "20642791 13 18196104244383169873", "21033648 29 17987787502814052440", "21304303 282 17535715574011804349", "23419403 2 17607518335124111919", "266924 78 17328860414488199879", "3187 122 18335148595703884552", "376196 1 17548414804384671492", "469060 322 18200020867139575063", "484985 159 17677044655636942018", "497634 4 17531261556067030750", "57527452 28 16988835082716338349" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 847, 10, -2 }, { 483, 10, -2 }, { 249, 10, -2 }, { 1539, 10, -2 }, { 636, 10, -2 }, { -144, 10, -2 }, { -478, 10, -2 }, { 251, 10, -2 }, { -461, 10, -2 }, { -57, 10, -2 }, { -404, 10, -2 }, { -261, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1257328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 16, 27, 17, 30, 22, 2, 5, 4, 14, 18, 20, 8, 12, 33, 36, 25, 34, 26, 3, 19, 13, 9, 35, 15, 24, 29, 21, 11, 10, 23, 32, 31, 7, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "41", "1 -0.28", "10 -0.15", "11 0.19", "12 0.23", "13 0.1", "14 0.1", "15 -0.15", "16 0.14", "17 0.71", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.01", "28 0.28", "3 -0.57", "30 0.4", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "5 -0.6", "6 -0.6", "7 -0.57", "8 -0.02", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 4 7 11 cation", "5 1 16 25 26 27 rings", "5 4 7 10 11 12 rings", "5 5 6 9 13 14 rings", "6 10 12 15 18 21 22 rings", "6 13 14 19 20 23 24 rings" } } }, count { heavy-atom 29, 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 3 } } }