PC-Compounds ::= { { id { id cid 56642999 }, 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 }, element { f, f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 28, 33, 33, 33, 14, 15, 26, 33, 23, 11, 23, 36, 11, 14, 16, 15, 13, 14, 17, 15, 18, 19, 20, 21, 34, 22, 35, 24, 37, 25, 38, 22, 39, 40, 27, 26, 41, 26, 42, 28, 29, 30, 31, 43, 32, 44, 32, 45, 46 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 20399, 10, -4 }, { 47109, 10, -4 }, { 61208, 10, -4 }, { 51867, 10, -4 }, { -22342, 10, -4 }, { -30861, 10, -4 }, { 39308, 10, -4 }, { -11595, 10, -4 }, { -5046, 10, -4 }, { -12896, 10, -4 }, { -15119, 10, -4 }, { -37992, 10, -4 }, { -40218, 10, -4 }, { -24286, 10, -4 }, { -28899, 10, -4 }, { 704, 10, -4 }, { -48856, 10, -4 }, { -53308, 10, -4 }, { 6733, 10, -4 }, { 765, 10, -3 }, { -61882, 10, -4 }, { -64106, 10, -4 }, { -3926, 10, -4 }, { 19706, 10, -4 }, { 20624, 10, -4 }, { 26651, 10, -4 }, { 7534, 10, -4 }, { 19293, 10, -4 }, { 6504, 10, -4 }, { 30024, 10, -4 }, { 17236, 10, -4 }, { 28995, 10, -4 }, { 49787, 10, -4 }, { -47387, 10, -4 }, { -55305, 10, -4 }, { 324, 10, -3 }, { 1449, 10, -4 }, { 3081, 10, -4 }, { -70295, 10, -4 }, { -74252, 10, -4 }, { 24353, 10, -4 }, { 25894, 10, -4 }, { -2592, 10, -4 }, { 39178, 10, -4 }, { 16432, 10, -4 }, { 3735, 10, -3 } }, y { { -14247, 10, -4 }, { 10084, 10, -4 }, { 24376, 10, -4 }, { 28882, 10, -4 }, { 31449, 10, -4 }, { -20583, 10, -4 }, { 29837, 10, -4 }, { -26277, 10, -4 }, { -12411, 10, -4 }, { 991, 10, -3 }, { -3181, 10, -4 }, { 14287, 10, -4 }, { 724, 10, -4 }, { 19508, 10, -4 }, { -8641, 10, -4 }, { 15085, 10, -4 }, { 23075, 10, -4 }, { -4088, 10, -4 }, { 1564, 10, -3 }, { 19483, 10, -4 }, { 18254, 10, -4 }, { 4691, 10, -4 }, { -23426, 10, -4 }, { 20596, 10, -4 }, { 24439, 10, -4 }, { 24995, 10, -4 }, { -32446, 10, -4 }, { -27324, 10, -4 }, { -4607, 10, -3 }, { -35827, 10, -4 }, { -54573, 10, -4 }, { -49452, 10, -4 }, { 23233, 10, -4 }, { 33699, 10, -4 }, { -14623, 10, -4 }, { -94, 10, -2 }, { 12249, 10, -4 }, { 1913, 10, -3 }, { 25082, 10, -4 }, { 947, 10, -4 }, { 21001, 10, -4 }, { 27895, 10, -4 }, { -50256, 10, -4 }, { -31836, 10, -4 }, { -65183, 10, -4 }, { -56072, 10, -4 } }, z { { -5984, 10, -4 }, { -3205, 10, -4 }, { 5428, 10, -4 }, { -13808, 10, -4 }, { 3177, 10, -4 }, { -5528, 10, -4 }, { 5284, 10, -4 }, { 14265, 10, -4 }, { -3211, 10, -4 }, { 59, 10, -4 }, { -2126, 10, -4 }, { -223, 10, -4 }, { -2486, 10, -4 }, { 1161, 10, -4 }, { -3534, 10, -4 }, { 1417, 10, -4 }, { 75, 10, -3 }, { -378, 10, -3 }, { 13983, 10, -4 }, { -9852, 10, -4 }, { -545, 10, -4 }, { -2804, 10, -4 }, { 51, 10, -2 }, { 15282, 10, -4 }, { -8554, 10, -4 }, { 4013, 10, -4 }, { 2243, 10, -4 }, { -3237, 10, -4 }, { 5055, 10, -4 }, { -5906, 10, -4 }, { 2384, 10, -4 }, { -3096, 10, -4 }, { -1726, 10, -4 }, { 251, 10, -3 }, { -5547, 10, -4 }, { -8259, 10, -4 }, { 22862, 10, -4 }, { -19712, 10, -4 }, { 212, 10, -4 }, { -3809, 10, -4 }, { 25096, 10, -4 }, { -17404, 10, -4 }, { 9281, 10, -4 }, { -10173, 10, -4 }, { 4561, 10, -4 }, { -5178, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "03604DB700000001" }, { 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 { 1186652, 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 { 45698, 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 { "10050765 1 18339078165454453821", "10190108 129 18051415364878217671", "10411042 1 17762335812718506279", "107951 10 18269559506007999676", "1100329 8 17692256235787889689", "11014199 57 17258501042204248582", "11045515 52 17686344161680396311", "11763715 3 17330016602225625078", "11963148 33 18197486524052666967", "12107183 9 17623015595210097873", "12156800 1 15793170101263909267", "12236239 1 17822848800995093069", "12597179 24 18261116304705093443", "12788726 201 17179122323699945048", "13140716 1 18411130372954266915", "13540713 4 18114744808065592973", "13540713 5 18130221529411616985", "1361 2 18409730634764970680", "13692114 37 18196075866652861307", "138480 1 18050567348642756582", "14028597 1 17775021076067867441", "14068700 675 17760092822172837462", "14394314 77 17617944625743285682", "14415361 192 16881312577631264546", "14725015 67 17837206348595224503", "14790565 3 18338236075920836032", "14955137 171 17549849693566643041", "15230672 131 18336267955588728348", "15297060 5 18341898557732402168", "15400415 2 18338516464445517748", "15439362 3 18337106761979268697", "15664445 248 17984712116566253295", "15927050 60 18341891939673303207", "16719943 64 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18411419509683044423", "6898599 12 17757843599329181996", "79837 15 18120937471109491842", "9981440 41 18336267967244704179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62157, 10, -2 }, { 1148, 10, -2 }, { 69, 10, -1 }, { 97, 10, -2 }, { 994, 10, -2 }, { 693, 10, -2 }, { 15, 10, -2 }, { -686, 10, -2 }, { -167, 10, -2 }, { -1218, 10, -2 }, { 37, 10, -2 }, { -5, 10, -1 }, { -32, 10, -2 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1392731, 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 { 3285, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 21, 25, 12, 29, 28, 20, 14, 24, 13, 6, 16, 22, 17, 9, 10, 7, 18, 5, 15, 27, 23, 19, 3, 8, 11, 26, 4, 2 } } } } }, 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 { "46", "1 -0.19", "10 -0.01", "11 0.12", "12 0.09", "13 0.09", "14 0.47", "15 0.47", "16 0.03", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.54", "24 -0.15", "25 -0.15", "26 0.08", "27 0.09", "28 0.19", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 1.3", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.57", "9 -0.54" } }, { 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 { 6, 10, 0 } }, { 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 { "9", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 10 11 12 13 14 15 rings", "6 12 13 17 18 21 22 rings", "6 16 19 20 24 25 26 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 33, 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 4 } } }