PC-Compounds ::= { { id { id cid 46948044 }, 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, 58, 59, 60, 61, 62, 63, 64 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 13, 14, 22, 15, 16, 19, 15, 17, 16, 22, 23, 7, 8, 12, 32, 9, 33, 34, 10, 35, 36, 11, 37, 38, 11, 39, 40, 41, 42, 13, 43, 44, 45, 46, 15, 18, 17, 21, 20, 47, 20, 48, 49, 24, 50, 51, 25, 52, 53, 54, 55, 56, 57, 26, 27, 29, 58, 30, 59, 29, 30, 31, 60, 61, 62, 63, 64 }, order { 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, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -28289, 10, -4 }, { 49628, 10, -4 }, { 7745, 10, -4 }, { -5108, 10, -4 }, { 29877, 10, -4 }, { -39324, 10, -4 }, { -495, 10, -2 }, { -31014, 10, -4 }, { -42761, 10, -4 }, { -24304, 10, -4 }, { -34439, 10, -4 }, { -46358, 10, -4 }, { -36389, 10, -4 }, { -15797, 10, -4 }, { -5194, 10, -4 }, { 16245, 10, -4 }, { 812, 10, -3 }, { -13085, 10, -4 }, { 10671, 10, -4 }, { 597, 10, -4 }, { 11972, 10, -4 }, { 37398, 10, -4 }, { 38053, 10, -4 }, { 7072, 10, -4 }, { 30484, 10, -4 }, { 2104, 10, -3 }, { 33399, 10, -4 }, { 17428, 10, -4 }, { 14513, 10, -4 }, { 26872, 10, -4 }, { 10446, 10, -4 }, { -3255, 10, -3 }, { -5486, 10, -3 }, { -57021, 10, -4 }, { -37394, 10, -4 }, { -23077, 10, -4 }, { -50369, 10, -4 }, { -36315, 10, -4 }, { -16775, 10, -4 }, { -19, 10, -1 }, { -29216, 10, -4 }, { -41081, 10, -4 }, { -53135, 10, -4 }, { -52477, 10, -4 }, { -3061, 10, -3 }, { -41911, 10, -4 }, { -20963, 10, -4 }, { 20996, 10, -4 }, { 236, 10, -3 }, { 7914, 10, -4 }, { 22846, 10, -4 }, { 46242, 10, -4 }, { 31794, 10, -4 }, { 42226, 10, -4 }, { 11045, 10, -4 }, { 10346, 10, -4 }, { -3861, 10, -4 }, { 18769, 10, -4 }, { 40724, 10, -4 }, { 7178, 10, -4 }, { 29207, 10, -4 }, { 1691, 10, -4 }, { 17107, 10, -4 }, { 7137, 10, -4 } }, y { { -22888, 10, -4 }, { -2132, 10, -4 }, { -22026, 10, -4 }, { -886, 10, -3 }, { -13874, 10, -4 }, { 3835, 10, -4 }, { 13466, 10, -4 }, { 10921, 10, -4 }, { 2606, 10, -3 }, { 23519, 10, -4 }, { 33027, 10, -4 }, { -8422, 10, -4 }, { -18665, 10, -4 }, { -26274, 10, -4 }, { -1873, 10, -3 }, { -13635, 10, -4 }, { -5672, 10, -4 }, { -36048, 10, -4 }, { -32096, 10, -4 }, { -39136, 10, -4 }, { 5119, 10, -4 }, { -2329, 10, -4 }, { -2614, 10, -3 }, { 2765, 10, -4 }, { 10159, 10, -4 }, { 10107, 10, -4 }, { 2202, 10, -3 }, { 33778, 10, -4 }, { 21917, 10, -4 }, { 3383, 10, -3 }, { 46404, 10, -4 }, { 651, 10, -4 }, { 8471, 10, -4 }, { 16322, 10, -4 }, { 13596, 10, -4 }, { 4437, 10, -4 }, { 3296, 10, -3 }, { 23402, 10, -4 }, { 20723, 10, -4 }, { 28645, 10, -4 }, { 41608, 10, -4 }, { 36958, 10, -4 }, { -5521, 10, -4 }, { -13024, 10, -4 }, { -14702, 10, -4 }, { -27387, 10, -4 }, { -41987, 10, -4 }, { -33949, 10, -4 }, { -47029, 10, -4 }, { 14636, 10, -4 }, { 6153, 10, -4 }, { -23152, 10, -4 }, { -33608, 10, -4 }, { -30063, 10, -4 }, { -6623, 10, -4 }, { 10941, 10, -4 }, { 2259, 10, -4 }, { 1, 10, -1 }, { 22187, 10, -4 }, { 21742, 10, -4 }, { 43006, 10, -4 }, { 47907, 10, -4 }, { 55036, 10, -4 }, { 46154, 10, -4 } }, z { { 1212, 10, -4 }, { -1573, 10, -4 }, { -986, 10, -4 }, { 1173, 10, -3 }, { 4425, 10, -4 }, { 1225, 10, -4 }, { 7487, 10, -4 }, { -9557, 10, -4 }, { 12885, 10, -4 }, { -4129, 10, -4 }, { 2165, 10, -4 }, { -4574, 10, -4 }, { -9672, 10, -4 }, { -2819, 10, -4 }, { 2993, 10, -4 }, { 5752, 10, -4 }, { 1347, 10, -3 }, { -11704, 10, -4 }, { -10148, 10, -4 }, { -15562, 10, -4 }, { 22714, 10, -4 }, { -245, 10, -4 }, { 7719, 10, -4 }, { 37058, 10, -4 }, { -3977, 10, -4 }, { -14243, 10, -4 }, { 2758, 10, -4 }, { -11039, 10, -4 }, { -17773, 10, -4 }, { -773, 10, -4 }, { -14818, 10, -4 }, { 9257, 10, -4 }, { 15645, 10, -4 }, { 21, 10, -4 }, { -18074, 10, -4 }, { -1339, 10, -3 }, { 16706, 10, -4 }, { 21355, 10, -4 }, { 3345, 10, -4 }, { -12233, 10, -4 }, { 6542, 10, -4 }, { -5629, 10, -4 }, { -12691, 10, -4 }, { 3287, 10, -4 }, { -1811, 10, -3 }, { -13391, 10, -4 }, { -16216, 10, -4 }, { -12799, 10, -4 }, { -22768, 10, -4 }, { 19103, 10, -4 }, { 23265, 10, -4 }, { 14326, 10, -4 }, { 12671, 10, -4 }, { -1593, 10, -4 }, { 41061, 10, -4 }, { 43557, 10, -4 }, { 37461, 10, -4 }, { -19721, 10, -4 }, { 10786, 10, -4 }, { -25791, 10, -4 }, { 4562, 10, -4 }, { -8422, 10, -4 }, { -13769, 10, -4 }, { -25256, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC5ECC00000001" }, { 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 { 889412, 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 { 40711, 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 { "11513181 2 18200881776201409318", "11578080 2 17987508389858325616", "12107698 1 18186802517360698139", "12422481 6 17977361868834485370", "12788726 201 17400092262140357957", "12978246 48 18410014342766258293", "13122387 1 18049441440061668189", "13617811 41 17261295416440989311", "13761468 95 15227980734900080468", "14117953 113 17905883683027629677", "15001296 14 18190458449589729885", "15297060 5 18060143093855598801", "17921350 177 17391053864374625261", "19930381 70 14447970813618360583", "20567600 299 18340207371341460657", "20764821 26 17113819051351962477", "3388396 114 18053089920422598701", "5081480 168 17340443369992000007", "5895379 119 18340202015812362328", "6287921 2 18340770334680515061", "9981440 41 17035288623818758152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61128, 10, -2 }, { 83, 10, -1 }, { 58, 10, -1 }, { 199, 10, -2 }, { 532, 10, -2 }, { 109, 10, -2 }, { -165, 10, -2 }, { 296, 10, -2 }, { -48, 10, -2 }, { -25, 10, -2 }, { 3, 10, 0 }, { -59, 10, -2 }, { 39, 10, -2 }, { -192, 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 { 130413, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3392, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 50, 33, 80, 2, 72, 68, 110, 25, 56, 78, 85, 37, 15, 81, 101, 48, 26, 66, 40, 21, 59, 90, 65, 93, 107, 111, 14, 45, 46, 31, 20, 16, 42, 19, 75, 24, 69, 77, 32, 84, 44, 10, 70, 82, 47, 88, 36, 106, 22, 13, 6, 60, 104, 105, 76, 54, 38, 28, 53, 61, 102, 98, 4, 108, 83, 55, 92, 79, 51, 5, 11, 71, 74, 49, 58, 41, 62, 43, 29, 3, 97, 35, 89, 52, 63, 109, 95, 67, 17, 94, 18, 87, 30, 23, 12, 64, 86, 103, 73, 91, 34, 57, 27, 39, 99, 96, 100, 7, 8 } } } } }, 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 { "30", "1 -0.36", "13 0.28", "14 0.12", "15 0.14", "16 -0.09", "17 0.05", "18 -0.15", "19 -0.18", "2 -0.57", "20 -0.15", "21 0.18", "22 0.54", "23 0.3", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 0.33", "30 -0.15", "31 0.14", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "58 0.15", "59 0.15", "60 0.15", "61 0.15" } }, { 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 { 92, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "3 3 4 15 cation", "5 3 4 15 16 17 rings", "6 25 26 27 28 29 30 rings", "6 3 14 15 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 31, 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 } } }