PC-Compounds ::= { { id { id cid 60483969 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 13, 16, 25, 28, 8, 9, 10, 15, 16, 46, 18, 20, 48, 18, 22, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 15, 42, 43, 44, 45, 17, 18, 19, 21, 47, 23, 24, 22, 49, 50, 26, 51, 27, 52, 26, 27, 53, 54, 29, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 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 }, conformers { { x { { -5363, 10, -3 }, { 41949, 10, -4 }, { -31011, 10, -4 }, { -25784, 10, -4 }, { 25891, 10, -4 }, { 17686, 10, -4 }, { 34094, 10, -4 }, { -14441, 10, -4 }, { -33225, 10, -4 }, { -34742, 10, -4 }, { -2634, 10, -4 }, { -45073, 10, -4 }, { -46561, 10, -4 }, { 9484, 10, -4 }, { 20968, 10, -4 }, { 36139, 10, -4 }, { 39898, 10, -4 }, { 30959, 10, -4 }, { 52892, 10, -4 }, { 5385, 10, -4 }, { 56497, 10, -4 }, { 46815, 10, -4 }, { -4925, 10, -4 }, { 3464, 10, -4 }, { -19075, 10, -4 }, { -17155, 10, -4 }, { -8766, 10, -4 }, { -34993, 10, -4 }, { -50105, 10, -4 }, { -17327, 10, -4 }, { -10843, 10, -4 }, { -36909, 10, -4 }, { -26912, 10, -4 }, { -29412, 10, -4 }, { -38428, 10, -4 }, { 235, 10, -4 }, { -5613, 10, -4 }, { -5097, 10, -3 }, { -41793, 10, -4 }, { -43396, 10, -4 }, { -53549, 10, -4 }, { 6476, 10, -4 }, { 1291, 10, -3 }, { 29176, 10, -4 }, { 17702, 10, -4 }, { 21596, 10, -4 }, { 60287, 10, -4 }, { 17245, 10, -4 }, { 66565, 10, -4 }, { 49117, 10, -4 }, { -3565, 10, -4 }, { 11315, 10, -4 }, { -25127, 10, -4 }, { -9759, 10, -4 }, { -3131, 10, -3 }, { -31191, 10, -4 }, { -53924, 10, -4 }, { -54492, 10, -4 }, { -53523, 10, -4 } }, y { { -15411, 10, -4 }, { -23651, 10, -4 }, { 31239, 10, -4 }, { -2072, 10, -3 }, { -18658, 10, -4 }, { 4917, 10, -4 }, { 2186, 10, -3 }, { -29703, 10, -4 }, { -24395, 10, -4 }, { -20885, 10, -4 }, { -26175, 10, -4 }, { -1496, 10, -3 }, { -11541, 10, -4 }, { -35341, 10, -4 }, { -32049, 10, -4 }, { -1551, 10, -3 }, { -1161, 10, -4 }, { 8732, 10, -4 }, { 2661, 10, -4 }, { 11577, 10, -4 }, { 16072, 10, -4 }, { 25196, 10, -4 }, { 8773, 10, -4 }, { 20993, 10, -4 }, { 24794, 10, -4 }, { 1538, 10, -3 }, { 276, 10, -2 }, { 35299, 10, -4 }, { 35069, 10, -4 }, { -40214, 10, -4 }, { -28756, 10, -4 }, { -3471, 10, -3 }, { -237, 10, -2 }, { -17547, 10, -4 }, { -31067, 10, -4 }, { -15775, 10, -4 }, { -26877, 10, -4 }, { -18044, 10, -4 }, { -4632, 10, -4 }, { -1093, 10, -4 }, { -12128, 10, -4 }, { -45768, 10, -4 }, { -3448, 10, -3 }, { -39129, 10, -4 }, { -32998, 10, -4 }, { -11246, 10, -4 }, { -4703, 10, -4 }, { -3544, 10, -4 }, { 19283, 10, -4 }, { 35775, 10, -4 }, { 1454, 10, -4 }, { 23292, 10, -4 }, { 13185, 10, -4 }, { 35038, 10, -4 }, { 45441, 10, -4 }, { 28505, 10, -4 }, { 25002, 10, -4 }, { 41691, 10, -4 }, { 38236, 10, -4 } }, z { { 11, 10, -4 }, { 5849, 10, -4 }, { 1946, 10, -4 }, { 2574, 10, -4 }, { -1013, 10, -3 }, { 6498, 10, -4 }, { 4101, 10, -4 }, { 4624, 10, -4 }, { -9553, 10, -4 }, { 14221, 10, -4 }, { -4449, 10, -4 }, { -11414, 10, -4 }, { 11802, 10, -4 }, { -2363, 10, -4 }, { -1186, 10, -3 }, { -128, 10, -3 }, { -463, 10, -4 }, { 3301, 10, -4 }, { -361, 10, -3 }, { 5356, 10, -4 }, { -2906, 10, -4 }, { 968, 10, -4 }, { 14323, 10, -4 }, { -4755, 10, -4 }, { 3065, 10, -4 }, { 13179, 10, -4 }, { -5902, 10, -4 }, { -11141, 10, -4 }, { -11991, 10, -4 }, { 3324, 10, -4 }, { 14958, 10, -4 }, { -8794, 10, -4 }, { -18465, 10, -4 }, { 23198, 10, -4 }, { 16027, 10, -4 }, { -271, 10, -3 }, { -14973, 10, -4 }, { -20106, 10, -4 }, { -13125, 10, -4 }, { 10861, 10, -4 }, { 20207, 10, -4 }, { -3923, 10, -4 }, { 8021, 10, -4 }, { -10276, 10, -4 }, { -2227, 10, -3 }, { -15594, 10, -4 }, { -6643, 10, -4 }, { 12117, 10, -4 }, { -5318, 10, -4 }, { 1672, 10, -4 }, { 22245, 10, -4 }, { -11909, 10, -4 }, { 20225, 10, -4 }, { -13752, 10, -4 }, { -13034, 10, -4 }, { -18874, 10, -4 }, { -9986, 10, -4 }, { -4454, 10, -4 }, { -21885, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039AE98100000002" }, { 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 { 795363, 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 { 55823, 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 { "10688039 33 18261681466857049443", "1100329 8 17834113039601542266", "11513181 2 17560538221540526015", "12422481 6 18053133690771266475", "12788726 201 18262509398637894737", "13402501 40 18339926042388272327", "14681490 219 18341036519869291991", "14790565 3 17546170061708701220", "14840074 17 18199481028410162150", "15219462 58 17313965012707905963", "15484559 13 16970260740229518453", "19930381 70 17185595711145853749", "20609170 92 18411991247993998732", "20775438 99 17838589203452515495", "22113638 7 17909549802370487398", "22393880 68 18340497668892582508", "23559900 14 18268988679469964928", "27425 322 17313395482421825229", "3027735 51 18413672417893677899", "338550 245 18335711502913315845", "350125 39 18342462590866439816", "5047190 48 17548405359820419624", "6036956 94 18118129301274760404" } }, { 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 }, { 1162, 10, -2 }, { 554, 10, -2 }, { 121, 10, -2 }, { 31, 10, -1 }, { 26, 10, -2 }, { 8, 10, -2 }, { 257, 10, -2 }, { -134, 10, -2 }, { -391, 10, -2 }, { -144, 10, -2 }, { -11, 10, -1 }, { -5, 10, -2 }, { 161, 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 { 1160674, 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 { 3167, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 60, 89, 17, 68, 12, 152, 7, 95, 115, 138, 78, 41, 1, 162, 51, 110, 48, 28, 20, 184, 176, 146, 52, 182, 142, 150, 130, 6, 141, 57, 94, 34, 106, 185, 42, 65, 21, 156, 157, 32, 153, 124, 24, 102, 125, 82, 164, 47, 101, 70, 173, 84, 23, 3, 147, 26, 171, 114, 66, 155, 136, 76, 5, 13, 149, 178, 131, 56, 10, 134, 100, 170, 189, 39, 188, 15, 179, 72, 46, 160, 19, 133, 59, 121, 14, 194, 166, 40, 140, 122, 175, 67, 159, 112, 35, 137, 98, 11, 29, 38, 8, 4, 43, 139, 161, 180, 118, 22, 174, 37, 107, 113, 105, 109, 33, 144, 172, 92, 83, 88, 116, 54, 79, 111, 18, 44, 27, 64, 86, 50, 55, 91, 16, 87, 62, 75, 31, 71, 127, 163, 36, 103, 165, 169, 183, 117, 145, 53, 135, 154, 168, 128, 63, 85, 80, 192, 148, 167, 151, 9, 81, 69, 99, 108, 190, 119, 193, 77, 45, 186, 177, 49, 126, 30, 74, 181, 129, 191, 73, 97, 123, 143, 158, 187, 96, 90, 132, 61, 104, 25, 93, 120, 58 } } } } }, 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 { "35", "1 -0.56", "10 0.27", "12 0.28", "13 0.28", "15 0.3", "16 0.54", "17 0.09", "18 0.41", "19 -0.15", "2 -0.57", "20 0.1", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.36", "4 -0.81", "46 0.37", "47 0.15", "48 0.4", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.6", "7 -0.62", "8 0.27", "9 0.27" } }, { 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 { 122, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 1 4 9 10 12 13 rings", "6 20 23 24 25 26 27 rings", "6 7 17 18 19 21 22 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 7 } } }