PC-Compounds ::= { { id { id cid 53316249 }, 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, 65, 66, 67, 68 }, element { f, f, f, f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 39, 40, 42, 42, 43, 43, 43 }, aid2 { 28, 28, 28, 41, 41, 41, 24, 43, 24, 38, 42, 39, 42, 16, 17, 19, 14, 17, 17, 23, 47, 15, 18, 44, 16, 24, 20, 21, 25, 22, 45, 46, 48, 49, 50, 27, 28, 29, 30, 26, 51, 52, 31, 53, 33, 36, 32, 54, 34, 55, 35, 56, 32, 57, 58, 38, 59, 37, 60, 37, 61, 40, 62, 41, 39, 40, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 12, top 15, bottom 18, below 44, parity any, type tetrahedral } }, 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, 65, 66, 67, 68 }, conformers { { x { { -4697, 10, -3 }, { -38763, 10, -4 }, { -27019, 10, -4 }, { 46407, 10, -4 }, { 57404, 10, -4 }, { 5716, 10, -3 }, { -53164, 10, -4 }, { -44669, 10, -4 }, { 48405, 10, -4 }, { 38029, 10, -4 }, { -9242, 10, -4 }, { -15739, 10, -4 }, { 32, 10, -2 }, { -27364, 10, -4 }, { -30388, 10, -4 }, { -21569, 10, -4 }, { -7663, 10, -4 }, { -25965, 10, -4 }, { 1603, 10, -4 }, { -24401, 10, -4 }, { -29867, 10, -4 }, { 13982, 10, -4 }, { 5769, 10, -4 }, { -43454, 10, -4 }, { -20693, 10, -4 }, { 14121, 10, -4 }, { -28495, 10, -4 }, { -35538, 10, -4 }, { 12871, 10, -4 }, { 26579, 10, -4 }, { -19321, 10, -4 }, { -23222, 10, -4 }, { 27808, 10, -4 }, { 24355, 10, -4 }, { 38064, 10, -4 }, { 8068, 10, -4 }, { 36952, 10, -4 }, { 35052, 10, -4 }, { 29128, 10, -4 }, { 15634, 10, -4 }, { 49232, 10, -4 }, { 5022, 10, -3 }, { -66537, 10, -4 }, { -35935, 10, -4 }, { 3506, 10, -4 }, { -75, 10, -3 }, { 9241, 10, -4 }, { -18361, 10, -4 }, { -34879, 10, -4 }, { -22329, 10, -4 }, { -3418, 10, -4 }, { 11315, 10, -4 }, { -17418, 10, -4 }, { -3146, 10, -3 }, { 3267, 10, -4 }, { 27569, 10, -4 }, { -15186, 10, -4 }, { -22144, 10, -4 }, { 32623, 10, -4 }, { 23273, 10, -4 }, { 47834, 10, -4 }, { -2554, 10, -4 }, { 11003, 10, -4 }, { 54225, 10, -4 }, { 57501, 10, -4 }, { -68049, 10, -4 }, { -68594, 10, -4 }, { -73404, 10, -4 } }, y { { -20988, 10, -4 }, { -39686, 10, -4 }, { -2715, 10, -3 }, { 6974, 10, -4 }, { 6482, 10, -4 }, { 24596, 10, -4 }, { 14325, 10, -4 }, { 24916, 10, -4 }, { -18802, 10, -4 }, { -36072, 10, -4 }, { 22123, 10, -4 }, { -991, 10, -4 }, { 6342, 10, -4 }, { 154, 10, -3 }, { 16201, 10, -4 }, { 25849, 10, -4 }, { 8867, 10, -4 }, { -6283, 10, -4 }, { 3192, 10, -3 }, { 40611, 10, -4 }, { -19651, 10, -4 }, { 27351, 10, -4 }, { -6611, 10, -4 }, { 19128, 10, -4 }, { 108, 10, -4 }, { -14717, 10, -4 }, { -2663, 10, -3 }, { -26705, 10, -4 }, { 19705, 10, -4 }, { 30761, 10, -4 }, { -687, 10, -3 }, { -20239, 10, -4 }, { -12158, 10, -4 }, { 1547, 10, -3 }, { 26526, 10, -4 }, { -24794, 10, -4 }, { 18882, 10, -4 }, { -19841, 10, -4 }, { -29704, 10, -4 }, { -32429, 10, -4 }, { 14343, 10, -4 }, { -29113, 10, -4 }, { 16412, 10, -4 }, { -2225, 10, -4 }, { 33452, 10, -4 }, { 4181, 10, -3 }, { 13799, 10, -4 }, { 44826, 10, -4 }, { 42698, 10, -4 }, { 46008, 10, -4 }, { -11921, 10, -4 }, { -5535, 10, -4 }, { 10449, 10, -4 }, { -37047, 10, -4 }, { 17099, 10, -4 }, { 36717, 10, -4 }, { -1906, 10, -4 }, { -25673, 10, -4 }, { -4407, 10, -4 }, { 9562, 10, -4 }, { 29225, 10, -4 }, { -26821, 10, -4 }, { -40212, 10, -4 }, { -24531, 10, -4 }, { -3638, 10, -3 }, { 11317, 10, -4 }, { 27118, 10, -4 }, { 12156, 10, -4 } }, z { { -7353, 10, -4 }, { 115, 10, -4 }, { -13215, 10, -4 }, { 25848, 10, -4 }, { 7097, 10, -4 }, { 19021, 10, -4 }, { -4055, 10, -4 }, { 14697, 10, -4 }, { -74, 10, -2 }, { 5822, 10, -4 }, { -11352, 10, -4 }, { -13152, 10, -4 }, { -23949, 10, -4 }, { -4436, 10, -4 }, { -2091, 10, -4 }, { -551, 10, -3 }, { -15863, 10, -4 }, { 8542, 10, -4 }, { -13011, 10, -4 }, { -3892, 10, -4 }, { 932, 10, -3 }, { -5805, 10, -4 }, { -29336, 10, -4 }, { 4072, 10, -4 }, { 19763, 10, -4 }, { -19818, 10, -4 }, { 21319, 10, -4 }, { -2559, 10, -4 }, { 5809, 10, -4 }, { -10731, 10, -4 }, { 31763, 10, -4 }, { 32542, 10, -4 }, { -18696, 10, -4 }, { 12497, 10, -4 }, { -4044, 10, -4 }, { -12105, 10, -4 }, { 7569, 10, -4 }, { -9814, 10, -4 }, { -2264, 10, -4 }, { -318, 10, -3 }, { 14712, 10, -4 }, { 2519, 10, -4 }, { 605, 10, -4 }, { -10083, 10, -4 }, { -23707, 10, -4 }, { -8974, 10, -4 }, { -27203, 10, -4 }, { 4207, 10, -4 }, { -1543, 10, -4 }, { -13197, 10, -4 }, { -32129, 10, -4 }, { -38747, 10, -4 }, { 19575, 10, -4 }, { 22162, 10, -4 }, { 10106, 10, -4 }, { -19766, 10, -4 }, { 40493, 10, -4 }, { 41883, 10, -4 }, { -24562, 10, -4 }, { 21551, 10, -4 }, { -7962, 10, -4 }, { -13036, 10, -4 }, { 2777, 10, -4 }, { 11637, 10, -4 }, { -1262, 10, -4 }, { 1017, 10, -3 }, { 1554, 10, -4 }, { -6761, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8A9900000001" }, { 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 { 1156975, 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 { 50903, 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 18200051611153250713", "12107698 1 18125998274277190461", "12422481 6 18128227071105680762", "12608794 3 17912106961837825465", "14020679 6 17764880086904290856", "14295345 954 18267855262864263841", "14705955 166 18047747101486686544", "14725015 67 17901104122971366145", "15274700 34 18270974531078334315", "15361156 5 18187655712524383748", "15406563 42 18261387901315136410", "19301679 30 18118416270274116115", "19315092 285 17988083421228085403", "20764821 26 18334870414966888478", "22223350 30 17823154370748423523", "23559900 14 18115045046525351244", "3459 110 18413668011357647334", "4112364 45 17270072431766939881", "469060 322 17982998244188858366", "508706 21 18261118503744497906", "57527585 103 17386581283433583627", "6669772 16 18336818711628647821", "6679774 75 16660945287490412425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80286, 10, -2 }, { 1132, 10, -2 }, { 541, 10, -2 }, { 258, 10, -2 }, { 103, 10, -2 }, { 74, 10, -2 }, { -107, 10, -2 }, { -73, 10, -2 }, { -394, 10, -2 }, { 54, 10, -2 }, { 21, 10, -2 }, { 36, 10, -2 }, { 78, 10, -2 }, { 216, 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 { 1768584, 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 { 4328, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 165, 36, 190, 212, 51, 151, 31, 163, 24, 128, 8, 146, 173, 158, 199, 2, 129, 104, 144, 166, 10, 74, 65, 207, 89, 132, 123, 111, 96, 174, 72, 121, 122, 182, 179, 42, 185, 142, 55, 184, 64, 119, 228, 113, 48, 58, 26, 107, 150, 100, 79, 211, 101, 221, 219, 213, 131, 17, 198, 105, 62, 140, 73, 168, 56, 215, 78, 222, 66, 152, 3, 160, 216, 41, 43, 208, 112, 172, 193, 203, 189, 115, 177, 102, 84, 45, 103, 218, 83, 118, 143, 81, 97, 47, 169, 127, 93, 159, 50, 195, 155, 201, 225, 178, 91, 110, 175, 141, 116, 11, 229, 67, 124, 9, 30, 114, 71, 4, 139, 53, 171, 57, 99, 94, 98, 196, 134, 188, 157, 183, 7, 63, 34, 153, 148, 125, 154, 37, 135, 70, 95, 217, 220, 88, 204, 19, 13, 176, 149, 210, 167, 224, 38, 227, 133, 162, 5, 138, 109, 202, 35, 32, 186, 147, 76, 206, 75, 49, 136, 205, 187, 27, 106, 61, 145, 164, 6, 92, 39, 137, 33, 161, 14, 40, 52, 87, 170, 54, 59, 15, 69, 16, 44, 86, 120, 90, 209, 214, 80, 23, 117, 126, 12, 180, 82, 226, 85, 223, 130, 60, 108, 194, 197, 156, 20, 28, 191, 181, 21, 192, 68, 29, 25, 22, 200, 77, 18 } } } } }, 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 { "55", "1 -0.34", "10 -0.36", "11 -0.52", "12 -0.7", "13 -0.82", "14 0.53", "15 -0.12", "16 -0.04", "17 0.55", "18 -0.14", "19 0.51", "2 -0.34", "20 0.14", "21 -0.14", "22 -0.14", "23 0.51", "24 0.71", "25 -0.15", "26 -0.14", "27 -0.15", "28 1.16", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.14", "38 0.08", "39 0.08", "4 -0.34", "40 -0.15", "41 1.16", "42 0.56", "43 0.28", "47 0.4", "5 -0.34", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.43", "8 -0.57", "9 -0.36" } }, { 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 { 11, 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 { "10", "1 10 acceptor", "1 13 donor", "1 8 acceptor", "1 9 acceptor", "4 11 12 13 17 cation", "5 9 10 38 39 42 rings", "6 11 12 14 15 16 17 rings", "6 18 21 25 27 31 32 rings", "6 22 29 30 34 35 37 rings", "6 26 33 36 38 39 40 rings" } } }, count { heavy-atom 43, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }