@MOLECULE 57920094 59 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8966 10.0186 -1.7476 Cl 1 noname -0.0697 2 O1 3.0329 7.7404 -0.1326 O.3 1 noname -0.1982 3 O2 3.2887 2.2827 2.1314 O.2 1 noname -0.2682 4 O3 1.1199 5.1671 3.2826 O.2 1 noname -0.2938 5 O4 2.3391 -3.3037 0.9548 O.3 1 noname -0.3889 6 O5 1.3774 -0.7927 0.1203 O.3 1 noname -0.3935 7 N1 2.9565 4.6860 1.7153 N.3 1 noname -0.0554 8 N2 5.5693 2.2777 2.4634 N.3 1 noname -0.1033 9 N3 4.9569 -1.1229 2.2305 N.3 1 noname -0.0209 10 N4 4.5271 0.0910 2.3896 N.2 1 noname -0.2869 11 C1 4.3024 4.4711 2.3868 C.3 1 noname 0.0920 12 C2 4.5192 4.8325 3.8855 C.3 1 noname -0.0262 13 C3 5.9609 4.5110 4.2843 C.3 1 noname -0.0451 14 C4 3.0675 5.3576 0.3936 C.3 1 noname 0.0544 15 C5 4.3389 2.9350 2.3165 C.2 1 noname 0.1452 16 C6 1.9307 5.5162 2.3977 C.2 1 noname 0.0358 17 C7 6.1739 4.8662 5.7572 C.3 1 noname -0.0627 18 C8 6.9234 5.3265 3.4186 C.3 1 noname -0.0627 19 C9 2.7377 6.7212 0.6526 C.2 1 noname 0.0272 20 C10 2.0875 6.8044 1.8070 C.2 1 noname 0.0680 21 C11 5.5759 0.9235 2.3865 C.2 1 noname 0.0532 22 C12 4.1404 -2.2712 2.1774 C.3 1 noname -0.0142 23 C13 6.7354 0.1953 2.2308 C.2 1 noname 0.0229 24 C14 3.1613 -2.1472 1.0083 C.3 1 noname 0.0948 25 C15 6.2915 -1.1221 2.1245 C.2 1 noname -0.0629 26 C16 4.2392 8.2390 0.2117 C.2 1 noname 0.0332 27 C17 2.2861 -0.9078 1.2054 C.3 1 noname 0.0708 28 C18 4.7655 9.3244 -0.4791 C.2 1 noname 0.0200 29 C19 4.9551 7.6671 1.2569 C.2 1 noname -0.0157 30 C20 6.0076 9.8378 -0.1246 C.2 1 noname -0.0192 31 C21 6.1973 8.1805 1.6113 C.2 1 noname -0.0495 32 C22 6.7235 9.2658 0.9206 C.2 1 noname -0.0595 33 H1 5.1555 4.8962 1.8409 H 1 noname 0.0569 34 H2 3.8334 4.2516 4.5023 H 1 noname 0.0290 35 H3 4.3296 5.8956 4.0340 H 1 noname 0.0290 36 H4 6.1504 3.4479 4.1358 H 1 noname 0.0298 37 H5 2.3363 4.9311 -0.2932 H 1 noname 0.0508 38 H6 4.0477 5.2758 -0.0760 H 1 noname 0.0508 39 H7 7.2010 4.6372 6.0412 H 1 noname 0.0233 40 H8 7.9505 5.0974 3.7027 H 1 noname 0.0233 41 H9 6.7338 6.3895 3.5671 H 1 noname 0.0233 42 H10 6.7716 5.0734 2.3693 H 1 noname 0.0233 43 H11 5.4882 4.2852 6.3739 H 1 noname 0.0233 44 H12 5.9843 5.9293 5.9056 H 1 noname 0.0233 45 H13 1.7557 7.6482 2.2047 H 1 noname 0.0699 46 H14 6.3882 2.7751 2.6150 H 1 noname 0.1387 47 H15 3.5833 -2.3644 3.1096 H 1 noname 0.0518 48 H16 4.7640 -3.1542 2.0370 H 1 noname 0.0518 49 H17 7.6949 0.5398 2.2004 H 1 noname 0.0670 50 H18 3.7185 -2.0540 0.0761 H 1 noname 0.0641 51 H19 6.8814 -1.9431 1.9893 H 1 noname 0.0809 52 H20 1.7289 -1.0010 2.1376 H 1 noname 0.0591 53 H21 2.9173 -0.0201 1.2464 H 1 noname 0.0591 54 H22 4.5690 6.8706 1.7638 H 1 noname 0.0650 55 H23 2.8997 -4.0975 0.8285 H 1 noname 0.2106 56 H24 6.3938 10.6342 -0.6315 H 1 noname 0.0639 57 H25 6.7226 7.7608 2.3783 H 1 noname 0.0623 58 H26 7.6350 9.6426 1.1807 H 1 noname 0.0623 59 H27 0.8168 0.0011 0.2465 H 1 noname 0.2101 @BOND 1 1 28 1 2 2 19 1 3 2 26 1 4 3 15 2 5 4 16 2 6 24 5 1 7 5 55 1 8 6 27 1 9 6 59 1 10 7 11 1 11 7 14 1 12 7 16 1 13 8 15 1 14 8 21 1 15 8 46 1 16 9 10 1 17 9 22 1 18 9 25 1 19 10 21 2 20 11 12 1 21 11 15 1 22 11 33 1 23 12 13 1 24 12 34 1 25 12 35 1 26 13 17 1 27 13 18 1 28 13 36 1 29 14 19 1 30 14 37 1 31 14 38 1 32 16 20 1 33 17 39 1 34 17 43 1 35 17 44 1 36 18 40 1 37 18 41 1 38 18 42 1 39 19 20 2 40 20 45 1 41 21 23 1 42 22 24 1 43 22 47 1 44 22 48 1 45 23 25 2 46 23 49 1 47 24 27 1 48 24 50 1 49 25 51 1 50 26 28 1 51 26 29 2 52 27 52 1 53 27 53 1 54 28 30 2 55 29 31 1 56 29 54 1 57 30 32 1 58 30 56 1 59 31 32 2 60 31 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1