@MOLECULE 57896520 75 78 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8643 -0.8008 -2.2048 Cl 1 noname -0.1151 2 O1 -0.7866 -4.1803 -3.9872 O.3 1 noname -0.1960 3 O2 0.8591 -3.2613 0.8504 O.3 1 noname -0.3911 4 O3 -1.5451 -6.2635 -2.5110 O.2 1 noname -0.2773 5 O4 -4.3710 -6.6096 -1.9355 O.3 1 noname -0.2014 6 O5 3.8225 3.4709 1.1683 O.2 1 noname -0.3012 7 O6 0.1184 -4.8814 -5.8952 O.2 1 noname -0.2532 8 O7 -6.4058 -7.2055 -1.1704 O.2 1 noname -0.2538 9 C1 -1.0181 -3.2845 -1.6233 C.3 1 noname 0.0104 10 C2 -1.0487 -1.7602 -1.9236 C.3 1 noname -0.0276 11 C3 -0.4410 -0.8653 -0.7880 C.3 1 noname -0.0149 12 C4 1.1133 -1.1444 -0.6117 C.3 1 noname 0.0826 13 C5 -1.7373 -3.8960 -2.9158 C.3 1 noname 0.1465 14 C6 0.5030 -3.6467 -1.4393 C.3 1 noname -0.0163 15 C7 -2.4743 -1.5155 -2.4161 C.3 1 noname -0.0436 16 C8 -2.6574 -2.6806 -3.4222 C.3 1 noname -0.0062 17 C9 1.2858 -2.7299 -0.4007 C.3 1 noname 0.0750 18 C10 1.8025 -0.1517 0.4941 C.3 1 noname 0.0113 19 C11 -0.7481 0.6410 -0.9698 C.3 1 noname -0.0446 20 C12 -1.8173 -3.6528 -0.2866 C.3 1 noname -0.0560 21 C13 1.1822 1.2343 0.4559 C.2 1 noname -0.0330 22 C14 -0.2735 1.4062 0.2713 C.3 1 noname -0.0306 23 C15 3.4058 -0.0899 0.3521 C.3 1 noname -0.0350 24 C16 -2.2969 -5.2628 -2.6104 C.2 1 noname 0.1757 25 C17 -4.1855 -2.7477 -3.7007 C.3 1 noname -0.0593 26 C18 1.6055 -0.6094 1.9929 C.3 1 noname -0.0540 27 C19 4.0999 1.1624 0.9372 C.3 1 noname 0.0110 28 C20 1.9049 2.3515 0.6931 C.2 1 noname 0.0232 29 C21 -3.7225 -5.4075 -2.3419 C.3 1 noname 0.1179 30 C22 3.2680 2.3737 0.9268 C.2 1 noname 0.0937 31 C23 -0.9359 -4.6058 -5.2983 C.2 1 noname 0.1441 32 C24 -2.1597 -4.6157 -6.1320 C.3 1 noname 0.0309 33 C25 -3.2436 -5.6552 -5.8072 C.3 1 noname -0.0560 34 C26 -5.7321 -6.7158 -2.1006 C.2 1 noname 0.1420 35 C27 -6.4468 -6.3850 -3.3559 C.3 1 noname 0.0308 36 C28 -6.4797 -7.5895 -4.3048 C.3 1 noname -0.0560 37 H1 -0.4614 -1.5666 -2.8292 H 1 noname 0.0313 38 H2 -0.9355 -1.1163 0.1500 H 1 noname 0.0325 39 H3 0.5808 -4.6836 -1.1230 H 1 noname 0.0300 40 H4 1.0256 -3.5866 -2.3912 H 1 noname 0.0300 41 H5 -3.1881 -1.5448 -1.5884 H 1 noname 0.0273 42 H6 -2.5753 -0.5579 -2.9272 H 1 noname 0.0273 43 H7 -2.2243 -2.3274 -4.3711 H 1 noname 0.0334 44 H8 2.3525 -2.9732 -0.4832 H 1 noname 0.0619 45 H9 -1.8223 0.8032 -1.0643 H 1 noname 0.0273 46 H10 -0.2748 1.0359 -1.8724 H 1 noname 0.0273 47 H11 -1.7478 -4.7147 -0.0628 H 1 noname 0.0237 48 H12 -2.8692 -3.3835 -0.3290 H 1 noname 0.0237 49 H13 -1.4818 -3.1624 0.6103 H 1 noname 0.0237 50 H14 -0.7905 1.0401 1.1656 H 1 noname 0.0313 51 H15 -0.5955 2.4442 0.1388 H 1 noname 0.0313 52 H16 3.7669 -0.1113 -0.6697 H 1 noname 0.0280 53 H17 3.8812 -0.9561 0.8225 H 1 noname 0.0280 54 H18 -4.5263 -1.7795 -4.0683 H 1 noname 0.0234 55 H19 -4.7462 -2.9596 -2.7888 H 1 noname 0.0234 56 H20 -4.4382 -3.4758 -4.4608 H 1 noname 0.0234 57 H21 1.9849 0.1494 2.6979 H 1 noname 0.0240 58 H22 0.5591 -0.8047 2.2275 H 1 noname 0.0240 59 H23 2.1565 -1.5479 2.2053 H 1 noname 0.0240 60 H24 1.4248 -2.9440 1.5576 H 1 noname 0.2105 61 H25 4.4260 0.9544 1.9563 H 1 noname 0.0350 62 H26 5.0445 1.3612 0.4308 H 1 noname 0.0350 63 H27 1.4456 3.2285 0.7321 H 1 noname 0.0659 64 H28 -4.2927 -4.9406 -3.1451 H 1 noname 0.0657 65 H29 -3.9325 -4.6763 -1.5613 H 1 noname 0.0657 66 H30 -2.6022 -3.6196 -6.1396 H 1 noname 0.0369 67 H31 -1.8382 -4.8668 -7.1428 H 1 noname 0.0369 68 H32 -4.0768 -5.5402 -6.5004 H 1 noname 0.0236 69 H33 -3.5965 -5.5054 -4.7868 H 1 noname 0.0236 70 H34 -2.8263 -6.6576 -5.9037 H 1 noname 0.0236 71 H35 -7.4664 -6.0777 -3.1234 H 1 noname 0.0369 72 H36 -5.8912 -5.6128 -3.8879 H 1 noname 0.0369 73 H37 -7.0100 -7.3185 -5.2177 H 1 noname 0.0236 74 H38 -6.9923 -8.4203 -3.8198 H 1 noname 0.0236 75 H39 -5.4601 -7.8858 -4.5513 H 1 noname 0.0236 @BOND 1 12 1 1 2 13 2 1 3 2 31 1 4 17 3 1 5 3 60 1 6 4 24 2 7 5 29 1 8 5 34 1 9 6 30 2 10 7 31 2 11 8 34 2 12 9 10 1 13 9 13 1 14 9 14 1 15 9 20 1 16 10 11 1 17 10 15 1 18 10 37 1 19 11 12 1 20 11 19 1 21 11 38 1 22 12 17 1 23 12 18 1 24 13 16 1 25 13 24 1 26 14 17 1 27 14 39 1 28 14 40 1 29 15 16 1 30 15 41 1 31 15 42 1 32 16 25 1 33 16 43 1 34 17 44 1 35 18 21 1 36 18 23 1 37 18 26 1 38 19 22 1 39 19 45 1 40 19 46 1 41 20 47 1 42 20 48 1 43 20 49 1 44 21 22 1 45 21 28 2 46 22 50 1 47 22 51 1 48 23 27 1 49 23 52 1 50 23 53 1 51 24 29 1 52 25 54 1 53 25 55 1 54 25 56 1 55 26 57 1 56 26 58 1 57 26 59 1 58 27 30 1 59 27 61 1 60 27 62 1 61 28 30 1 62 28 63 1 63 29 64 1 64 29 65 1 65 31 32 1 66 32 33 1 67 32 66 1 68 32 67 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 35 1 73 35 36 1 74 35 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @SUBSTRUCTURE 1 noname 1