@MOLECULE 109374045 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1644 -3.2646 -1.7245 Cl 1 noname -0.1160 2 Cl2 2.1556 -1.2650 0.7060 Cl 1 noname -0.1209 3 O1 3.6726 -6.5491 -0.2131 O.3 1 noname -0.1959 4 O2 2.3824 -6.7326 2.1065 O.2 1 noname -0.2776 5 O3 -0.3726 -6.7780 2.1142 O.3 1 noname -0.3883 6 O4 5.6854 -7.3624 0.2326 O.2 1 noname -0.2531 7 O5 5.2832 1.7518 -5.3072 O.2 1 noname -0.3034 8 C1 2.1071 -4.6690 -0.2086 C.3 1 noname 0.0094 9 C2 2.2958 -4.4084 -1.7510 C.3 1 noname -0.0277 10 C3 2.3858 -2.8839 -2.1327 C.3 1 noname -0.0157 11 C4 2.2492 -6.2655 -0.2266 C.3 1 noname 0.1464 12 C5 3.7165 -2.2088 -1.5241 C.3 1 noname 0.0766 13 C6 1.3340 -5.3966 -2.4291 C.3 1 noname -0.0436 14 C7 3.1515 -3.7826 0.5895 C.3 1 noname -0.0260 15 C8 1.5544 -6.6949 -1.6031 C.3 1 noname -0.0062 16 C9 3.4426 -2.3090 0.0637 C.3 1 noname 0.0549 17 C10 4.1164 -0.7669 -2.2516 C.3 1 noname 0.0281 18 C11 2.1161 -2.5432 -3.6120 C.3 1 noname -0.0446 19 C12 0.7264 -4.1503 0.3786 C.3 1 noname -0.0561 20 C13 1.9458 -1.0126 -3.6687 C.3 1 noname -0.0303 21 C14 3.2402 -0.4003 -3.4357 C.2 1 noname -0.0285 22 C15 1.7164 -6.8815 1.0553 C.2 1 noname 0.1750 23 C16 2.3095 -7.6291 -2.5870 C.3 1 noname -0.0593 24 C17 3.9729 0.4394 -1.2719 C.3 1 noname -0.0505 25 C18 5.5494 -0.5667 -2.7075 C.2 1 noname -0.0386 26 C19 3.6259 0.4741 -4.3995 C.2 1 noname 0.0218 27 C20 0.4342 -7.5389 1.2273 C.3 1 noname 0.1048 28 C21 5.9188 0.1808 -3.7692 C.2 1 noname 0.0167 29 C22 4.5166 -7.6347 -0.1278 C.2 1 noname 0.1442 30 C23 4.9519 0.8482 -4.5037 C.2 1 noname 0.0642 31 C24 4.2734 -9.0404 -0.4057 C.3 1 noname 0.0334 32 C25 3.2839 -9.7225 0.5461 C.3 1 noname -0.0468 33 C26 3.1192 -11.1898 0.1448 C.3 1 noname -0.0649 34 H1 3.2373 -4.8399 -2.0918 H 1 noname 0.0313 35 H2 1.5112 -2.4550 -1.6320 H 1 noname 0.0325 36 H3 0.3079 -5.0527 -2.2985 H 1 noname 0.0273 37 H4 1.5221 -5.5232 -3.4953 H 1 noname 0.0273 38 H5 2.8666 -3.7436 1.6409 H 1 noname 0.0289 39 H6 4.1003 -4.3072 0.4769 H 1 noname 0.0289 40 H7 0.5713 -7.1642 -1.4914 H 1 noname 0.0334 41 H8 4.3192 -1.9653 0.6095 H 1 noname 0.0490 42 H9 1.1918 -3.0238 -3.9328 H 1 noname 0.0273 43 H10 2.9601 -2.8882 -4.2092 H 1 noname 0.0273 44 H11 0.6797 -4.3701 1.4452 H 1 noname 0.0237 45 H12 -0.0964 -4.6508 -0.1319 H 1 noname 0.0237 46 H13 0.6480 -3.0740 0.2256 H 1 noname 0.0237 47 H14 1.2489 -0.6956 -2.8929 H 1 noname 0.0313 48 H15 1.5720 -0.6574 -4.6290 H 1 noname 0.0313 49 H16 1.6878 -7.8126 -3.4633 H 1 noname 0.0234 50 H17 2.5295 -8.5755 -2.0929 H 1 noname 0.0234 51 H18 3.2413 -7.1550 -2.8954 H 1 noname 0.0234 52 H19 4.2437 1.3607 -1.7877 H 1 noname 0.0243 53 H20 2.9412 0.5062 -0.9265 H 1 noname 0.0243 54 H21 4.6335 0.2939 -0.4172 H 1 noname 0.0243 55 H22 6.3021 -0.9780 -2.2067 H 1 noname 0.0587 56 H23 2.9925 0.8341 -5.0919 H 1 noname 0.0663 57 H24 -0.0648 -7.6204 0.2617 H 1 noname 0.0647 58 H25 0.5893 -8.5352 1.6414 H 1 noname 0.0647 59 H26 6.8831 0.2581 -4.0217 H 1 noname 0.0660 60 H27 3.9260 -9.1530 -1.4327 H 1 noname 0.0372 61 H28 5.2029 -9.5955 -0.2788 H 1 noname 0.0372 62 H29 -1.2385 -7.2219 2.2304 H 1 noname 0.2106 63 H30 2.3186 -9.2195 0.4883 H 1 noname 0.0269 64 H31 3.6629 -9.6652 1.5664 H 1 noname 0.0269 65 H32 2.4157 -11.6748 0.8216 H 1 noname 0.0230 66 H33 2.7402 -11.2471 -0.8755 H 1 noname 0.0230 67 H34 4.0845 -11.6928 0.2027 H 1 noname 0.0230 @BOND 1 12 1 1 2 16 2 1 3 11 3 1 4 3 29 1 5 4 22 2 6 5 27 1 7 5 62 1 8 6 29 2 9 7 30 2 10 8 9 1 11 8 11 1 12 8 14 1 13 8 19 1 14 9 10 1 15 9 13 1 16 9 34 1 17 10 12 1 18 10 18 1 19 10 35 1 20 11 15 1 21 11 22 1 22 12 16 1 23 12 17 1 24 13 15 1 25 13 36 1 26 13 37 1 27 14 16 1 28 14 38 1 29 14 39 1 30 15 23 1 31 15 40 1 32 16 41 1 33 17 21 1 34 17 24 1 35 17 25 1 36 18 20 1 37 18 42 1 38 18 43 1 39 19 44 1 40 19 45 1 41 19 46 1 42 20 21 1 43 20 47 1 44 20 48 1 45 21 26 2 46 22 27 1 47 23 49 1 48 23 50 1 49 23 51 1 50 24 52 1 51 24 53 1 52 24 54 1 53 25 28 2 54 25 55 1 55 26 30 1 56 26 56 1 57 27 57 1 58 27 58 1 59 28 30 1 60 28 59 1 61 29 31 1 62 31 32 1 63 31 60 1 64 31 61 1 65 32 33 1 66 32 63 1 67 32 64 1 68 33 65 1 69 33 66 1 70 33 67 1 @SUBSTRUCTURE 1 noname 1