@MOLECULE 91810590 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7218 4.1409 0.7529 Cl 1 noname -0.0840 2 F1 -1.4443 -1.6494 5.0831 F 1 noname -0.1696 3 F2 0.4641 -0.7327 4.3552 F 1 noname -0.1696 4 F3 -0.0614 -2.8310 3.7778 F 1 noname -0.1696 5 F4 3.8858 -3.3709 0.7290 F 1 noname -0.1606 6 O1 0.7119 -5.1459 -2.7318 O.3 1 noname -0.3331 7 O2 0.4778 -3.6008 -0.9692 O.3 1 noname -0.3158 8 O3 4.5768 -3.8984 -3.5700 O.3 1 noname -0.3873 9 O4 2.4219 -2.0261 -3.2685 O.3 1 noname -0.3849 10 O5 3.4184 -6.6579 -4.1103 O.3 1 noname -0.3869 11 O6 0.6733 -6.7949 -0.2534 O.3 1 noname -0.2098 12 O7 2.7994 -6.1674 -0.1988 O.2 1 noname -0.2442 13 O8 -0.8476 -3.2651 1.2053 O.2 1 noname -0.2552 14 N1 -0.3499 -0.9857 1.6750 N.3 1 noname -0.1111 15 N2 1.7956 -1.8976 -0.1662 N.2 1 noname -0.2277 16 C1 3.2050 -4.3010 -3.5584 C.3 1 noname 0.1139 17 C2 2.4094 -3.3178 -2.6658 C.3 1 noname 0.1335 18 C3 3.1202 -5.7635 -3.0380 C.3 1 noname 0.1186 19 C4 0.9351 -3.7677 -2.3468 C.3 1 noname 0.1900 20 C5 1.7362 -6.1057 -2.3707 C.3 1 noname 0.1743 21 C6 0.4648 -2.2540 -0.3893 C.3 1 noname 0.2257 22 C7 1.7763 -6.3483 -0.8985 C.2 1 noname 0.1515 23 C8 -0.2825 -2.1734 0.8971 C.2 1 noname 0.1628 24 C9 0.4166 0.2214 1.4113 C.2 1 noname 0.0081 25 C10 1.6433 0.2743 0.6349 C.2 1 noname 0.0071 26 C11 2.4194 -0.8467 0.2309 C.2 1 noname 0.0277 27 C12 -1.2887 -1.0582 2.7929 C.3 1 noname 0.1070 28 C13 3.8633 -0.9580 0.2236 C.2 1 noname 0.0196 29 C14 -0.0251 1.4966 1.9275 C.2 1 noname -0.0155 30 C15 2.1001 1.5553 0.2426 C.2 1 noname 0.0059 31 C16 -0.5637 -1.5814 4.0345 C.3 1 noname 0.4019 32 C17 0.6877 2.7053 1.7774 C.2 1 noname -0.0117 33 C18 1.8196 2.7226 0.9604 C.2 1 noname -0.0041 34 C19 4.4987 -2.2371 0.4862 C.2 1 noname 0.0437 35 C20 4.7975 0.1158 -0.0317 C.2 1 noname -0.0226 36 C21 5.9065 -2.3932 0.5439 C.2 1 noname -0.0021 37 C22 6.2036 -0.0361 0.0574 C.2 1 noname -0.0576 38 C23 6.7613 -1.2909 0.3503 C.2 1 noname -0.0404 39 H1 2.8266 -4.2369 -4.5824 H 1 noname 0.0658 40 H2 2.9913 -3.2492 -1.7525 H 1 noname 0.0682 41 H3 3.9375 -5.9100 -2.3276 H 1 noname 0.0662 42 H4 0.2485 -3.1908 -2.9754 H 1 noname 0.0952 43 H5 1.3781 -7.0372 -2.8140 H 1 noname 0.0743 44 H6 -0.0271 -1.5690 -1.0927 H 1 noname 0.0968 45 H7 5.0929 -4.5131 -4.1322 H 1 noname 0.2106 46 H8 3.3473 -1.7159 -3.3572 H 1 noname 0.2108 47 H9 3.3666 -7.5822 -3.7887 H 1 noname 0.2107 48 H10 -2.1059 -1.7329 2.5379 H 1 noname 0.0534 49 H11 -1.6880 -0.0647 2.9970 H 1 noname 0.0534 50 H12 -0.9155 1.5777 2.4293 H 1 noname 0.0640 51 H13 2.6214 1.6749 -0.6035 H 1 noname 0.0645 52 H14 0.5257 -6.5585 0.6861 H 1 noname 0.2214 53 H15 0.3271 3.5618 2.2154 H 1 noname 0.0638 54 H16 4.5602 1.0581 -0.2919 H 1 noname 0.0630 55 H17 6.3047 -3.3141 0.7276 H 1 noname 0.0653 56 H18 6.8124 0.7685 -0.0918 H 1 noname 0.0622 57 H19 7.7726 -1.4027 0.4221 H 1 noname 0.0623 @BOND 1 1 33 1 2 2 31 1 3 3 31 1 4 4 31 1 5 5 34 1 6 6 19 1 7 6 20 1 8 19 7 1 9 7 21 1 10 16 8 1 11 8 45 1 12 17 9 1 13 9 46 1 14 18 10 1 15 10 47 1 16 11 22 1 17 11 52 1 18 12 22 2 19 13 23 2 20 14 23 1 21 14 24 1 22 14 27 1 23 15 21 1 24 15 26 2 25 16 17 1 26 16 18 1 27 16 39 1 28 17 19 1 29 17 40 1 30 18 20 1 31 18 41 1 32 19 42 1 33 20 22 1 34 20 43 1 35 21 23 1 36 21 44 1 37 24 25 2 38 24 29 1 39 25 26 1 40 25 30 1 41 26 28 1 42 27 31 1 43 27 48 1 44 27 49 1 45 28 34 1 46 28 35 2 47 29 32 2 48 29 50 1 49 30 33 2 50 30 51 1 51 32 33 1 52 32 53 1 53 34 36 2 54 35 37 1 55 35 54 1 56 36 38 1 57 36 55 1 58 37 38 2 59 37 56 1 60 38 57 1 @SUBSTRUCTURE 1 noname 1