@MOLECULE 101036264 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 -2.6120 -5.7232 0.7498 S.3 1 noname -0.1274 2 F1 -0.0931 -0.3897 -0.2450 F 1 noname -0.2395 3 F2 1.8945 1.5091 3.3339 F 1 noname -0.2424 4 O1 -2.9453 -3.1148 0.4385 O.3 1 noname -0.3321 5 O2 -3.4715 -2.6561 2.6566 O.3 1 noname -0.3453 6 O3 2.1229 -3.1986 -0.9625 O.3 1 noname -0.3896 7 O4 3.5838 4.0162 -0.4627 O.2 1 noname -0.3008 8 C1 -0.5577 -3.6911 0.9373 C.3 1 noname 0.0146 9 C2 -0.4357 -2.3857 1.7839 C.3 1 noname -0.0235 10 C3 0.9100 -1.6091 1.6092 C.3 1 noname 0.0030 11 C4 1.0432 -1.1286 0.0840 C.3 1 noname 0.1487 12 C5 -2.0949 -4.0008 1.1992 C.3 1 noname 0.1482 13 C6 -0.2136 -3.4124 -0.5665 C.3 1 noname -0.0144 14 C7 -1.0760 -2.7910 3.1503 C.3 1 noname -0.0190 15 C8 -2.3513 -3.5416 2.6738 C.3 1 noname 0.1001 16 C9 0.9363 -2.4105 -0.8748 C.3 1 noname 0.0899 17 C10 2.2457 -0.0828 -0.1169 C.3 1 noname 0.0291 18 C11 0.9062 -0.4150 2.5907 C.3 1 noname -0.0114 19 C12 0.4433 -4.8377 1.3557 C.3 1 noname -0.0556 20 C13 2.3338 0.9107 1.0117 C.2 1 noname -0.0096 21 C14 2.0968 0.5184 2.3914 C.3 1 noname 0.1227 22 C15 2.1598 0.6256 -1.5328 C.3 1 noname -0.0336 23 C16 -3.8051 -2.3768 1.3030 C.3 1 noname 0.1599 24 C17 3.6327 -0.7960 -0.1278 C.3 1 noname -0.0526 25 C18 2.8531 2.0125 -1.6915 C.3 1 noname 0.0111 26 C19 2.8119 2.1664 0.8408 C.2 1 noname 0.0347 27 C20 -5.2752 -2.6930 1.0461 C.3 1 noname -0.0018 28 C21 3.1293 2.8525 -0.4203 C.2 1 noname 0.0965 29 C22 -4.3673 -5.9952 1.1563 C.3 1 noname -0.0154 30 C23 -5.6282 -2.3376 -0.3995 C.3 1 noname -0.0513 31 C24 -7.1027 -2.6547 -0.6571 C.3 1 noname -0.0652 32 H1 -1.1588 -1.6441 1.4295 H 1 noname 0.0314 33 H2 1.7605 -2.2539 1.8577 H 1 noname 0.0341 34 H3 -1.1158 -3.1036 -1.0945 H 1 noname 0.0301 35 H4 0.0299 -4.3635 -1.0400 H 1 noname 0.0301 36 H5 -1.3655 -1.8932 3.6964 H 1 noname 0.0297 37 H6 -0.4166 -3.4722 3.6881 H 1 noname 0.0297 38 H7 -2.5506 -4.3696 3.3554 H 1 noname 0.0644 39 H8 0.7254 -2.0816 -1.8974 H 1 noname 0.0634 40 H9 -0.0201 0.1477 2.4748 H 1 noname 0.0303 41 H10 0.8821 -0.7761 3.6189 H 1 noname 0.0303 42 H11 0.2889 -5.7063 0.7155 H 1 noname 0.0237 43 H12 0.2640 -5.1154 2.3944 H 1 noname 0.0237 44 H13 1.4682 -4.4832 1.2460 H 1 noname 0.0237 45 H14 2.9916 -0.0229 2.6832 H 1 noname 0.0709 46 H15 1.1161 0.7043 -1.8370 H 1 noname 0.0281 47 H16 2.5796 -0.0510 -2.2771 H 1 noname 0.0281 48 H17 -3.6890 -1.3146 1.1133 H 1 noname 0.0922 49 H18 4.4208 -0.0558 -0.2657 H 1 noname 0.0240 50 H19 3.6643 -1.5168 -0.9448 H 1 noname 0.0240 51 H20 3.7825 -1.3138 0.8196 H 1 noname 0.0240 52 H21 1.9685 -3.9557 -1.5653 H 1 noname 0.2105 53 H22 2.2999 2.6149 -2.4120 H 1 noname 0.0350 54 H23 3.8326 1.8699 -2.1479 H 1 noname 0.0350 55 H24 2.9671 2.6872 1.6683 H 1 noname 0.0660 56 H25 -5.8964 -2.1097 1.7258 H 1 noname 0.0318 57 H26 -5.4528 -3.7554 1.2128 H 1 noname 0.0318 58 H27 -4.6498 -7.0122 0.8845 H 1 noname 0.0344 59 H28 -4.9826 -5.2866 0.6019 H 1 noname 0.0344 60 H29 -4.5193 -5.8494 2.2258 H 1 noname 0.0344 61 H30 -5.4506 -1.2751 -0.5662 H 1 noname 0.0265 62 H31 -5.0070 -2.9209 -1.0792 H 1 noname 0.0265 63 H32 -7.3542 -2.4015 -1.6870 H 1 noname 0.0230 64 H33 -7.7239 -2.0714 0.0226 H 1 noname 0.0230 65 H34 -7.2803 -3.7171 -0.4904 H 1 noname 0.0230 @BOND 1 12 1 1 2 1 29 1 3 11 2 1 4 21 3 1 5 4 12 1 6 4 23 1 7 5 15 1 8 5 23 1 9 16 6 1 10 6 52 1 11 7 28 2 12 8 9 1 13 8 12 1 14 8 13 1 15 8 19 1 16 9 10 1 17 9 14 1 18 9 32 1 19 10 11 1 20 10 18 1 21 10 33 1 22 11 16 1 23 11 17 1 24 12 15 1 25 13 16 1 26 13 34 1 27 13 35 1 28 14 15 1 29 14 36 1 30 14 37 1 31 15 38 1 32 16 39 1 33 17 20 1 34 17 22 1 35 17 24 1 36 18 21 1 37 18 40 1 38 18 41 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 21 1 43 20 26 2 44 21 45 1 45 22 25 1 46 22 46 1 47 22 47 1 48 23 27 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 53 25 28 1 54 25 53 1 55 25 54 1 56 26 28 1 57 26 55 1 58 27 30 1 59 27 56 1 60 27 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 31 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 31 65 1 @SUBSTRUCTURE 1 noname 1