@MOLECULE 71587891 63 66 1 SMALL USER_CHARGES @ATOM 1 S1 6.1021 -1.6240 4.2363 S.3 1 noname 0.0070 2 F1 11.7290 -0.0416 4.4362 F 1 noname -0.2392 3 F2 13.6385 4.2701 5.2905 F 1 noname -0.2424 4 O1 8.2373 -0.2335 2.6171 O.3 1 noname -0.1953 5 O2 10.0496 0.1169 7.6644 O.3 1 noname -0.3896 6 O3 5.2651 0.8313 3.7231 O.2 1 noname -0.2554 7 O4 4.4445 -1.9437 3.9877 O.3 1 noname -0.2280 8 O5 8.7537 -1.4129 0.8730 O.2 1 noname -0.2531 9 O6 17.0507 0.9271 6.1507 O.2 1 noname -0.3030 10 C1 8.4733 0.7876 4.9430 C.3 1 noname 0.0114 11 C2 9.6111 1.7420 4.4646 C.3 1 noname -0.0261 12 C3 10.8122 1.9573 5.4544 C.3 1 noname 0.0032 13 C4 11.5268 0.5545 5.6796 C.3 1 noname 0.1521 14 C5 7.6421 0.6982 3.5729 C.3 1 noname 0.1566 15 C6 8.8199 2.9236 3.8498 C.3 1 noname -0.0435 16 C7 9.0966 -0.5232 5.5269 C.3 1 noname -0.0148 17 C8 7.7701 2.1921 2.9959 C.3 1 noname -0.0053 18 C9 10.4190 -0.3619 6.3675 C.3 1 noname 0.0902 19 C10 13.0233 0.6363 6.2961 C.3 1 noname 0.0470 20 C11 11.7902 3.0302 4.9348 C.3 1 noname -0.0114 21 C12 7.6359 1.3517 6.1600 C.3 1 noname -0.0560 22 C13 12.9649 3.2266 5.8919 C.3 1 noname 0.1230 23 C14 13.7126 1.9667 6.0327 C.2 1 noname -0.0050 24 C15 8.4852 2.4805 1.6490 C.3 1 noname -0.0592 25 C16 6.2798 0.1079 3.8458 C.2 1 noname 0.1880 26 C17 13.0193 0.4777 7.8458 C.3 1 noname -0.0490 27 C18 13.9038 -0.4787 5.7965 C.2 1 noname -0.0375 28 C19 15.0693 2.0261 5.9399 C.2 1 noname 0.0334 29 C20 15.2276 -0.3298 5.6138 C.2 1 noname 0.0176 30 C21 7.8557 -0.7015 1.3740 C.2 1 noname 0.1444 31 C22 15.8237 0.8759 5.9123 C.2 1 noname 0.0668 32 C23 6.5542 -0.5597 0.6479 C.3 1 noname 0.0309 33 C24 6.0614 0.8631 0.3195 C.3 1 noname -0.0560 34 H1 10.0942 1.2910 3.5840 H 1 noname 0.0313 35 H2 10.4328 2.3471 6.4038 H 1 noname 0.0341 36 H3 8.3200 3.4783 4.6438 H 1 noname 0.0273 37 H4 9.4408 3.6151 3.2802 H 1 noname 0.0273 38 H5 8.3490 -1.0470 6.1226 H 1 noname 0.0301 39 H6 9.3804 -1.1169 4.6579 H 1 noname 0.0301 40 H7 6.8167 2.7262 3.0115 H 1 noname 0.0335 41 H8 10.8169 -1.3651 6.5238 H 1 noname 0.0634 42 H9 11.2608 3.9748 4.8107 H 1 noname 0.0303 43 H10 12.1867 2.7008 3.9744 H 1 noname 0.0303 44 H11 6.8646 0.6322 6.4348 H 1 noname 0.0237 45 H12 7.1686 2.2939 5.8738 H 1 noname 0.0237 46 H13 8.2974 1.5177 7.0103 H 1 noname 0.0237 47 H14 12.6190 3.5667 6.8724 H 1 noname 0.0709 48 H15 8.4594 3.5511 1.4459 H 1 noname 0.0234 49 H16 7.9773 1.9460 0.8462 H 1 noname 0.0234 50 H17 9.5212 2.1469 1.7089 H 1 noname 0.0234 51 H18 14.0413 0.5383 8.2199 H 1 noname 0.0244 52 H19 12.5922 -0.4895 8.1110 H 1 noname 0.0244 53 H20 12.4217 1.2732 8.2910 H 1 noname 0.0244 54 H21 13.5139 -1.3686 5.5548 H 1 noname 0.0587 55 H22 9.3689 -0.4739 8.0491 H 1 noname 0.2105 56 H23 15.5589 2.8907 5.8680 H 1 noname 0.0664 57 H24 15.7933 -1.0710 5.2647 H 1 noname 0.0660 58 H25 5.7758 -1.0980 1.1888 H 1 noname 0.0369 59 H26 6.6693 -1.0910 -0.2969 H 1 noname 0.0369 60 H27 4.2109 -1.7517 3.0555 H 1 noname 0.2289 61 H28 5.1082 0.8053 -0.2060 H 1 noname 0.0236 62 H29 5.9329 1.4256 1.2443 H 1 noname 0.0236 63 H30 6.7946 1.3648 -0.3120 H 1 noname 0.0236 @BOND 1 1 7 1 2 1 25 1 3 13 2 1 4 22 3 1 5 14 4 1 6 4 30 1 7 18 5 1 8 5 55 1 9 6 25 2 10 7 60 1 11 8 30 2 12 9 31 2 13 10 11 1 14 10 14 1 15 10 16 1 16 10 21 1 17 11 12 1 18 11 15 1 19 11 34 1 20 12 13 1 21 12 20 1 22 12 35 1 23 13 18 1 24 13 19 1 25 14 17 1 26 14 25 1 27 15 17 1 28 15 36 1 29 15 37 1 30 16 18 1 31 16 38 1 32 16 39 1 33 17 24 1 34 17 40 1 35 18 41 1 36 19 23 1 37 19 26 1 38 19 27 1 39 20 22 1 40 20 42 1 41 20 43 1 42 21 44 1 43 21 45 1 44 21 46 1 45 22 23 1 46 22 47 1 47 23 28 2 48 24 48 1 49 24 49 1 50 24 50 1 51 26 51 1 52 26 52 1 53 26 53 1 54 27 29 2 55 27 54 1 56 28 31 1 57 28 56 1 58 29 31 1 59 29 57 1 60 30 32 1 61 32 33 1 62 32 58 1 63 32 59 1 64 33 61 1 65 33 62 1 66 33 63 1 @SUBSTRUCTURE 1 noname 1