@MOLECULE 118984470 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 6.8327 5.0552 3.2529 S.2 1 noname 0.1665 2 F1 10.5400 5.3583 -2.9394 F 1 noname -0.1684 3 F2 8.3451 5.5957 -3.3119 F 1 noname -0.1684 4 F3 9.4009 3.7406 -3.9873 F 1 noname -0.1684 5 O1 4.0354 6.5992 12.0377 O.3 1 noname -0.3328 6 O2 4.5008 7.3998 9.8972 O.3 1 noname -0.2503 7 O3 5.8426 2.9149 11.3308 O.3 1 noname -0.3873 8 O4 5.3689 4.2559 14.0161 O.3 1 noname -0.3869 9 O5 4.0701 4.0965 9.3997 O.3 1 noname -0.3849 10 O6 6.2148 8.7094 12.4539 O.3 1 noname -0.2098 11 O7 7.4677 6.9302 11.8731 O.2 1 noname -0.2442 12 O8 8.2763 4.5536 3.7525 O.2 1 noname -0.2884 13 O9 7.7952 3.3585 -1.7375 O.3 1 noname -0.2664 14 N1 6.6469 5.9302 5.8395 N.3 1 noname -0.0107 15 N2 4.7502 6.1511 4.6385 N.2 1 noname -0.2020 16 N3 7.0335 1.5519 1.8652 N.2 1 noname -0.2624 17 C1 5.0088 4.0374 11.6326 C.3 1 noname 0.1139 18 C2 5.6800 4.8746 12.7621 C.3 1 noname 0.1186 19 C3 4.7888 4.8745 10.3556 C.3 1 noname 0.1338 20 C4 5.2653 6.3938 12.7740 C.3 1 noname 0.1743 21 C5 4.0318 6.2261 10.6332 C.3 1 noname 0.1928 22 C6 6.3954 7.3769 12.3349 C.2 1 noname 0.1515 23 C7 4.5287 7.2582 8.5408 C.2 1 noname 0.0171 24 C8 5.7647 6.8449 7.9572 C.2 1 noname 0.0033 25 C9 5.6979 6.4729 6.6059 C.2 1 noname -0.0341 26 C10 3.3332 7.4506 7.7749 C.2 1 noname -0.0070 27 C11 4.5092 6.6071 5.8658 C.2 1 noname 0.0094 28 C12 3.2980 7.1310 6.3932 C.2 1 noname 0.0012 29 C13 6.0367 5.7477 4.6579 C.2 1 noname -0.0047 30 C14 5.8954 3.5329 2.7700 C.3 1 noname 0.0567 31 C15 6.5839 2.8467 1.6772 C.2 1 noname 0.0077 32 C16 6.8096 3.5025 0.4359 C.2 1 noname 0.0121 33 C17 7.5305 2.7752 -0.5492 C.2 1 noname 0.0124 34 C18 6.3247 4.8568 0.1859 C.3 1 noname 0.0204 35 C19 7.9802 1.4443 -0.3115 C.2 1 noname 0.0019 36 C20 7.7195 0.8096 0.9257 C.2 1 noname -0.0040 37 C21 9.0390 4.0396 -1.6638 C.3 1 noname 0.1490 38 C22 9.3391 4.7007 -3.0106 C.3 1 noname 0.4120 39 H1 4.0415 3.6486 11.9622 H 1 noname 0.0658 40 H2 6.7606 4.7474 12.6488 H 1 noname 0.0662 41 H3 5.7788 5.0579 9.9402 H 1 noname 0.0682 42 H4 5.0533 6.6790 13.8091 H 1 noname 0.0743 43 H5 2.9782 6.0690 10.3870 H 1 noname 0.0956 44 H6 5.9502 2.3627 12.1332 H 1 noname 0.2106 45 H7 5.7818 4.7665 14.7436 H 1 noname 0.2107 46 H8 4.5848 3.2920 9.1799 H 1 noname 0.2108 47 H9 6.6364 6.8217 8.4863 H 1 noname 0.0670 48 H10 2.4981 7.8214 8.2282 H 1 noname 0.0650 49 H11 6.6572 9.3215 11.8294 H 1 noname 0.2214 50 H12 2.4650 7.2672 5.8205 H 1 noname 0.0646 51 H13 7.5623 5.7178 6.0800 H 1 noname 0.1544 52 H14 4.8914 3.8108 2.4493 H 1 noname 0.0417 53 H15 5.8291 2.8654 3.6292 H 1 noname 0.0417 54 H16 5.6411 4.8469 -0.6631 H 1 noname 0.0281 55 H17 5.8020 5.2243 1.0690 H 1 noname 0.0281 56 H18 7.1688 5.5100 -0.0349 H 1 noname 0.0281 57 H19 8.4937 0.9458 -1.0383 H 1 noname 0.0666 58 H20 8.0225 -0.1462 1.1133 H 1 noname 0.0840 59 H21 8.9898 4.8029 -0.8873 H 1 noname 0.0667 60 H22 9.8292 3.3281 -1.4243 H 1 noname 0.0667 @BOND 1 1 12 2 2 1 29 1 3 1 30 1 4 2 38 1 5 3 38 1 6 4 38 1 7 5 20 1 8 5 21 1 9 21 6 1 10 6 23 1 11 17 7 1 12 7 44 1 13 18 8 1 14 8 45 1 15 19 9 1 16 9 46 1 17 10 22 1 18 10 49 1 19 11 22 2 20 13 33 1 21 13 37 1 22 14 25 1 23 14 29 1 24 14 51 1 25 15 27 1 26 15 29 2 27 16 31 2 28 16 36 1 29 17 18 1 30 17 19 1 31 17 39 1 32 18 20 1 33 18 40 1 34 19 21 1 35 19 41 1 36 20 22 1 37 20 42 1 38 21 43 1 39 23 24 2 40 23 26 1 41 24 25 1 42 24 47 1 43 25 27 2 44 26 28 2 45 26 48 1 46 27 28 1 47 28 50 1 48 30 31 1 49 30 52 1 50 30 53 1 51 31 32 1 52 32 33 2 53 32 34 1 54 33 35 1 55 34 54 1 56 34 55 1 57 34 56 1 58 35 36 2 59 35 57 1 60 36 58 1 61 37 38 1 62 37 59 1 63 37 60 1 @SUBSTRUCTURE 1 noname 1