@MOLECULE 116172 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 6.0330 -0.2357 1.0365 F 1 noname -0.1568 2 C1 5.0114 -0.5185 1.7907 C.2 1 noname 0.0676 3 C2 3.6718 -0.3971 1.3161 C.2 1 noname 0.0465 4 C3 5.1730 -0.9674 3.1393 C.2 1 noname 0.0321 5 C4 3.5100 -0.0438 -0.1122 C.2 1 noname 0.0330 6 C5 2.5428 -0.6587 2.1532 C.2 1 noname 0.0037 7 C6 4.0419 -1.2860 3.9938 C.2 1 noname -0.0001 8 O1 4.5159 0.0236 -0.8511 O.2 1 noname -0.2911 9 N1 2.1633 0.2317 -0.6759 N.3 1 noname -0.0615 10 C7 2.7258 -1.1038 3.4746 C.2 1 noname -0.0216 11 C8 4.1458 -1.7821 5.3658 C.2 1 noname 0.0476 12 C9 0.9941 -0.6819 -0.4978 C.3 1 noname 0.0355 13 C10 2.0441 1.3573 -1.6394 C.3 1 noname 0.0298 14 N2 2.9780 -2.0879 6.0583 N.2 1 noname -0.2222 15 C11 5.3749 -1.9757 6.0747 C.2 1 noname 0.0406 16 C12 -0.2035 0.2086 -0.0175 C.3 1 noname 0.0839 17 C13 0.6878 2.0940 -1.4658 C.3 1 noname 0.0607 18 C14 2.9442 -2.5398 7.3464 C.2 1 noname 0.0454 19 C15 6.5496 -1.7527 5.5900 C.1 1 noname -0.0101 20 C16 5.3340 -2.4408 7.4083 C.2 1 noname 0.0370 21 O2 0.0177 1.6473 -0.2537 O.3 1 noname -0.3720 22 C17 -0.4198 0.1103 1.5355 C.3 1 noname -0.0099 23 C18 -1.4329 -0.3754 -0.7835 C.3 1 noname -0.0099 24 N3 4.1312 -2.7023 7.9896 N.2 1 noname -0.2309 25 C19 7.5732 -1.5060 5.0271 C.1 1 noname -0.0269 26 C20 6.5717 -2.6394 8.1568 C.3 1 noname 0.0467 27 C21 -1.7661 0.7504 1.9800 C.3 1 noname -0.0020 28 C22 -2.7667 0.2513 -0.2850 C.3 1 noname -0.0020 29 C23 8.6820 -1.2255 4.3984 C.2 1 noname -0.0258 30 C24 6.6814 -4.1052 8.5813 C.3 1 noname -0.0597 31 N4 -2.8806 0.1421 1.2003 N.3 1 noname -0.3164 32 C25 9.0501 0.1350 4.1897 C.2 1 noname 0.0129 33 C26 9.5330 -2.2908 3.9803 C.2 1 noname -0.0243 34 N5 10.2638 0.3374 3.5745 N.2 1 noname -0.2633 35 C27 10.7771 -2.0437 3.3491 C.2 1 noname -0.0315 36 C28 11.1158 -0.6698 3.1602 C.2 1 noname 0.0173 37 N6 12.2771 -0.3513 2.5724 N.3 1 noname -0.1209 38 H1 6.1868 -1.0696 3.5266 H 1 noname 0.0660 39 H2 1.5289 -0.5170 1.7790 H 1 noname 0.0631 40 H3 1.8516 -1.3067 4.0933 H 1 noname 0.0629 41 H4 0.7513 -1.0729 -1.4858 H 1 noname 0.0465 42 H5 1.2538 -1.3658 0.3103 H 1 noname 0.0465 43 H6 2.8312 2.0611 -1.3689 H 1 noname 0.0459 44 H7 2.0388 0.8992 -2.6284 H 1 noname 0.0459 45 H8 0.9027 3.1504 -1.3052 H 1 noname 0.0580 46 H9 0.0374 1.7885 -2.2854 H 1 noname 0.0580 47 H10 2.0010 -2.7635 7.8448 H 1 noname 0.1061 48 H11 -0.4999 -0.9515 1.7684 H 1 noname 0.0309 49 H12 0.3654 0.7112 1.9942 H 1 noname 0.0309 50 H13 -1.3216 -0.0690 -1.8236 H 1 noname 0.0309 51 H14 -1.4794 -1.4343 -0.5292 H 1 noname 0.0309 52 H15 7.3816 -2.4382 7.4556 H 1 noname 0.0329 53 H16 6.4737 -2.0409 9.0625 H 1 noname 0.0329 54 H17 -1.9364 0.4696 3.0194 H 1 noname 0.0429 55 H18 -1.7390 1.8028 1.6972 H 1 noname 0.0429 56 H19 -2.7222 1.3188 -0.5011 H 1 noname 0.0429 57 H20 -3.5784 -0.3533 -0.6896 H 1 noname 0.0429 58 H21 6.6862 -4.1690 9.6694 H 1 noname 0.0234 59 H22 5.8306 -4.6619 8.1884 H 1 noname 0.0234 60 H23 7.6056 -4.5291 8.1884 H 1 noname 0.0234 61 H24 -3.6619 -0.3142 1.6491 H 1 noname 0.1222 62 H25 8.4316 0.9819 4.4868 H 1 noname 0.0853 63 H26 9.2240 -3.3225 4.1478 H 1 noname 0.0637 64 H27 11.4299 -2.8562 3.0301 H 1 noname 0.0656 65 H28 12.9461 -1.0749 2.3509 H 1 noname 0.1257 66 H29 12.4835 0.6122 2.3509 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 16 23 1 24 17 21 1 25 18 24 2 26 19 25 3 27 20 26 1 28 20 24 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 2 36 29 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 6 39 1 44 10 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 30 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 33 63 1 68 35 64 1 69 37 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1