@MOLECULE 127389 54 58 1 SMALL USER_CHARGES @ATOM 1 F1 10.2063 4.8983 -0.0650 F 1 noname -0.1696 2 C1 8.9200 4.4573 -0.2396 C.3 1 noname 0.4010 3 F2 8.4816 3.8587 0.9133 F 1 noname -0.1696 4 F3 8.1088 5.5212 -0.5390 F 1 noname -0.1696 5 C2 8.8788 3.4459 -1.3869 C.3 1 noname 0.0950 6 N1 7.5071 2.9756 -1.5730 N.3 1 noname -0.2948 7 C3 6.6186 4.1409 -1.9010 C.3 1 noname 0.0001 8 C4 7.5104 1.7572 -2.4503 C.3 1 noname 0.0001 9 C5 5.2931 3.7684 -2.6258 C.3 1 noname -0.0237 10 C6 6.8490 1.9332 -3.8434 C.3 1 noname -0.0237 11 C7 5.4470 2.6232 -3.6940 C.3 1 noname 0.0260 12 N2 4.3030 1.7376 -3.7188 N.3 1 noname -0.0966 13 C8 4.1745 0.5067 -3.1534 C.2 1 noname 0.1315 14 C9 3.1186 1.9902 -4.3322 C.2 1 noname 0.0662 15 O1 5.0764 -0.0660 -2.5045 O.2 1 noname -0.2509 16 N3 2.9526 -0.0192 -3.3799 N.3 1 noname -0.1028 17 C10 2.6467 3.0782 -5.0975 C.2 1 noname 0.0553 18 C11 2.2849 0.8950 -4.0856 C.2 1 noname 0.0538 19 C12 2.4784 -1.2779 -2.9571 C.3 1 noname 0.0008 20 N4 3.3902 4.1433 -5.4726 N.2 1 noname -0.2122 21 C13 1.2897 3.0335 -5.5445 C.2 1 noname 0.0314 22 C14 0.9514 0.8605 -4.5451 C.2 1 noname 0.0381 23 C15 2.9230 5.1533 -6.2740 C.2 1 noname 0.0276 24 N5 0.5217 1.9468 -5.2426 N.2 1 noname -0.2292 25 C16 0.7390 4.0817 -6.3200 C.2 1 noname 0.0061 26 C17 3.9537 5.9988 -6.7182 C.2 1 noname 0.0215 27 C18 1.5581 5.1714 -6.7003 C.2 1 noname 0.0024 28 C19 4.9480 6.5573 -5.9085 C.2 1 noname 0.0345 29 C20 4.3076 6.2203 -8.0515 C.2 1 noname -0.0506 30 N6 5.9180 6.9550 -6.7733 N.2 1 noname -0.2916 31 N7 5.5500 6.7572 -8.0088 N.3 1 noname -0.0118 32 C21 6.3350 7.0599 -9.1403 C.3 1 noname -0.0358 33 H1 9.1412 3.9762 -2.3023 H 1 noname 0.0524 34 H2 9.4556 2.5742 -1.0776 H 1 noname 0.0524 35 H3 6.3329 4.5566 -0.9347 H 1 noname 0.0431 36 H4 7.1936 4.7429 -2.6046 H 1 noname 0.0431 37 H5 8.5643 1.5532 -2.6393 H 1 noname 0.0431 38 H6 6.9014 1.0280 -1.9161 H 1 noname 0.0431 39 H7 4.6376 3.3707 -1.8510 H 1 noname 0.0296 40 H8 5.0023 4.6602 -3.1809 H 1 noname 0.0296 41 H9 7.4826 2.6233 -4.4005 H 1 noname 0.0296 42 H10 6.6674 0.9293 -4.2274 H 1 noname 0.0296 43 H11 5.3330 3.0933 -4.6708 H 1 noname 0.0477 44 H12 2.4649 -1.3139 -1.8677 H 1 noname 0.0404 45 H13 1.4690 -1.4328 -3.3383 H 1 noname 0.0404 46 H14 3.1347 -2.0603 -3.3383 H 1 noname 0.0404 47 H15 0.2764 0.0233 -4.3674 H 1 noname 0.0857 48 H16 -0.3078 4.0501 -6.6220 H 1 noname 0.0646 49 H17 1.1548 5.9900 -7.2963 H 1 noname 0.0646 50 H18 4.9638 6.6616 -4.8236 H 1 noname 0.0863 51 H19 3.7271 6.0142 -8.9507 H 1 noname 0.0816 52 H20 6.6630 6.1341 -9.6131 H 1 noname 0.0453 53 H21 5.7431 7.6397 -9.8485 H 1 noname 0.0453 54 H22 7.2056 7.6397 -8.8340 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 2 19 16 19 1 20 16 18 1 21 17 20 2 22 17 21 1 23 18 22 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 24 2 28 23 26 1 29 23 27 2 30 25 27 1 31 26 28 1 32 26 29 2 33 28 30 2 34 29 31 1 35 30 31 1 36 31 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 9 39 1 44 9 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 19 44 1 49 19 45 1 50 19 46 1 51 22 47 1 52 25 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 32 52 1 57 32 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1