@MOLECULE 50361651 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 10.0870 -4.5504 3.9102 F 1 noname -0.1661 2 C1 9.6358 -3.8223 2.9310 C.2 1 noname 0.0186 3 C2 8.9686 -2.6328 3.1995 C.2 1 noname -0.0084 4 C3 9.8208 -4.2339 1.6162 C.2 1 noname -0.0084 5 C4 8.4865 -1.8549 2.1533 C.2 1 noname -0.0426 6 C5 9.3387 -3.4559 0.5701 C.2 1 noname -0.0426 7 C6 8.6716 -2.2664 0.8386 C.2 1 noname -0.0561 8 C7 8.1652 -1.4493 -0.2603 C.3 1 noname 0.0295 9 C8 7.1560 -2.2633 -1.0799 C.3 1 noname 0.0333 10 C9 9.2288 -1.3371 -1.3401 C.3 1 noname 0.0037 11 N1 6.0615 -2.7744 -0.2986 N.3 1 noname -0.0948 12 C10 8.0611 -3.3308 -1.6901 C.3 1 noname 0.0117 13 N2 9.3405 -2.6613 -1.9633 N.3 1 noname -0.3144 14 C11 5.2624 -1.8577 0.2639 C.2 1 noname 0.0672 15 N3 4.6867 -0.8602 -0.4769 N.2 1 noname -0.2131 16 C12 5.2262 -1.7477 1.6661 C.2 1 noname 0.0298 17 C13 4.1381 0.2771 0.0264 C.2 1 noname 0.0676 18 N4 4.7200 -0.5910 2.1745 N.2 1 noname -0.2289 19 C14 3.4768 1.1934 -0.9169 C.2 1 noname 0.1056 20 C15 4.2187 0.4364 1.4286 C.2 1 noname 0.0292 21 O1 3.5161 0.9541 -2.1431 O.2 1 noname -0.2822 22 C16 2.7657 2.3954 -0.4268 C.2 1 noname 0.0112 23 C17 2.7827 3.6671 -0.9657 C.2 1 noname -0.0165 24 C18 1.9546 2.4870 0.7103 C.2 1 noname -0.0521 25 C19 3.3298 4.2482 -2.1336 C.2 1 noname 0.0498 26 C20 2.0289 4.4808 -0.1119 C.2 1 noname 0.0988 27 N5 1.5517 3.7564 0.9091 N.3 1 noname 0.0312 28 N6 3.0425 5.5715 -2.3548 N.2 1 noname -0.2643 29 N7 4.0902 3.5419 -2.9812 N.3 1 noname -0.1112 30 N8 1.7904 5.7948 -0.3692 N.2 1 noname -0.2518 31 C21 0.7758 4.2322 1.9860 C.3 1 noname -0.0371 32 C22 2.2893 6.3514 -1.5125 C.2 1 noname 0.0537 33 C23 1.6986 4.6689 3.1256 C.3 1 noname -0.0464 34 C24 -0.1508 3.1187 2.4782 C.3 1 noname -0.0464 35 H1 8.8235 -2.3101 4.2304 H 1 noname 0.0653 36 H2 10.3440 -5.1666 1.4057 H 1 noname 0.0653 37 H3 7.9634 -0.9221 2.3639 H 1 noname 0.0626 38 H4 9.4839 -3.7787 -0.4609 H 1 noname 0.0626 39 H5 7.8268 -0.5327 0.2228 H 1 noname 0.0382 40 H6 6.5587 -1.7063 -1.8017 H 1 noname 0.0489 41 H7 8.8571 -0.6583 -2.1076 H 1 noname 0.0434 42 H8 10.1827 -1.1376 -0.8517 H 1 noname 0.0434 43 H9 5.8591 -3.7525 -0.1487 H 1 noname 0.1300 44 H10 8.2545 -4.0874 -0.9296 H 1 noname 0.0444 45 H11 7.6422 -3.6211 -2.6536 H 1 noname 0.0444 46 H12 10.1300 -3.0328 -2.4721 H 1 noname 0.1223 47 H13 5.5784 -2.5321 2.3359 H 1 noname 0.0873 48 H14 3.8957 1.3473 1.9325 H 1 noname 0.0863 49 H15 1.6695 1.6642 1.3658 H 1 noname 0.0800 50 H16 3.7816 2.6348 -3.3006 H 1 noname 0.1258 51 H17 4.9721 3.9166 -3.3006 H 1 noname 0.1258 52 H18 0.2127 5.0731 1.5812 H 1 noname 0.0503 53 H19 2.0903 7.3969 -1.7479 H 1 noname 0.1062 54 H20 2.1023 3.7876 3.6242 H 1 noname 0.0249 55 H21 2.5171 5.2650 2.7223 H 1 noname 0.0249 56 H22 1.1338 5.2650 3.8424 H 1 noname 0.0249 57 H23 -0.1594 3.1083 3.5681 H 1 noname 0.0249 58 H24 -1.1607 3.2964 2.1086 H 1 noname 0.0249 59 H25 0.2076 2.1579 2.1086 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 8 7 1 9 9 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 22 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 27 1 34 27 31 1 35 28 32 2 36 30 32 1 37 31 33 1 38 31 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 16 47 1 52 20 48 1 53 24 49 1 54 29 50 1 55 29 51 1 56 31 52 1 57 32 53 1 58 33 54 1 59 33 55 1 60 33 56 1 61 34 57 1 62 34 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1