@MOLECULE 245524 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 1.0243 -1.0201 -6.6842 F 1 noname -0.1250 2 C1 1.9534 -1.5738 -5.9611 C.2 1 noname 0.0924 3 N1 3.1366 -1.9532 -6.5368 N.2 1 noname -0.1766 4 C2 1.7415 -1.7881 -4.5602 C.2 1 noname 0.0283 5 C3 4.1643 -2.5430 -5.8389 C.2 1 noname 0.0645 6 C4 0.4914 -1.3935 -3.9359 C.2 1 noname -0.0298 7 C5 2.8363 -2.4082 -3.8463 C.2 1 noname -0.0086 8 O1 5.2954 -2.8845 -6.4919 O.3 1 noname -0.2408 9 C6 4.0616 -2.8004 -4.4464 C.2 1 noname 0.0007 10 C7 0.3049 -1.6254 -2.5502 C.2 1 noname -0.0043 11 C8 -0.5974 -0.7684 -4.6442 C.2 1 noname -0.0208 12 C9 5.1765 -4.2119 -6.9822 C.3 1 noname 0.0563 13 C10 -0.8885 -1.2495 -1.8943 C.2 1 noname 0.0160 14 C11 -1.8176 -0.3782 -4.0348 C.2 1 noname -0.0061 15 C12 6.4584 -4.5990 -7.7223 C.3 1 noname -0.0162 16 C13 -1.9422 -0.6242 -2.6471 C.2 1 noname 0.0476 17 C14 -1.1180 -1.4131 -0.5169 C.2 1 noname 0.0301 18 C15 6.3302 -6.0292 -8.2505 C.3 1 noname -0.0002 19 N2 -3.0906 -0.2315 -2.0123 N.2 1 noname -0.2390 20 N3 -0.3910 -1.9419 0.4891 N.3 1 noname -0.1025 21 C16 -2.2929 -0.9540 0.0754 C.2 1 noname 0.0326 22 N4 7.5551 -6.3991 -8.9577 N.3 1 noname -0.3092 23 C17 -3.3171 -0.3605 -0.6773 C.2 1 noname 0.0275 24 C18 -1.0988 -1.7886 1.6470 C.2 1 noname 0.1312 25 C19 0.8943 -2.5225 0.2806 C.3 1 noname 0.0703 26 N5 -2.2626 -1.1728 1.3920 N.3 1 noname -0.1054 27 C20 7.4327 -7.7658 -9.4624 C.3 1 noname -0.0136 28 C21 7.7669 -5.4832 -10.0774 C.3 1 noname -0.0136 29 O2 -0.7185 -2.1660 2.7764 O.2 1 noname -0.2508 30 C22 0.8689 -4.0368 0.2235 C.3 1 noname 0.0655 31 C23 1.8550 -2.7141 1.4378 C.3 1 noname 0.0655 32 C24 -3.2573 -0.8252 2.3290 C.3 1 noname 0.0008 33 O3 1.6130 -4.1171 1.4333 O.3 1 noname -0.3778 34 H1 2.7301 -2.5936 -2.7774 H 1 noname 0.0632 35 H2 4.8666 -3.2663 -3.8782 H 1 noname 0.0667 36 H3 1.0979 -2.1040 -1.9756 H 1 noname 0.0636 37 H4 -0.4909 -0.5780 -5.7121 H 1 noname 0.0629 38 H5 5.0941 -4.8425 -6.0970 H 1 noname 0.0573 39 H6 4.3635 -4.1822 -7.7077 H 1 noname 0.0573 40 H7 -2.6207 0.0882 -4.6053 H 1 noname 0.0645 41 H8 6.5281 -3.9471 -8.5930 H 1 noname 0.0303 42 H9 7.2586 -4.6074 -6.9823 H 1 noname 0.0303 43 H10 6.2688 -6.6938 -7.3887 H 1 noname 0.0431 44 H11 5.5383 -6.0334 -8.9994 H 1 noname 0.0431 45 H12 -4.2536 -0.0127 -0.2413 H 1 noname 0.0857 46 H13 1.1110 -1.8261 -0.5294 H 1 noname 0.0525 47 H14 7.3706 -8.4588 -8.6234 H 1 noname 0.0394 48 H15 6.5316 -7.8493 -10.0701 H 1 noname 0.0394 49 H16 8.3045 -8.0082 -10.0701 H 1 noname 0.0394 50 H17 7.9392 -6.0566 -10.9883 H 1 noname 0.0394 51 H18 6.8853 -4.8551 -10.2048 H 1 noname 0.0394 52 H19 8.6342 -4.8551 -9.8740 H 1 noname 0.0394 53 H20 -0.1386 -4.4209 0.3830 H 1 noname 0.0584 54 H21 1.4698 -4.4106 -0.6055 H 1 noname 0.0584 55 H22 2.8829 -2.5149 1.1347 H 1 noname 0.0584 56 H23 1.4620 -2.2737 2.3542 H 1 noname 0.0584 57 H24 -2.8689 -0.9609 3.3384 H 1 noname 0.0404 58 H25 -3.5423 0.2172 2.1865 H 1 noname 0.0404 59 H26 -4.1295 -1.4631 2.1865 H 1 noname 0.0404 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 14 16 1 19 15 18 1 20 16 19 2 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 21 23 2 29 22 27 1 30 22 28 1 31 24 29 2 32 24 26 1 33 25 30 1 34 25 31 1 35 26 32 1 36 30 33 1 37 31 33 1 38 7 34 1 39 9 35 1 40 10 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 14 40 1 45 15 41 1 46 15 42 1 47 18 43 1 48 18 44 1 49 23 45 1 50 25 46 1 51 27 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1