@MOLECULE 127440 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 4.3855 3.5525 -0.8884 O.2 1 noname -0.2509 2 C1 3.8788 3.9692 -1.9524 C.2 1 noname 0.1315 3 N1 4.5235 4.0247 -3.1501 N.3 1 noname -0.0966 4 N2 2.6183 4.4264 -2.0754 N.3 1 noname -0.1028 5 C2 3.6576 4.5422 -4.0502 C.2 1 noname 0.0661 6 C3 5.8537 3.5714 -3.4748 C.3 1 noname 0.0261 7 C4 2.4786 4.8189 -3.3459 C.2 1 noname 0.0538 8 C5 1.6383 4.4806 -1.0631 C.3 1 noname 0.0008 9 C6 3.7449 4.7869 -5.4361 C.2 1 noname 0.0541 10 C7 6.8999 4.7397 -3.5782 C.3 1 noname -0.0232 11 C8 6.3110 2.2526 -2.7656 C.3 1 noname -0.0232 12 C9 1.3811 5.4502 -3.9583 C.2 1 noname 0.0380 13 N3 4.7792 4.3984 -6.2361 N.2 1 noname -0.2180 14 C10 2.6256 5.4451 -6.0382 C.2 1 noname 0.0266 15 C11 8.3005 4.4204 -2.9743 C.3 1 noname 0.0074 16 C12 7.1587 2.5968 -1.5058 C.3 1 noname 0.0074 17 N4 1.5222 5.7580 -5.2858 N.2 1 noname -0.2298 18 C13 4.7757 4.6190 -7.5875 C.2 1 noname 0.0258 19 C14 2.6252 5.7191 -7.4162 C.2 1 noname 0.0047 20 N5 8.2934 3.5374 -1.7629 N.3 1 noname -0.0608 21 C15 5.8631 4.1536 -8.3521 C.2 1 noname -0.0312 22 C16 3.7045 5.3092 -8.2026 C.2 1 noname -0.0029 23 C17 9.3165 3.5912 -0.8993 C.2 1 noname 0.0563 24 C18 7.1688 4.0704 -7.7534 C.2 1 noname 0.0183 25 C19 5.6870 3.7542 -9.7283 C.2 1 noname -0.0189 26 O2 9.3188 2.8584 0.1134 O.2 1 noname -0.2853 27 C20 10.4287 4.5057 -1.1412 C.3 1 noname 0.1247 28 N6 8.1966 3.6126 -8.5464 N.2 1 noname -0.2592 29 C21 6.7680 3.2938 -10.5243 C.2 1 noname -0.0270 30 O3 10.5357 5.4177 -0.0580 O.3 1 noname -0.3840 31 C22 10.1797 5.2799 -2.4371 C.3 1 noname -0.0303 32 C23 8.0278 3.2381 -9.8708 C.2 1 noname 0.0324 33 N7 9.0932 2.8074 -10.5600 N.3 1 noname -0.1027 34 C24 9.6286 1.6643 -9.9318 C.3 1 noname -0.0073 35 C25 10.0701 3.8235 -10.5986 C.3 1 noname -0.0073 36 H1 5.6635 3.2393 -4.4954 H 1 noname 0.0477 37 H2 1.3582 3.4677 -0.7739 H 1 noname 0.0404 38 H3 2.0388 5.0080 -0.1974 H 1 noname 0.0404 39 H4 0.7601 5.0080 -1.4356 H 1 noname 0.0404 40 H5 7.0709 4.8910 -4.6441 H 1 noname 0.0296 41 H6 6.4995 5.5508 -2.9700 H 1 noname 0.0296 42 H7 5.4080 1.7579 -2.4078 H 1 noname 0.0296 43 H8 6.9769 1.7373 -3.4578 H 1 noname 0.0296 44 H9 0.4604 5.6906 -3.4266 H 1 noname 0.0857 45 H10 8.8357 3.8473 -3.7314 H 1 noname 0.0436 46 H11 8.7046 5.3696 -2.6224 H 1 noname 0.0436 47 H12 6.4976 3.1335 -0.8253 H 1 noname 0.0436 48 H13 7.6308 1.6675 -1.1872 H 1 noname 0.0436 49 H14 1.7895 6.2485 -7.8739 H 1 noname 0.0646 50 H15 3.7107 5.5228 -9.2714 H 1 noname 0.0646 51 H16 7.3753 4.3484 -6.7198 H 1 noname 0.0847 52 H17 4.6983 3.8020 -10.1846 H 1 noname 0.0631 53 H18 11.3568 3.9345 -1.1626 H 1 noname 0.0695 54 H19 6.6395 3.0028 -11.5668 H 1 noname 0.0656 55 H20 10.6169 4.9295 0.7645 H 1 noname 0.2111 56 H21 10.0225 4.5774 -3.2556 H 1 noname 0.0262 57 H22 9.2957 5.9069 -2.3217 H 1 noname 0.0262 58 H23 11.0437 5.9069 -2.6574 H 1 noname 0.0262 59 H24 9.5724 1.7844 -8.8499 H 1 noname 0.0398 60 H25 9.0577 0.7849 -10.2299 H 1 noname 0.0398 61 H26 10.6696 1.5399 -10.2299 H 1 noname 0.0398 62 H27 10.3413 4.1056 -9.5812 H 1 noname 0.0398 63 H28 10.9536 3.4583 -11.1222 H 1 noname 0.0398 64 H29 9.6705 4.6920 -11.1222 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 27 23 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 28 32 2 36 29 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 6 36 1 41 8 37 1 42 8 38 1 43 8 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 19 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 27 53 1 58 29 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 31 58 1 63 34 59 1 64 34 60 1 65 34 61 1 66 35 62 1 67 35 63 1 68 35 64 1 @SUBSTRUCTURE 1 noname 1