@MOLECULE 46 49 1 SMALL USER_CHARGES @ATOM 1 C1 13.2353 5.5934 -0.8502 C.3 1 noname -0.0085 2 N1 12.3708 6.4226 -1.6234 N.3 1 noname -0.0791 3 C2 11.1832 6.9499 -1.1879 C.2 1 noname 0.0170 4 O1 10.8584 6.6855 -0.0062 O.2 1 noname -0.2952 5 C3 10.3316 7.7473 -2.0298 C.2 1 noname 0.0110 6 C4 10.6970 7.9599 -3.3893 C.2 1 noname -0.0125 7 C5 9.8753 8.6761 -4.2775 C.2 1 noname -0.0453 8 C6 8.6540 9.2000 -3.8339 C.2 1 noname -0.0391 9 C7 8.2754 9.0368 -2.4946 C.2 1 noname -0.0233 10 C8 9.1035 8.3383 -1.5867 C.2 1 noname 0.0139 11 S1 8.5059 8.3131 0.0790 S.3 1 noname -0.0906 12 C9 7.0524 7.3256 0.0320 C.2 1 noname -0.0127 13 C10 5.7853 7.9511 0.0182 C.2 1 noname -0.0088 14 C11 4.6400 7.1386 0.0009 C.2 1 noname -0.0489 15 C12 4.7233 5.7518 0.0000 C.2 1 noname 0.0103 16 C13 5.9819 5.1147 0.0022 C.2 1 noname -0.0187 17 C14 7.1493 5.9128 0.0150 C.2 1 noname -0.0253 18 C15 3.4026 5.2898 -0.0005 C.2 1 noname 0.0391 19 N2 2.6129 6.3876 -0.0095 N.2 1 noname -0.3068 20 N3 3.3419 7.4612 -0.0103 N.3 1 noname -0.0232 21 C16 2.9601 3.9709 0.0106 C.2 1 noname 0.0111 22 C17 1.6593 3.6101 0.0173 C.2 1 noname 0.0002 23 C18 1.1861 2.2968 0.0300 C.2 1 noname 0.0114 24 C19 -0.2031 2.0062 0.0334 C.2 1 noname -0.0214 25 C20 -0.6408 0.6668 0.0440 C.2 1 noname -0.0410 26 C21 0.2987 -0.3790 0.0515 C.2 1 noname -0.0327 27 C22 1.6667 -0.0586 0.0498 C.2 1 noname -0.0028 28 N4 2.0524 1.2427 0.0395 N.2 1 noname -0.2498 29 H1 13.0534 5.7679 0.2103 H 1 noname 0.0396 30 H2 13.0406 4.5470 -1.0849 H 1 noname 0.0396 31 H3 14.2727 5.8315 -1.0849 H 1 noname 0.0396 32 H4 12.6244 6.6596 -2.5718 H 1 noname 0.1309 33 H5 11.6395 7.5601 -3.7634 H 1 noname 0.0631 34 H6 10.1855 8.8253 -5.3117 H 1 noname 0.0622 35 H7 8.0020 9.7318 -4.5268 H 1 noname 0.0623 36 H8 7.3283 9.4568 -2.1560 H 1 noname 0.0634 37 H9 5.6932 9.0372 0.0209 H 1 noname 0.0655 38 H10 6.0510 4.0269 -0.0060 H 1 noname 0.0630 39 H11 8.1295 5.4361 0.0119 H 1 noname 0.0634 40 H12 2.9606 8.3964 -0.0184 H 1 noname 0.1754 41 H13 3.6873 3.1590 0.0144 H 1 noname 0.0646 42 H14 0.9443 4.4328 0.0120 H 1 noname 0.0646 43 H15 -0.9355 2.8134 0.0279 H 1 noname 0.0645 44 H16 -1.7068 0.4396 0.0464 H 1 noname 0.0623 45 H17 -0.0276 -1.4190 0.0585 H 1 noname 0.0638 46 H18 2.4380 -0.8288 0.0565 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 2 10 5 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 15 16 1 17 16 17 2 18 12 17 1 19 15 18 1 20 18 19 2 21 19 20 1 22 14 20 1 23 18 21 1 24 21 22 2 25 22 23 1 26 23 24 2 27 24 25 1 28 25 26 2 29 26 27 1 30 27 28 2 31 23 28 1 32 1 29 1 33 1 30 1 34 1 31 1 35 2 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 13 37 1 41 16 38 1 42 17 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1