@MOLECULE 127463 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9238 2.1145 3.2451 O.2 1 noname -0.2508 2 C1 -2.0076 1.4684 2.1783 C.2 1 noname 0.1318 3 N1 -1.5117 0.2271 2.0009 N.3 1 noname -0.0957 4 N2 -2.6095 1.9275 1.0510 N.3 1 noname -0.1027 5 C2 -1.8148 -0.1017 0.7362 C.2 1 noname 0.0661 6 C3 -0.8205 -0.5592 2.9453 C.3 1 noname 0.0439 7 C4 -2.4937 0.9639 0.1303 C.2 1 noname 0.0539 8 C5 -3.2362 3.1794 0.8830 C.3 1 noname 0.0008 9 C6 -1.6461 -1.2916 0.0236 C.2 1 noname 0.0542 10 C7 0.6802 -0.2803 2.8407 C.3 1 noname 0.0594 11 C8 -1.3071 -0.2104 4.3533 C.3 1 noname -0.0464 12 C9 -2.9224 0.9277 -1.2182 C.2 1 noname 0.0381 13 N3 -1.3573 -2.4729 0.6228 N.2 1 noname -0.2171 14 C10 -2.0468 -1.3095 -1.3568 C.2 1 noname 0.0276 15 O2 1.1318 -0.6040 1.5339 O.3 1 noname -0.3946 16 N4 -2.6370 -0.2122 -1.9149 N.2 1 noname -0.2297 17 C11 -1.4632 -3.6679 -0.0161 C.2 1 noname 0.0255 18 C12 -1.9480 -2.4909 -2.1155 C.2 1 noname 0.0047 19 C13 -1.6358 -4.8135 0.8357 C.2 1 noname -0.0108 20 C14 -1.6476 -3.6890 -1.4412 C.2 1 noname -0.0021 21 C15 -2.2018 -4.7174 2.1650 C.2 1 noname -0.0162 22 C16 -1.3408 -6.1419 0.3770 C.2 1 noname -0.0281 23 C17 -2.3928 -5.8498 2.9624 C.2 1 noname -0.0831 24 C18 -2.6642 -3.6567 2.9623 C.2 1 noname -0.0330 25 C19 -1.5508 -7.2965 1.1793 C.2 1 noname -0.0428 26 N5 -2.8869 -5.5091 4.1625 N.3 1 noname -0.0767 27 C20 -2.0751 -7.1480 2.4921 C.2 1 noname -0.0363 28 C21 -3.0619 -4.1819 4.1850 C.2 1 noname -0.1106 29 H1 -1.0560 -1.5908 2.6835 H 1 noname 0.0497 30 H2 -3.4525 3.6114 1.8601 H 1 noname 0.0404 31 H3 -2.5744 3.8456 0.3295 H 1 noname 0.0404 32 H4 -4.1661 3.0489 0.3295 H 1 noname 0.0404 33 H5 0.8318 0.7943 2.9428 H 1 noname 0.0580 34 H6 1.1991 -0.9696 3.5067 H 1 noname 0.0580 35 H7 -1.4992 -1.1282 4.9091 H 1 noname 0.0247 36 H8 -0.5432 0.3727 4.8677 H 1 noname 0.0247 37 H9 -2.2256 0.3727 4.2862 H 1 noname 0.0247 38 H10 -3.4529 1.7476 -1.7024 H 1 noname 0.0857 39 H11 1.1662 -1.5582 1.4344 H 1 noname 0.2100 40 H12 -2.0998 -2.4784 -3.1948 H 1 noname 0.0646 41 H13 -1.5597 -4.6140 -2.0110 H 1 noname 0.0646 42 H14 -0.9389 -6.2802 -0.6267 H 1 noname 0.0629 43 H15 -2.7072 -2.6048 2.6800 H 1 noname 0.0643 44 H16 -1.3120 -8.2867 0.7913 H 1 noname 0.0623 45 H17 -3.0924 -6.1441 4.9206 H 1 noname 0.1522 46 H18 -2.2314 -8.0181 3.1298 H 1 noname 0.0642 47 H19 -3.4549 -3.6315 5.0398 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 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 12 16 2 17 13 17 1 18 14 18 2 19 14 16 1 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 21 24 1 27 22 25 2 28 23 26 1 29 23 27 2 30 24 28 2 31 25 27 1 32 26 28 1 33 6 29 1 34 8 30 1 35 8 31 1 36 8 32 1 37 10 33 1 38 10 34 1 39 11 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 18 40 1 45 20 41 1 46 22 42 1 47 24 43 1 48 25 44 1 49 26 45 1 50 27 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1