@MOLECULE 111695 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 4.9696 -1.5448 4.3339 O.2 1 noname -0.2894 2 C1 5.5781 -1.6173 3.2444 C.2 1 noname 0.0794 3 N1 6.7961 -0.8213 2.9143 N.3 1 noname 0.0743 4 C2 5.1561 -2.5463 2.0745 C.3 1 noname 0.0278 5 C3 6.9090 -0.1230 1.5951 C.2 1 noname 0.0794 6 C4 5.2049 -1.8925 0.6518 C.3 1 noname -0.0108 7 O2 7.8286 0.6898 1.3579 O.2 1 noname -0.2894 8 C5 5.8243 -0.4610 0.5367 C.3 1 noname 0.0278 9 C6 3.7185 -1.6771 0.2162 C.3 1 noname -0.0333 10 C7 6.0791 -2.8852 -0.1953 C.3 1 noname -0.0333 11 C8 3.4571 -2.0116 -1.2756 C.3 1 noname 0.0051 12 C9 5.3730 -3.6054 -1.3932 C.3 1 noname 0.0051 13 N2 3.9397 -3.3491 -1.5078 N.3 1 noname -0.0900 14 C10 2.9800 -4.3083 -1.7886 C.2 1 noname 0.0563 15 N3 2.0150 -4.0025 -2.7242 N.2 1 noname -0.2405 16 C11 2.9093 -5.5628 -1.1029 C.2 1 noname 0.0226 17 C12 0.9737 -4.8246 -3.0297 C.2 1 noname 0.0409 18 C13 3.7876 -5.9292 -0.2103 C.1 1 noname -0.0112 19 C14 1.8137 -6.4026 -1.4221 C.2 1 noname 0.0318 20 N4 0.9011 -6.0087 -2.3601 N.2 1 noname -0.2612 21 C15 4.6111 -6.2370 0.5899 C.1 1 noname -0.0264 22 C16 1.6598 -7.6891 -0.7490 C.3 1 noname 0.0469 23 C17 5.4970 -6.5724 1.4465 C.2 1 noname -0.0258 24 C18 0.3254 -7.7168 -0.0010 C.3 1 noname -0.0597 25 C19 6.8636 -6.2408 1.2219 C.2 1 noname 0.0130 26 C20 5.1028 -7.2828 2.6250 C.2 1 noname -0.0243 27 N5 7.7767 -6.6279 2.1764 N.2 1 noname -0.2633 28 C21 6.0729 -7.6721 3.5987 C.2 1 noname -0.0315 29 C22 7.4264 -7.3180 3.3306 C.2 1 noname 0.0173 30 N6 8.3804 -7.6570 4.2085 N.3 1 noname -0.1209 31 H1 7.5470 -0.7549 3.5865 H 1 noname 0.1400 32 H2 5.8980 -3.3448 2.0581 H 1 noname 0.0367 33 H3 4.1072 -2.7806 2.2560 H 1 noname 0.0367 34 H4 5.0049 0.2311 0.7309 H 1 noname 0.0367 35 H5 6.3400 -0.4394 -0.4234 H 1 noname 0.0367 36 H6 3.1295 -2.3942 0.7880 H 1 noname 0.0286 37 H7 3.5258 -0.6091 0.3183 H 1 noname 0.0286 38 H8 6.8530 -2.2677 -0.6514 H 1 noname 0.0286 39 H9 6.3547 -3.6836 0.4937 H 1 noname 0.0286 40 H10 2.3797 -2.0489 -1.4364 H 1 noname 0.0435 41 H11 4.0773 -1.3578 -1.8888 H 1 noname 0.0435 42 H12 5.7935 -3.1873 -2.3078 H 1 noname 0.0435 43 H13 5.4387 -4.6767 -1.2032 H 1 noname 0.0435 44 H14 0.2308 -4.5471 -3.7774 H 1 noname 0.1062 45 H15 1.6093 -8.4372 -1.5401 H 1 noname 0.0329 46 H16 2.4552 -7.7352 -0.0052 H 1 noname 0.0329 47 H17 0.5109 -7.7129 1.0731 H 1 noname 0.0234 48 H18 -0.2611 -6.8388 -0.2716 H 1 noname 0.0234 49 H19 -0.2241 -8.6184 -0.2716 H 1 noname 0.0234 50 H20 7.2036 -5.7018 0.3376 H 1 noname 0.0853 51 H21 4.0529 -7.5298 2.7826 H 1 noname 0.0637 52 H22 5.7939 -8.2134 4.5028 H 1 noname 0.0656 53 H23 8.4470 -8.6089 4.5393 H 1 noname 0.1257 54 H24 9.0327 -6.9605 4.5393 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 6 8 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 2 22 18 21 3 23 19 22 1 24 19 20 1 25 21 23 1 26 22 24 1 27 23 25 2 28 23 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 17 44 1 48 22 45 1 49 22 46 1 50 24 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 28 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1