@MOLECULE 50343769 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 6.8992 -1.4902 7.8632 O.2 1 noname -0.2542 2 C1 6.1926 -2.1490 8.6564 C.2 1 noname 0.1218 3 N1 4.8626 -2.4316 8.2647 N.3 1 noname -0.1234 4 N2 6.7770 -2.5484 9.8590 N.3 1 noname -0.1117 5 C2 4.3988 -2.0459 7.0460 C.2 1 noname -0.0035 6 C3 8.1240 -2.7484 9.9347 C.2 1 noname 0.0311 7 C4 5.2163 -1.8785 5.8724 C.2 1 noname -0.0219 8 C5 3.0072 -1.7294 7.0731 C.2 1 noname -0.0219 9 C6 8.7015 -3.1241 11.1229 C.2 1 noname 0.0439 10 C7 9.1690 -2.6851 8.9897 C.2 1 noname -0.0558 11 C8 4.6278 -1.3324 4.7148 C.2 1 noname -0.0121 12 C9 2.4237 -1.1859 5.9123 C.2 1 noname -0.0121 13 N3 10.0091 -3.2331 10.8818 N.2 1 noname -0.2894 14 N4 10.2993 -2.9720 9.6468 N.3 1 noname -0.0200 15 C10 3.2447 -0.9836 4.7349 C.2 1 noname -0.0181 16 C11 11.5932 -2.9874 9.0867 C.3 1 noname -0.0377 17 C12 2.6958 -0.4569 3.5472 C.2 1 noname 0.0741 18 N5 1.3737 -0.1539 3.5409 N.2 1 noname -0.2279 19 N6 3.4041 -0.2633 2.3830 N.2 1 noname -0.2406 20 C13 0.7000 0.3136 2.4676 C.2 1 noname 0.0585 21 C14 2.7920 0.2456 1.2883 C.2 1 noname 0.0441 22 N7 -0.6396 0.4118 2.6108 N.3 1 noname -0.0871 23 C15 1.4493 0.5550 1.2994 C.2 1 noname 0.0161 24 C16 3.3488 0.5149 -0.0239 C.3 1 noname 0.1055 25 C17 -1.2507 1.6863 2.9463 C.3 1 noname 0.0365 26 C18 -1.3599 -0.8413 2.6247 C.3 1 noname 0.0284 27 C19 1.0659 1.0417 -0.0142 C.3 1 noname 0.0780 28 O2 2.3170 1.2638 -0.6961 O.3 1 noname -0.3642 29 C20 4.5986 1.3855 0.1213 C.3 1 noname -0.0303 30 C21 3.7200 -0.8104 -0.6922 C.3 1 noname -0.0303 31 C22 -2.3601 1.5321 4.0336 C.3 1 noname 0.0625 32 C23 -1.8908 2.3846 1.7344 C.3 1 noname -0.0469 33 C24 -2.0348 -0.9946 4.0200 C.3 1 noname 0.0599 34 O3 -2.3563 0.2471 4.7309 O.3 1 noname -0.3783 35 H1 4.2248 -2.9238 8.8738 H 1 noname 0.1385 36 H2 6.2168 -2.6949 10.6866 H 1 noname 0.1386 37 H3 6.2687 -2.1619 5.8605 H 1 noname 0.0639 38 H4 2.4017 -1.8997 7.9633 H 1 noname 0.0639 39 H5 8.2123 -3.3027 12.0804 H 1 noname 0.0873 40 H6 9.1124 -2.4526 7.9263 H 1 noname 0.0826 41 H7 5.2317 -1.1825 3.8199 H 1 noname 0.0630 42 H8 1.3646 -0.9285 5.9248 H 1 noname 0.0630 43 H9 12.3348 -2.9963 9.8854 H 1 noname 0.0453 44 H10 11.7118 -3.8789 8.4708 H 1 noname 0.0453 45 H11 11.7330 -2.0990 8.4708 H 1 noname 0.0453 46 H12 -0.3822 2.2436 3.2973 H 1 noname 0.0492 47 H13 -2.1441 -0.7415 1.8742 H 1 noname 0.0459 48 H14 -0.6038 -1.6197 2.5227 H 1 noname 0.0459 49 H15 0.5447 0.2363 -0.5316 H 1 noname 0.0620 50 H16 0.5819 2.0098 0.1146 H 1 noname 0.0620 51 H17 4.8153 1.5365 1.1788 H 1 noname 0.0264 52 H18 5.4440 0.8898 -0.3558 H 1 noname 0.0264 53 H19 4.4266 2.3503 -0.3558 H 1 noname 0.0264 54 H20 3.9292 -1.5574 0.0735 H 1 noname 0.0264 55 H21 2.8906 -1.1491 -1.3131 H 1 noname 0.0264 56 H22 4.6046 -0.6690 -1.3131 H 1 noname 0.0264 57 H23 -2.1444 2.2632 4.8128 H 1 noname 0.0582 58 H24 -3.3183 1.5554 3.5147 H 1 noname 0.0582 59 H25 -2.2599 1.6339 1.0356 H 1 noname 0.0247 60 H26 -2.7200 3.0074 2.0700 H 1 noname 0.0247 61 H27 -1.1461 3.0074 1.2387 H 1 noname 0.0247 62 H28 -3.0059 -1.4573 3.8444 H 1 noname 0.0580 63 H29 -1.3053 -1.4861 4.6638 H 1 noname 0.0580 @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 2 10 7 11 1 11 8 12 2 12 9 13 2 13 10 14 1 14 11 15 2 15 12 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 25 22 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 25 32 1 35 26 33 1 36 27 28 1 37 31 34 1 38 33 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 16 43 1 48 16 44 1 49 16 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 @SUBSTRUCTURE 1 noname 1