@MOLECULE 111737 61 64 1 SMALL USER_CHARGES @ATOM 1 N1 -4.5533 -1.1191 -2.3930 N.2 1 noname -0.2403 2 C1 -5.8226 -1.2735 -2.8640 C.2 1 noname 0.0564 3 C2 -3.9285 0.0932 -2.4379 C.2 1 noname 0.0410 4 N2 -6.3848 -2.4749 -2.6391 N.3 1 noname -0.0883 5 C3 -6.5165 -0.1814 -3.4630 C.2 1 noname 0.0229 6 N3 -4.5965 1.1626 -2.9689 N.2 1 noname -0.2610 7 C4 -6.4287 -3.4287 -3.7182 C.3 1 noname 0.0174 8 C5 -6.8564 -2.7368 -1.3007 C.3 1 noname 0.0174 9 C6 -7.7141 -0.2777 -3.9551 C.1 1 noname -0.0112 10 C7 -5.8564 1.0644 -3.4834 C.2 1 noname 0.0319 11 C8 -6.0288 -4.8363 -3.2107 C.3 1 noname 0.0118 12 C9 -5.9401 -3.8498 -0.7448 C.3 1 noname 0.0118 13 C10 -8.8143 -0.4083 -4.4049 C.1 1 noname -0.0264 14 C11 -6.5147 2.2381 -4.0497 C.3 1 noname 0.0469 15 N4 -5.6895 -4.9735 -1.7245 N.3 1 noname -0.2976 16 C12 -10.0128 -0.5602 -4.8971 C.2 1 noname -0.0258 17 C13 -6.6425 3.3194 -2.9748 C.3 1 noname -0.0597 18 C14 -6.0885 -6.2825 -1.1449 C.3 1 noname 0.0121 19 C15 -10.6316 -1.8445 -4.9097 C.2 1 noname 0.0130 20 C16 -10.7227 0.5584 -5.4285 C.2 1 noname -0.0243 21 C17 -5.3591 -7.5088 -1.8075 C.3 1 noname -0.0246 22 C18 -7.6507 -6.4824 -1.0499 C.3 1 noname -0.0246 23 N5 -11.8953 -1.9197 -5.4428 N.2 1 noname -0.2633 24 C19 -12.0290 0.4487 -5.9732 C.2 1 noname -0.0315 25 C20 -5.7557 -8.8507 -1.1397 C.3 1 noname -0.0006 26 C21 -8.0275 -7.8025 -0.3331 C.3 1 noname -0.0006 27 C22 -12.5886 -0.8523 -5.9564 C.2 1 noname 0.0173 28 N6 -7.2301 -8.9704 -0.8504 N.3 1 noname -0.3061 29 N7 -13.8188 -1.0447 -6.4515 N.3 1 noname -0.1209 30 C23 -7.4670 -10.1367 -0.0013 C.3 1 noname -0.0133 31 H1 -2.9136 0.2054 -2.0562 H 1 noname 0.1062 32 H2 -7.4741 -3.4687 -4.0242 H 1 noname 0.0448 33 H3 -5.6663 -3.0994 -4.4242 H 1 noname 0.0448 34 H4 -6.6842 -1.8254 -0.7283 H 1 noname 0.0448 35 H5 -7.8662 -3.1348 -1.4011 H 1 noname 0.0448 36 H6 -6.9136 -5.4567 -3.3538 H 1 noname 0.0444 37 H7 -5.1030 -5.0788 -3.7323 H 1 noname 0.0444 38 H8 -4.9669 -3.3889 -0.5759 H 1 noname 0.0444 39 H9 -6.4798 -4.3037 0.0863 H 1 noname 0.0444 40 H10 -5.8423 2.6168 -4.8194 H 1 noname 0.0329 41 H11 -7.5220 1.9176 -4.3156 H 1 noname 0.0329 42 H12 -6.5881 2.8592 -1.9882 H 1 noname 0.0234 43 H13 -5.8313 4.0391 -3.0853 H 1 noname 0.0234 44 H14 -7.5990 3.8303 -3.0853 H 1 noname 0.0234 45 H15 -5.7050 -6.1788 -0.1300 H 1 noname 0.0468 46 H16 -10.1520 -2.7436 -4.5226 H 1 noname 0.0853 47 H17 -10.2466 1.5388 -5.4179 H 1 noname 0.0637 48 H18 -5.7206 -7.5664 -2.8341 H 1 noname 0.0295 49 H19 -4.2948 -7.3790 -1.6109 H 1 noname 0.0295 50 H20 -8.0282 -5.6805 -0.4155 H 1 noname 0.0295 51 H21 -8.0133 -6.5846 -2.0727 H 1 noname 0.0295 52 H22 -12.5665 1.3064 -6.3775 H 1 noname 0.0656 53 H23 -5.5405 -9.6325 -1.8681 H 1 noname 0.0431 54 H24 -5.2686 -8.8652 -0.1647 H 1 noname 0.0431 55 H25 -7.7384 -7.6867 0.7115 H 1 noname 0.0431 56 H26 -9.0649 -8.0154 -0.5911 H 1 noname 0.0431 57 H27 -14.4177 -0.2531 -6.6381 H 1 noname 0.1257 58 H28 -14.1473 -1.9814 -6.6381 H 1 noname 0.1257 59 H29 -7.4070 -9.8415 1.0463 H 1 noname 0.0394 60 H30 -8.4575 -10.5418 -0.2085 H 1 noname 0.0394 61 H31 -6.7131 -10.8961 -0.2085 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 1 28 23 27 2 29 24 27 1 30 25 28 1 31 26 28 1 32 27 29 1 33 28 30 1 34 3 31 1 35 7 32 1 36 7 33 1 37 8 34 1 38 8 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 17 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 @SUBSTRUCTURE 1 noname 1