@MOLECULE 115913 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.5835 -3.7186 5.3512 O.2 1 noname -0.2920 2 C1 1.9457 -2.6675 5.5771 C.2 1 noname 0.0272 3 N1 0.5653 -2.7964 5.4257 N.3 1 noname -0.0637 4 C2 2.6958 -1.4897 5.8992 C.2 1 noname 0.0246 5 C3 -0.0370 -4.0239 5.8599 C.3 1 noname 0.0218 6 C4 -0.2985 -1.7655 4.8994 C.3 1 noname 0.0190 7 C5 4.1431 -1.5298 5.9713 C.2 1 noname 0.0466 8 C6 2.0126 -0.2720 6.2258 C.2 1 noname -0.0019 9 C7 -1.0142 -3.6881 6.9974 C.3 1 noname 0.0229 10 C8 -1.3214 -1.2904 5.9742 C.3 1 noname 0.0119 11 O2 4.9715 -2.6486 5.9332 O.3 1 noname -0.2683 12 C9 4.8428 -0.3316 6.2990 C.2 1 noname 0.0106 13 C10 2.7637 0.8846 6.5545 C.2 1 noname -0.0298 14 N2 -1.2994 -2.1895 7.1784 N.3 1 noname -0.2977 15 C11 -2.2892 -4.5083 6.6803 C.3 1 noname -0.0362 16 C12 5.2849 -3.2208 4.6316 C.3 1 noname 0.0423 17 C13 4.1903 0.9152 6.5836 C.2 1 noname -0.0054 18 C14 -2.4335 -1.8401 8.1268 C.3 1 noname -0.0014 19 C15 -3.4148 -4.1928 7.7129 C.3 1 noname -0.0505 20 C16 4.9044 2.1753 6.8994 C.2 1 noname 0.0476 21 C17 -3.7141 -2.6778 7.8458 C.3 1 noname -0.0403 22 N3 4.1506 3.3191 7.0820 N.2 1 noname -0.2225 23 C18 6.3319 2.3364 7.0371 C.2 1 noname 0.0404 24 C19 4.6163 4.5604 7.3809 C.2 1 noname 0.0454 25 C20 7.1557 1.3320 6.8893 C.1 1 noname -0.0101 26 C21 6.8227 3.6435 7.3538 C.2 1 noname 0.0369 27 N4 5.9581 4.6803 7.5104 N.2 1 noname -0.2311 28 C22 7.8573 0.3772 6.7455 C.1 1 noname -0.0269 29 C23 8.2387 4.0293 7.5467 C.3 1 noname 0.0467 30 C24 8.5833 -0.6708 6.5781 C.2 1 noname -0.0258 31 C25 8.8366 4.4618 6.2064 C.3 1 noname -0.0597 32 C26 8.2486 -1.8587 7.2815 C.2 1 noname 0.0129 33 C27 9.6875 -0.5998 5.6847 C.2 1 noname -0.0243 34 N5 9.0677 -2.9333 7.0671 N.2 1 noname -0.2633 35 C28 10.5165 -1.7276 5.4829 C.2 1 noname -0.0315 36 C29 10.1560 -2.8835 6.2253 C.2 1 noname 0.0173 37 N6 10.9233 -3.9701 6.1009 N.3 1 noname -0.1209 38 H1 -0.6137 -4.3922 5.0115 H 1 noname 0.0452 39 H2 0.7725 -4.6267 6.2715 H 1 noname 0.0452 40 H3 0.3628 -0.9283 4.6763 H 1 noname 0.0449 41 H4 -0.8580 -2.2469 4.0973 H 1 noname 0.0449 42 H5 0.9236 -0.2256 6.2242 H 1 noname 0.0631 43 H6 -0.5736 -3.9471 7.9601 H 1 noname 0.0480 44 H7 -0.9854 -0.3151 6.3265 H 1 noname 0.0444 45 H8 -2.3154 -1.4003 5.5405 H 1 noname 0.0444 46 H9 5.9315 -0.3707 6.3337 H 1 noname 0.0657 47 H10 2.2171 1.7959 6.7970 H 1 noname 0.0629 48 H11 -2.6469 -4.1595 5.7115 H 1 noname 0.0283 49 H12 -2.0235 -5.5564 6.8180 H 1 noname 0.0283 50 H13 5.2685 -4.3085 4.6994 H 1 noname 0.0535 51 H14 4.5451 -2.8911 3.9021 H 1 noname 0.0535 52 H15 6.2756 -2.8911 4.3187 H 1 noname 0.0535 53 H16 -2.0866 -2.1243 9.1203 H 1 noname 0.0430 54 H17 -2.6873 -0.8015 7.9146 H 1 noname 0.0430 55 H18 -4.3246 -4.6424 7.3150 H 1 noname 0.0267 56 H19 -3.0312 -4.5069 8.6836 H 1 noname 0.0267 57 H20 -4.3464 -2.5716 8.7273 H 1 noname 0.0279 58 H21 -4.0799 -2.3561 6.8707 H 1 noname 0.0279 59 H22 3.9500 5.4134 7.5097 H 1 noname 0.1061 60 H23 8.2297 4.9046 8.1962 H 1 noname 0.0329 61 H24 8.7607 3.1246 7.8586 H 1 noname 0.0329 62 H25 9.0969 3.5787 5.6229 H 1 noname 0.0234 63 H26 8.1066 5.0573 5.6582 H 1 noname 0.0234 64 H27 9.7322 5.0573 6.3834 H 1 noname 0.0234 65 H28 7.3982 -1.9422 7.9581 H 1 noname 0.0853 66 H29 9.9001 0.3262 5.1504 H 1 noname 0.0637 67 H30 11.3701 -1.7075 4.8053 H 1 noname 0.0656 68 H31 10.4988 -4.8854 6.0539 H 1 noname 0.1257 69 H32 11.9278 -3.8763 6.0539 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 14 1 16 11 16 1 17 12 17 2 18 13 17 1 19 14 18 1 20 15 19 1 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 2 25 20 23 1 26 22 24 1 27 23 25 1 28 23 26 2 29 24 27 2 30 25 28 3 31 26 29 1 32 26 27 1 33 28 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 12 46 1 51 13 47 1 52 15 48 1 53 15 49 1 54 16 50 1 55 16 51 1 56 16 52 1 57 18 53 1 58 18 54 1 59 19 55 1 60 19 56 1 61 21 57 1 62 21 58 1 63 24 59 1 64 29 60 1 65 29 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 33 66 1 71 35 67 1 72 37 68 1 73 37 69 1 @SUBSTRUCTURE 1 noname 1