@MOLECULE 111661 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 4.1882 -3.8154 3.7235 O.3 1 noname -0.3929 2 C1 2.8840 -3.2538 3.7380 C.3 1 noname 0.0566 3 C2 1.8253 -4.3974 3.8741 C.3 1 noname -0.0137 4 C3 2.8433 -2.0567 4.7428 C.3 1 noname -0.0137 5 C4 0.5541 -4.0597 4.7312 C.3 1 noname 0.0070 6 C5 1.8173 -2.2315 5.8985 C.3 1 noname 0.0070 7 N1 0.5745 -2.7703 5.3981 N.3 1 noname -0.0899 8 C6 -0.5106 -1.9400 5.4448 C.2 1 noname 0.0563 9 N2 -0.5326 -0.9293 4.5154 N.2 1 noname -0.2405 10 C7 -1.5169 -2.0239 6.4551 C.2 1 noname 0.0226 11 C8 -1.4685 0.0597 4.5242 C.2 1 noname 0.0409 12 C9 -1.5507 -2.9809 7.3401 C.1 1 noname -0.0112 13 C10 -2.4790 -0.9833 6.4525 C.2 1 noname 0.0318 14 N3 -2.4129 0.0031 5.5069 N.2 1 noname -0.2612 15 C11 -1.5691 -3.8648 8.1344 C.1 1 noname -0.0264 16 C12 -3.5385 -0.9642 7.4568 C.3 1 noname 0.0469 17 C13 -1.5860 -4.8162 8.9861 C.2 1 noname -0.0258 18 C14 -3.0668 -0.1768 8.6809 C.3 1 noname -0.0597 19 C15 -0.6672 -5.8971 8.8567 C.2 1 noname 0.0130 20 C16 -2.5289 -4.7854 10.0626 C.2 1 noname -0.0243 21 N4 -0.7261 -6.8977 9.8012 N.2 1 noname -0.2633 22 C17 -2.5667 -5.8379 11.0279 C.2 1 noname -0.0315 23 C18 -1.6287 -6.8969 10.8568 C.2 1 noname 0.0173 24 N5 -1.6172 -7.9119 11.7315 N.3 1 noname -0.1209 25 H1 4.4906 -3.9456 4.6253 H 1 noname 0.2104 26 H2 2.7060 -2.8116 2.7577 H 1 noname 0.0601 27 H3 1.4562 -4.5694 2.8630 H 1 noname 0.0306 28 H4 2.3338 -5.1975 4.4121 H 1 noname 0.0306 29 H5 3.8231 -2.0343 5.2198 H 1 noname 0.0306 30 H6 2.4967 -1.1973 4.1689 H 1 noname 0.0306 31 H7 -0.2853 -3.9837 4.0400 H 1 noname 0.0436 32 H8 0.5221 -4.7778 5.5506 H 1 noname 0.0436 33 H9 2.2053 -2.9911 6.5772 H 1 noname 0.0436 34 H10 1.5675 -1.2399 6.2758 H 1 noname 0.0436 35 H11 -1.4619 0.8573 3.7812 H 1 noname 0.1062 36 H12 -4.3656 -0.4129 7.0095 H 1 noname 0.0329 37 H13 -3.6778 -2.0002 7.7654 H 1 noname 0.0329 38 H14 -2.7646 -0.8710 9.4650 H 1 noname 0.0234 39 H15 -2.2194 0.4507 8.4048 H 1 noname 0.0234 40 H16 -3.8803 0.4507 9.0449 H 1 noname 0.0234 41 H17 0.0655 -5.9573 8.0519 H 1 noname 0.0853 42 H18 -3.2256 -3.9515 10.1483 H 1 noname 0.0637 43 H19 -3.2768 -5.8332 11.8548 H 1 noname 0.0656 44 H20 -2.4875 -8.3043 12.0612 H 1 noname 0.1257 45 H21 -0.7383 -8.2845 12.0612 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 12 15 3 16 13 16 1 17 13 14 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 1 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 11 35 1 38 16 36 1 39 16 37 1 40 18 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 22 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1