@MOLECULE 125332 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.5888 -1.7797 -1.6992 S 1 noname -0.0612 2 O1 7.6735 -1.1009 -3.1345 O.2 1 noname -0.1932 3 O2 8.9528 -1.5399 -0.9181 O.2 1 noname -0.1932 4 N1 6.2809 -1.0792 -0.8055 N.3 1 noname 0.0112 5 C1 7.3079 -3.5477 -1.8873 C.3 1 noname 0.0604 6 C2 6.5775 0.3686 -0.5359 C.3 1 noname 0.0316 7 C3 5.8799 -2.0040 0.2981 C.3 1 noname 0.0290 8 C4 6.8107 0.7203 0.9616 C.3 1 noname 0.0213 9 C5 5.1593 -1.2506 1.4335 C.3 1 noname 0.0131 10 N2 5.9581 -0.0642 1.9184 N.3 1 noname -0.2936 11 C6 6.6149 2.2373 1.1339 C.3 1 noname -0.0482 12 C7 6.7223 -0.3614 3.1580 C.3 1 noname 0.0253 13 C8 5.8287 -0.7561 4.2462 C.2 1 noname -0.0294 14 C9 5.8991 -2.0731 4.7385 C.2 1 noname 0.0174 15 C10 4.8763 0.1586 4.7434 C.2 1 noname 0.0031 16 N3 5.0126 -2.4406 5.7000 N.2 1 noname -0.2456 17 C11 3.9221 -0.2319 5.7137 C.2 1 noname 0.0130 18 C12 4.0548 -1.5836 6.1759 C.2 1 noname 0.0633 19 C13 2.8876 0.6825 6.1088 C.2 1 noname 0.0827 20 N4 3.1190 -2.1907 6.9353 N.3 1 noname 0.0131 21 N5 1.9523 0.3064 7.0382 N.2 1 noname -0.2172 22 N6 2.8141 1.9530 5.5813 N.2 1 noname -0.2386 23 C14 2.0439 -2.7729 6.3464 C.2 1 noname -0.0101 24 C15 1.0054 1.1788 7.4845 C.2 1 noname 0.0964 25 C16 1.8793 2.8442 6.0148 C.2 1 noname 0.0686 26 C17 1.0742 -3.4032 7.1712 C.2 1 noname 0.0077 27 C18 1.8257 -2.7830 4.9257 C.2 1 noname -0.0265 28 N7 0.9971 2.4444 6.9751 N.2 1 noname -0.2274 29 N8 0.1040 0.8026 8.4018 N.3 1 noname -0.0771 30 C19 1.8231 4.1953 5.4645 C.3 1 noname 0.0696 31 N9 -0.0155 -3.9885 6.5712 N.2 1 noname -0.2277 32 C20 0.6962 -3.3898 4.3194 C.2 1 noname 0.0028 33 C21 -0.2314 -4.0029 5.2109 C.2 1 noname 0.0326 34 O3 -1.3343 -4.6045 4.7166 O.3 1 noname -0.2487 35 C22 -1.0490 -5.9695 4.4488 C.3 1 noname 0.0440 36 H1 7.2343 -4.0106 -0.9032 H 1 noname 0.0440 37 H2 6.3806 -3.7119 -2.4362 H 1 noname 0.0440 38 H3 8.1386 -3.9912 -2.4362 H 1 noname 0.0440 39 H4 7.5212 0.5615 -1.0460 H 1 noname 0.0461 40 H5 5.6757 0.9009 -0.8383 H 1 noname 0.0461 41 H6 5.1532 -2.6890 -0.1386 H 1 noname 0.0458 42 H7 6.8105 -2.3895 0.7146 H 1 noname 0.0458 43 H8 7.8180 0.4210 1.2512 H 1 noname 0.0478 44 H9 4.2455 -0.8395 1.0043 H 1 noname 0.0444 45 H10 5.1037 -1.9378 2.2778 H 1 noname 0.0444 46 H11 6.5834 2.4814 2.1957 H 1 noname 0.0247 47 H12 7.4440 2.7664 0.6639 H 1 noname 0.0247 48 H13 5.6787 2.5385 0.6639 H 1 noname 0.0247 49 H14 7.3413 -1.2325 2.9433 H 1 noname 0.0481 50 H15 7.1869 0.5734 3.4716 H 1 noname 0.0481 51 H16 6.6298 -2.7981 4.3801 H 1 noname 0.0843 52 H17 4.8776 1.1833 4.3720 H 1 noname 0.0635 53 H18 3.2228 -2.2092 7.9398 H 1 noname 0.1358 54 H19 1.1655 -3.4376 8.2568 H 1 noname 0.0857 55 H20 2.5560 -2.3048 4.2730 H 1 noname 0.0641 56 H21 -0.5726 1.4680 8.7475 H 1 noname 0.1273 57 H22 0.1012 -0.1464 8.7475 H 1 noname 0.1273 58 H23 1.7931 4.9186 6.2794 H 1 noname 0.0312 59 H24 2.7064 4.3750 4.8516 H 1 noname 0.0312 60 H25 0.9280 4.3011 4.8516 H 1 noname 0.0312 61 H26 0.5506 -3.3853 3.2392 H 1 noname 0.0667 62 H27 -0.9364 -6.5085 5.3895 H 1 noname 0.0535 63 H28 -1.8670 -6.4060 3.8757 H 1 noname 0.0535 64 H29 -0.1247 -6.0419 3.8757 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 11 46 1 50 11 47 1 51 11 48 1 52 12 49 1 53 12 50 1 54 14 51 1 55 15 52 1 56 20 53 1 57 26 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 32 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1