@MOLECULE 178225 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 6.8846 1.0312 -3.7644 O.2 1 noname -0.2883 2 C1 6.2987 2.1206 -3.9443 C.2 1 noname 0.0383 3 N1 6.8046 3.1552 -4.8752 N.3 1 noname -0.0608 4 C2 5.0549 2.4749 -3.2491 C.2 1 noname 0.0420 5 C3 6.0140 3.1679 -6.1254 C.3 1 noname 0.0353 6 C4 7.8920 4.0116 -4.6066 C.3 1 noname 0.0034 7 C5 3.8815 3.0419 -3.8326 C.2 1 noname 0.1075 8 C6 5.0682 2.1445 -1.8868 C.2 1 noname 0.0738 9 C7 4.6829 3.9361 -5.9368 C.3 1 noname 0.0843 10 C8 7.3827 5.2853 -3.9288 C.3 1 noname -0.0519 11 O2 3.7071 3.1523 -5.2056 O.3 1 noname -0.2253 12 N2 2.8386 3.3855 -2.9977 N.2 1 noname -0.2069 13 N3 3.9854 2.4694 -1.1567 N.2 1 noname -0.2357 14 C9 6.1598 1.5049 -1.3111 C.2 1 noname -0.0278 15 C10 4.1126 4.3119 -7.3059 C.3 1 noname -0.0342 16 C11 4.9953 5.1676 -5.0844 C.3 1 noname -0.0342 17 C12 2.8810 3.1178 -1.6480 C.2 1 noname 0.1040 18 C13 6.1460 1.1891 0.0424 C.2 1 noname -0.0201 19 C14 7.2653 1.1810 -2.0891 C.2 1 noname -0.0201 20 N4 1.8668 3.4690 -0.7790 N.3 1 noname -0.0527 21 C15 7.2376 0.5494 0.6181 C.2 1 noname -0.0253 22 C16 8.3569 0.5414 -1.5135 C.2 1 noname -0.0253 23 C17 1.1168 4.7216 -0.9634 C.3 1 noname 0.0325 24 C18 1.6002 2.5359 0.3239 C.3 1 noname 0.0325 25 C19 8.3430 0.2256 -0.1599 C.2 1 noname -0.0065 26 C20 0.4280 5.1895 0.3748 C.3 1 noname 0.0713 27 C21 0.9119 3.2457 1.5333 C.3 1 noname 0.0713 28 N5 9.3954 -0.3911 0.3950 N.3 1 noname -0.1350 29 O3 1.2000 4.6660 1.4848 O.3 1 noname -0.3721 30 C22 -0.9434 4.5236 0.6088 C.3 1 noname -0.0229 31 C23 -0.6157 3.2231 1.3748 C.3 1 noname -0.0229 32 C24 10.1516 -1.2179 -0.3399 C.2 1 noname 0.0382 33 O4 11.1332 -1.7931 0.1777 O.2 1 noname -0.2747 34 N6 9.8554 -1.4281 -1.6298 N.3 1 noname -0.0587 35 C25 10.6511 -2.2982 -2.4031 C.3 1 noname 0.0011 36 C26 10.1008 -2.3602 -3.8293 C.3 1 noname -0.0521 37 H1 6.6114 3.7288 -6.8441 H 1 noname 0.0465 38 H2 5.7605 2.1262 -6.3223 H 1 noname 0.0465 39 H3 8.5144 3.4723 -3.8925 H 1 noname 0.0433 40 H4 8.2932 4.2835 -5.5829 H 1 noname 0.0433 41 H5 7.4308 5.1650 -2.8465 H 1 noname 0.0243 42 H6 8.0036 6.1295 -4.2285 H 1 noname 0.0243 43 H7 6.3509 5.4686 -4.2285 H 1 noname 0.0243 44 H8 3.8801 3.4050 -7.8641 H 1 noname 0.0260 45 H9 3.2042 4.8993 -7.1723 H 1 noname 0.0260 46 H10 4.8473 4.8993 -7.8567 H 1 noname 0.0260 47 H11 4.9287 4.9051 -4.0286 H 1 noname 0.0260 48 H12 6.0025 5.5187 -5.3087 H 1 noname 0.0260 49 H13 4.2772 5.9564 -5.3087 H 1 noname 0.0260 50 H14 5.2792 1.4431 0.6525 H 1 noname 0.0630 51 H15 7.2761 1.4286 -3.1506 H 1 noname 0.0630 52 H16 7.2268 0.3018 1.6795 H 1 noname 0.0639 53 H17 9.2237 0.2874 -2.1235 H 1 noname 0.0639 54 H18 1.8691 5.4662 -1.2235 H 1 noname 0.0462 55 H19 0.3255 4.4759 -1.6717 H 1 noname 0.0462 56 H20 0.8882 1.8155 -0.0789 H 1 noname 0.0462 57 H21 2.5826 2.2026 0.6583 H 1 noname 0.0462 58 H22 0.3692 6.2779 0.3709 H 1 noname 0.0616 59 H23 1.2720 2.7963 2.4587 H 1 noname 0.0616 60 H24 9.6186 -0.2326 1.3672 H 1 noname 0.1384 61 H25 -1.5175 5.1678 1.2747 H 1 noname 0.0294 62 H26 -1.3491 4.2452 -0.3638 H 1 noname 0.0294 63 H27 -0.8705 2.3814 0.7308 H 1 noname 0.0294 64 H28 -1.0542 3.3004 2.3697 H 1 noname 0.0294 65 H29 9.0542 -0.9439 -2.0088 H 1 noname 0.1323 66 H30 11.6362 -1.8329 -2.4389 H 1 noname 0.0430 67 H31 10.5289 -3.2813 -1.9487 H 1 noname 0.0430 68 H32 9.9851 -3.4018 -4.1291 H 1 noname 0.0243 69 H33 9.1323 -1.8616 -3.8671 H 1 noname 0.0243 70 H34 10.7929 -1.8616 -4.5079 H 1 noname 0.0243 @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 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 10 41 1 46 10 42 1 47 10 43 1 48 15 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 16 49 1 54 18 50 1 55 19 51 1 56 21 52 1 57 22 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 26 58 1 63 27 59 1 64 28 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 36 70 1 @SUBSTRUCTURE 1 noname 1