@MOLECULE 172315 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 4.3850 0.1246 5.7350 O.2 1 noname -0.2922 2 C1 4.6647 0.2574 4.5240 C.2 1 noname 0.0258 3 N1 5.8281 1.0497 4.1086 N.3 1 noname -0.0640 4 C2 3.8306 -0.3801 3.4859 C.2 1 noname 0.0172 5 C3 6.7817 1.3541 5.1956 C.3 1 noname 0.0189 6 C4 5.8302 2.0299 2.9841 C.3 1 noname 0.0189 7 C5 4.3607 -0.8730 2.2499 C.2 1 noname 0.0427 8 C6 2.4481 -0.4132 3.8218 C.2 1 noname -0.0058 9 C7 8.1414 0.9607 4.5684 C.3 1 noname 0.0116 10 C8 7.1718 1.7269 2.2533 C.3 1 noname 0.0116 11 O2 5.6892 -0.9013 2.0113 O.3 1 noname -0.2686 12 C9 3.4196 -1.3318 1.2850 C.2 1 noname -0.0021 13 C10 1.5367 -0.8772 2.8390 C.2 1 noname -0.0431 14 N2 8.3402 1.5186 3.1807 N.3 1 noname -0.3007 15 C11 6.2222 -2.1430 2.4478 C.3 1 noname 0.0423 16 C12 1.9787 -1.3099 1.5417 C.2 1 noname -0.0157 17 C13 9.3786 0.7537 2.4921 C.3 1 noname -0.0019 18 C14 0.9783 -1.6842 0.5219 C.2 1 noname -0.0053 19 C15 10.6894 0.8538 3.2747 C.3 1 noname -0.0433 20 C16 -0.3774 -2.1588 0.7720 C.2 1 noname 0.0141 21 C17 1.4101 -1.5509 -0.8399 C.2 1 noname -0.0208 22 C18 11.7761 0.0533 2.5541 C.3 1 noname -0.0642 23 C19 -0.9989 -2.3044 1.9289 C.1 1 noname -0.0194 24 C20 -1.1959 -2.5398 -0.3175 C.2 1 noname 0.0216 25 C21 0.5577 -1.9347 -1.9007 C.2 1 noname -0.0093 26 C22 -1.6107 -2.4459 2.9596 C.1 1 noname -0.0287 27 N3 -0.6869 -2.4154 -1.5800 N.2 1 noname -0.2587 28 C23 -2.5459 -3.0513 -0.0994 C.3 1 noname 0.0440 29 C24 -2.2685 -2.5984 4.1107 C.2 1 noname -0.0258 30 C25 -2.6526 -4.4677 -0.6678 C.3 1 noname -0.0597 31 C26 -1.6917 -2.1195 5.3285 C.2 1 noname 0.0129 32 C27 -3.5499 -3.2404 4.1660 C.2 1 noname -0.0244 33 N4 -2.4139 -2.3070 6.4942 N.2 1 noname -0.2633 34 C28 -4.2773 -3.4232 5.3796 C.2 1 noname -0.0315 35 C29 -3.6461 -2.9230 6.5534 C.2 1 noname 0.0172 36 N5 -4.2605 -3.0530 7.7372 N.3 1 noname -0.1209 37 H1 6.7650 2.4322 5.3552 H 1 noname 0.0449 38 H2 6.5649 0.6774 6.0221 H 1 noname 0.0449 39 H3 5.0042 1.7699 2.3221 H 1 noname 0.0449 40 H4 5.8862 3.0275 3.4199 H 1 noname 0.0449 41 H5 2.0976 -0.0926 4.8028 H 1 noname 0.0631 42 H6 8.9113 1.4274 5.1827 H 1 noname 0.0444 43 H7 8.1234 -0.1224 4.4468 H 1 noname 0.0444 44 H8 7.0376 0.7721 1.7450 H 1 noname 0.0444 45 H9 7.4192 2.6199 1.6793 H 1 noname 0.0444 46 H10 3.8075 -1.7048 0.3371 H 1 noname 0.0656 47 H11 0.4753 -0.9017 3.0857 H 1 noname 0.0629 48 H12 6.2339 -2.1704 3.5374 H 1 noname 0.0535 49 H13 5.6030 -2.9569 2.0705 H 1 noname 0.0535 50 H14 7.2387 -2.2548 2.0705 H 1 noname 0.0535 51 H15 9.0556 -0.2869 2.5236 H 1 noname 0.0430 52 H16 9.5297 1.2486 1.5328 H 1 noname 0.0430 53 H17 10.9957 1.8995 3.2431 H 1 noname 0.0277 54 H18 10.5215 0.3639 4.2338 H 1 noname 0.0277 55 H19 2.3981 -1.1530 -1.0714 H 1 noname 0.0645 56 H20 12.4238 -0.4238 3.2895 H 1 noname 0.0231 57 H21 11.3115 -0.7098 1.9297 H 1 noname 0.0231 58 H22 12.3672 0.7233 1.9297 H 1 noname 0.0231 59 H23 0.8548 -1.8613 -2.9469 H 1 noname 0.0839 60 H24 -2.6694 -3.1201 0.9814 H 1 noname 0.0329 61 H25 -3.2070 -2.4113 -0.6838 H 1 noname 0.0329 62 H26 -2.7067 -5.1848 0.1513 H 1 noname 0.0234 63 H27 -3.5511 -4.5469 -1.2798 H 1 noname 0.0234 64 H28 -1.7762 -4.6806 -1.2798 H 1 noname 0.0234 65 H29 -0.7226 -1.6222 5.3673 H 1 noname 0.0853 66 H30 -3.9929 -3.6073 3.2401 H 1 noname 0.0637 67 H31 -5.2508 -3.9127 5.4081 H 1 noname 0.0656 68 H32 -3.7157 -3.1020 8.5862 H 1 noname 0.1257 69 H33 -5.2684 -3.1020 7.7803 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 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 20 24 1 26 21 25 2 27 23 26 3 28 24 27 2 29 24 28 1 30 25 27 1 31 26 29 1 32 28 30 1 33 29 31 2 34 29 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 12 46 1 50 13 47 1 51 15 48 1 52 15 49 1 53 15 50 1 54 17 51 1 55 17 52 1 56 19 53 1 57 19 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 22 58 1 62 25 59 1 63 28 60 1 64 28 61 1 65 30 62 1 66 30 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 34 67 1 71 36 68 1 72 36 69 1 @SUBSTRUCTURE 1 noname 1