@MOLECULE 50305302 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 2.3215 -2.8390 -1.1823 O.3 1 noname -0.3786 2 C1 2.2205 -1.8362 -0.1223 C.3 1 noname 0.0599 3 C2 1.3204 -2.8982 -2.2498 C.3 1 noname 0.0599 4 C3 0.7628 -1.5109 0.3391 C.3 1 noname 0.0282 5 C4 -0.0374 -2.1951 -1.9545 C.3 1 noname 0.0282 6 N1 -0.2172 -2.1070 -0.5314 N.3 1 noname -0.0797 7 C5 -1.3038 -2.7202 -0.0346 C.2 1 noname 0.0742 8 N2 -1.2978 -4.0818 0.0241 N.2 1 noname -0.2563 9 C6 -2.5002 -2.0685 0.3230 C.2 1 noname 0.0092 10 C7 -2.3732 -4.8515 0.3803 C.2 1 noname 0.0678 11 N3 -2.8850 -0.7921 0.3725 N.2 1 noname -0.2218 12 C8 -3.5806 -2.8380 0.6707 C.2 1 noname 0.1234 13 N4 -3.5115 -4.1859 0.7048 N.2 1 noname -0.2449 14 C9 -2.3336 -6.2746 0.4052 C.2 1 noname -0.0099 15 C10 -4.1900 -0.7696 0.7257 C.2 1 noname -0.0425 16 N5 -4.6181 -2.0365 0.9004 N.3 1 noname 0.0174 17 C11 -3.4984 -7.0528 0.7530 C.2 1 noname 0.0063 18 C12 -1.1011 -6.9417 0.0846 C.2 1 noname -0.0332 19 C13 -5.9139 -2.4604 1.2768 C.3 1 noname -0.0326 20 C14 -3.4375 -8.4751 0.7876 C.2 1 noname 0.0106 21 C15 -1.0115 -8.3600 0.1113 C.2 1 noname -0.0397 22 C16 -5.9105 -2.5236 2.8287 C.3 1 noname -0.0211 23 C17 -6.4007 -3.8050 0.5914 C.3 1 noname -0.0211 24 O2 -4.5173 -9.2171 1.1129 O.3 1 noname -0.2851 25 C18 -2.1884 -9.0834 0.4645 C.2 1 noname -0.0156 26 C19 -7.3888 -2.7080 3.1391 C.3 1 noname 0.0003 27 C20 -7.8273 -4.2020 1.0176 C.3 1 noname 0.0003 28 N6 -8.0731 -3.9136 2.4653 N.3 1 noname -0.2988 29 C21 -9.5284 -3.6382 2.5045 C.3 1 noname 0.0249 30 C22 -10.1595 -3.6733 3.8619 C.2 1 noname -0.0138 31 C23 -11.5182 -3.3040 4.0482 C.2 1 noname 0.0056 32 C24 -9.3898 -4.0045 5.0353 C.2 1 noname -0.0329 33 N7 -11.9727 -3.2779 5.3560 N.2 1 noname -0.2519 34 C25 -9.8444 -3.9286 6.3660 C.2 1 noname -0.0244 35 C26 -11.1974 -3.5477 6.4728 C.2 1 noname -0.0025 36 H1 2.7277 -2.2918 0.7282 H 1 noname 0.0580 37 H2 2.6204 -0.9276 -0.5726 H 1 noname 0.0580 38 H3 1.7794 -2.3535 -3.0749 H 1 noname 0.0580 39 H4 1.1040 -3.9616 -2.3522 H 1 noname 0.0580 40 H5 0.6050 -1.9904 1.3052 H 1 noname 0.0459 41 H6 0.6123 -0.4366 0.2329 H 1 noname 0.0459 42 H7 0.0288 -1.1648 -2.3042 H 1 noname 0.0459 43 H8 -0.8403 -2.8408 -2.3102 H 1 noname 0.0459 44 H9 -4.7990 0.1258 0.8497 H 1 noname 0.1016 45 H10 -4.4394 -6.5582 0.9935 H 1 noname 0.0657 46 H11 -0.2182 -6.3614 -0.1837 H 1 noname 0.0630 47 H12 -6.5617 -1.6758 0.8861 H 1 noname 0.0511 48 H13 -0.0794 -8.8714 -0.1289 H 1 noname 0.0623 49 H14 -5.3847 -3.4264 3.1396 H 1 noname 0.0299 50 H15 -5.6023 -1.5527 3.2164 H 1 noname 0.0299 51 H16 -6.4592 -3.6066 -0.4788 H 1 noname 0.0299 52 H17 -5.7523 -4.5981 0.9639 H 1 noname 0.0299 53 H18 -4.5936 -9.2695 2.0684 H 1 noname 0.2181 54 H19 -2.1295 -10.1715 0.4890 H 1 noname 0.0650 55 H20 -7.4321 -2.9063 4.2100 H 1 noname 0.0431 56 H21 -7.8781 -1.8249 2.7281 H 1 noname 0.0431 57 H22 -8.5121 -3.5571 0.4669 H 1 noname 0.0431 58 H23 -7.8974 -5.2849 0.9154 H 1 noname 0.0431 59 H24 -9.6346 -2.6104 2.1575 H 1 noname 0.0481 60 H25 -9.9889 -4.4525 1.9452 H 1 noname 0.0481 61 H26 -12.1838 -3.0514 3.2227 H 1 noname 0.0842 62 H27 -8.3630 -4.3459 4.9035 H 1 noname 0.0627 63 H28 -9.2121 -4.1433 7.2274 H 1 noname 0.0638 64 H29 -11.6613 -3.4585 7.4551 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 31 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 2 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 15 44 1 50 17 45 1 51 18 46 1 52 19 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 27 57 1 63 27 58 1 64 29 59 1 65 29 60 1 66 31 61 1 67 32 62 1 68 34 63 1 69 35 64 1 @SUBSTRUCTURE 1 noname 1