@MOLECULE 115991 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.6196 -0.7683 6.2121 O.2 1 noname -0.2946 2 C1 2.3648 0.0016 5.2609 C.2 1 noname 0.0159 3 N1 3.0385 1.3329 5.1292 N.3 1 noname -0.0660 4 C2 1.3970 -0.3558 4.2278 C.2 1 noname -0.0086 5 C3 3.7088 1.6601 6.4259 C.3 1 noname 0.0193 6 C4 2.3034 2.4687 4.4472 C.3 1 noname 0.0193 7 C5 1.8698 -0.8605 2.9796 C.2 1 noname -0.0069 8 C6 0.0306 -0.0806 4.5296 C.2 1 noname -0.0110 9 C7 2.6421 2.2328 7.4069 C.3 1 noname 0.0164 10 C8 1.6713 3.5349 5.3923 C.3 1 noname 0.0164 11 C9 0.9003 -1.0818 1.9637 C.2 1 noname -0.0240 12 C10 3.2858 -1.1372 2.7559 C.3 1 noname 0.0087 13 C11 -0.9111 -0.3044 3.5003 C.2 1 noname -0.0274 14 N2 1.9212 3.3753 6.8252 N.3 1 noname -0.1338 15 C12 -0.4830 -0.8001 2.2167 C.2 1 noname -0.0146 16 C13 1.4613 4.4080 7.6251 C.2 1 noname -0.0345 17 C14 -1.4810 -1.0037 1.1919 C.2 1 noname 0.0474 18 C15 0.0736 4.8364 7.6781 C.2 1 noname -0.0681 19 C16 2.4483 5.1044 8.3958 C.2 1 noname -0.0681 20 N3 -2.5961 -0.1906 1.2754 N.2 1 noname -0.2232 21 C17 -1.4364 -1.9796 0.1165 C.2 1 noname 0.0397 22 C18 -0.3107 5.9843 8.4563 C.2 1 noname -0.0650 23 C19 2.0791 6.2398 9.1700 C.2 1 noname -0.0650 24 C20 -3.6639 -0.2781 0.4433 C.2 1 noname 0.0453 25 C21 -0.4788 -2.8349 -0.1627 C.1 1 noname -0.0102 26 C22 -2.5683 -2.0540 -0.7380 C.2 1 noname 0.0368 27 C23 0.7134 6.6711 9.1743 C.2 1 noname -0.0919 28 N4 -3.6302 -1.2142 -0.5384 N.2 1 noname -0.2318 29 C24 0.3781 -3.6247 -0.4482 C.1 1 noname -0.0269 30 C25 -2.5990 -3.0250 -1.8279 C.3 1 noname 0.0467 31 C26 1.3177 -4.4876 -0.7630 C.2 1 noname -0.0258 32 C27 -3.7861 -3.9707 -1.6351 C.3 1 noname -0.0597 33 C28 2.5978 -4.4270 -0.1379 C.2 1 noname 0.0129 34 C29 1.1122 -5.5271 -1.7343 C.2 1 noname -0.0243 35 N5 3.5598 -5.3537 -0.4880 N.2 1 noname -0.2633 36 C30 2.1164 -6.4856 -2.0923 C.2 1 noname -0.0315 37 C31 3.3625 -6.3544 -1.4211 C.2 1 noname 0.0173 38 N6 4.3566 -7.2099 -1.6958 N.3 1 noname -0.1209 39 H1 4.0598 0.7130 6.8357 H 1 noname 0.0449 40 H2 4.4200 2.4572 6.2092 H 1 noname 0.0449 41 H3 3.0690 2.9921 3.8745 H 1 noname 0.0449 42 H4 1.4690 1.9917 3.9330 H 1 noname 0.0449 43 H5 -0.2815 0.2859 5.5075 H 1 noname 0.0631 44 H6 1.8861 1.4609 7.5506 H 1 noname 0.0448 45 H7 3.1763 2.6391 8.2658 H 1 noname 0.0448 46 H8 2.1462 4.4851 5.1480 H 1 noname 0.0448 47 H9 0.5905 3.4267 5.3015 H 1 noname 0.0448 48 H10 1.2166 -1.4661 0.9940 H 1 noname 0.0632 49 H11 3.7927 -1.2362 3.7158 H 1 noname 0.0280 50 H12 3.3902 -2.0644 2.1925 H 1 noname 0.0280 51 H13 3.7316 -0.3175 2.1925 H 1 noname 0.0280 52 H14 -1.9629 -0.0955 3.6956 H 1 noname 0.0629 53 H15 -0.6902 4.2888 7.1260 H 1 noname 0.0639 54 H16 3.4854 4.7687 8.3932 H 1 noname 0.0639 55 H17 -1.3457 6.3231 8.5006 H 1 noname 0.0623 56 H18 2.8320 6.7717 9.7517 H 1 noname 0.0623 57 H19 -4.5224 0.3833 0.5598 H 1 noname 0.1061 58 H20 0.4426 7.5579 9.7472 H 1 noname 0.0622 59 H21 -2.7799 -2.4504 -2.7363 H 1 noname 0.0329 60 H22 -1.6881 -3.6155 -1.7289 H 1 noname 0.0329 61 H23 -3.9667 -4.1146 -0.5698 H 1 noname 0.0234 62 H24 -4.6732 -3.5396 -2.0990 H 1 noname 0.0234 63 H25 -3.5641 -4.9318 -2.0990 H 1 noname 0.0234 64 H26 2.8413 -3.6710 0.6087 H 1 noname 0.0853 65 H27 0.1417 -5.5921 -2.2264 H 1 noname 0.0637 66 H28 1.9427 -7.2680 -2.8311 H 1 noname 0.0656 67 H29 4.1607 -8.1953 -1.7993 H 1 noname 0.1257 68 H30 5.3018 -6.8693 -1.7993 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 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 2 29 23 27 1 30 24 28 2 31 25 29 3 32 26 30 1 33 26 28 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 12 51 1 56 13 52 1 57 18 53 1 58 19 54 1 59 22 55 1 60 23 56 1 61 24 57 1 62 27 58 1 63 30 59 1 64 30 60 1 65 32 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 34 65 1 70 36 66 1 71 38 67 1 72 38 68 1 @SUBSTRUCTURE 1 noname 1