@MOLECULE 91667679 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -7.4362 -6.9186 -2.1845 O.3 1 noname -0.3959 2 O2 -4.2756 -0.6656 -0.2983 O.2 1 noname -0.2950 3 O3 -1.2106 -0.2549 2.8861 O.3 1 noname -0.2138 4 O4 0.5148 -0.7130 1.5129 O.2 1 noname -0.2493 5 N1 -2.5298 -1.7376 0.8942 N.3 1 noname -0.0701 6 C1 -6.3348 -4.5113 -1.0661 C.3 1 noname -0.0366 7 C2 -5.3810 -5.1350 -0.0038 C.3 1 noname -0.0494 8 C3 -6.5298 -2.9681 -1.1260 C.3 1 noname -0.0494 9 C4 -4.8327 -2.7236 0.8794 C.3 1 noname 0.0327 10 C5 -4.3019 -4.1635 0.5115 C.3 1 noname -0.0419 11 C6 -6.1469 -2.2271 0.1837 C.3 1 noname -0.0419 12 C7 -5.9614 -5.0325 -2.4553 C.3 1 noname -0.0181 13 C8 -3.8961 -1.6124 0.4243 C.2 1 noname 0.0424 14 C9 -6.0957 -6.5564 -2.4814 C.3 1 noname 0.0460 15 C10 -4.5170 -4.6422 -2.7752 C.3 1 noname -0.0601 16 C11 -1.6678 -0.6486 0.4448 C.3 1 noname 0.1039 17 C12 -0.9852 -1.0418 -0.8978 C.3 1 noname -0.0024 18 C13 -0.7138 -0.5387 1.6633 C.2 1 noname 0.1442 19 C14 -0.0943 -0.0023 -1.4173 C.2 1 noname -0.0540 20 C15 -0.6122 1.0969 -2.1926 C.2 1 noname -0.0566 21 C16 1.2891 -0.0808 -1.0293 C.2 1 noname -0.0566 22 C17 0.2718 2.1716 -2.5273 C.2 1 noname -0.0604 23 C18 2.1595 0.9992 -1.3657 C.2 1 noname -0.0604 24 C19 1.6322 2.1097 -2.0933 C.2 1 noname -0.0616 25 H1 -7.3077 -4.9447 -0.8344 H 1 noname 0.0306 26 H2 -5.9668 -5.5065 0.8369 H 1 noname 0.0270 27 H3 -4.9065 -6.0261 -0.4147 H 1 noname 0.0270 28 H4 -7.5649 -2.7423 -1.3819 H 1 noname 0.0270 29 H5 -5.8426 -2.6058 -1.8906 H 1 noname 0.0270 30 H6 -4.9132 -2.6472 1.9638 H 1 noname 0.0397 31 H7 -6.9757 -2.2848 0.8894 H 1 noname 0.0274 32 H8 -6.0589 -1.1606 -0.0235 H 1 noname 0.0274 33 H9 -3.8042 -4.5996 1.3777 H 1 noname 0.0274 34 H10 -3.6054 -4.0237 -0.3152 H 1 noname 0.0274 35 H11 -6.6287 -4.5962 -3.1985 H 1 noname 0.0326 36 H12 -5.8297 -6.9276 -3.4711 H 1 noname 0.0566 37 H13 -5.4283 -6.9927 -1.7382 H 1 noname 0.0566 38 H14 -4.2510 -5.0135 -3.7649 H 1 noname 0.0234 39 H15 -4.4213 -3.5566 -2.7566 H 1 noname 0.0234 40 H16 -3.8497 -5.0786 -2.0320 H 1 noname 0.0234 41 H17 -2.2205 -2.4699 1.4500 H 1 noname 0.1318 42 H18 -2.1699 0.3212 0.3418 H 1 noname 0.0581 43 H19 -7.5222 -7.8946 -2.2012 H 1 noname 0.2100 44 H20 -1.7493 -1.2701 -1.6407 H 1 noname 0.0337 45 H21 -0.4105 -1.9382 -0.6648 H 1 noname 0.0337 46 H22 -1.5861 1.1086 -2.4956 H 1 noname 0.0625 47 H23 1.6412 -0.8933 -0.5231 H 1 noname 0.0625 48 H24 -0.6634 0.2335 3.5360 H 1 noname 0.2213 49 H25 -0.0638 2.9693 -3.0671 H 1 noname 0.0622 50 H26 3.1416 0.9785 -1.0911 H 1 noname 0.0622 51 H27 2.2516 2.8900 -2.3121 H 1 noname 0.0622 @BOND 1 1 14 1 2 1 43 1 3 2 13 2 4 3 18 1 5 3 48 1 6 4 18 2 7 5 13 1 8 16 5 1 9 5 41 1 10 6 7 1 11 6 8 1 12 6 12 1 13 6 25 1 14 7 10 1 15 7 26 1 16 7 27 1 17 8 11 1 18 8 28 1 19 8 29 1 20 9 10 1 21 9 11 1 22 9 13 1 23 9 30 1 24 10 33 1 25 10 34 1 26 11 31 1 27 11 32 1 28 12 14 1 29 12 15 1 30 12 35 1 31 14 36 1 32 14 37 1 33 15 38 1 34 15 39 1 35 15 40 1 36 16 17 1 37 16 18 1 38 16 42 1 39 17 19 1 40 17 44 1 41 17 45 1 42 19 20 2 43 19 21 1 44 20 22 1 45 20 46 1 46 21 23 2 47 21 47 1 48 22 24 2 49 22 49 1 50 23 24 1 51 23 50 1 52 24 51 1 @SUBSTRUCTURE 1 noname 1