@MOLECULE 72941522 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 4.4483 4.5977 1.9748 O.3 1 noname -0.2044 2 O2 -4.0989 2.4411 8.8566 O.2 1 noname -0.2972 3 O3 6.1151 5.6899 0.8083 O.2 1 noname -0.2550 4 N1 1.9307 6.4119 1.7444 N.3 1 noname -0.2977 5 C1 0.8172 3.5328 4.1535 C.3 1 noname -0.0249 6 C2 -0.0393 3.5536 5.4874 C.3 1 noname -0.0325 7 C3 0.0426 2.1807 6.3086 C.3 1 noname -0.0342 8 C4 -0.8777 2.1393 7.5983 C.3 1 noname -0.0255 9 C5 2.2857 3.0293 4.5246 C.3 1 noname -0.0331 10 C6 -2.3719 2.3321 7.1975 C.3 1 noname 0.0293 11 C7 -1.5651 4.0391 5.4075 C.3 1 noname -0.0487 12 C8 1.5283 1.8439 6.6276 C.3 1 noname -0.0496 13 C9 0.9364 5.0034 3.5934 C.3 1 noname -0.0290 14 C10 2.3387 1.6982 5.3268 C.3 1 noname -0.0495 15 C11 -2.5423 3.7841 6.6308 C.3 1 noname -0.0403 16 C12 3.2542 2.9009 3.3078 C.3 1 noname -0.0212 17 C13 2.2413 5.3584 2.7945 C.3 1 noname 0.0371 18 C14 -0.8663 0.9368 8.5564 C.3 1 noname -0.0423 19 C15 0.0945 2.6673 3.0420 C.3 1 noname -0.0590 20 C16 3.1152 4.1241 2.3023 C.3 1 noname 0.0831 21 C17 -2.9611 2.0482 8.5187 C.2 1 noname 0.1370 22 C18 -2.1628 1.1479 9.3696 C.3 1 noname 0.0069 23 C19 -2.9946 1.2771 6.2078 C.3 1 noname -0.0524 24 C20 1.4526 7.7366 2.2672 C.3 1 noname -0.0014 25 C21 1.1910 6.0169 0.4705 C.3 1 noname -0.0014 26 C22 0.1689 6.9671 -0.1763 C.3 1 noname -0.0403 27 C23 -0.0954 7.9303 2.1873 C.3 1 noname -0.0403 28 C24 -0.7991 7.5587 0.8426 C.3 1 noname -0.0509 29 C25 4.9881 5.1347 0.8185 C.2 1 noname 0.1397 30 C26 4.3438 5.0372 -0.4900 C.3 1 noname 0.0220 31 H1 0.4373 4.2837 6.1521 H 1 noname 0.0311 32 H2 -0.3002 1.3746 5.6630 H 1 noname 0.0309 33 H3 -0.5558 2.9988 8.2048 H 1 noname 0.0316 34 H4 2.7364 3.7983 5.1748 H 1 noname 0.0309 35 H5 -2.0627 3.5851 4.5521 H 1 noname 0.0270 36 H6 -1.5628 5.1164 5.2296 H 1 noname 0.0270 37 H7 1.6118 0.9000 7.1598 H 1 noname 0.0270 38 H8 1.9849 2.6231 7.2464 H 1 noname 0.0270 39 H9 0.0842 5.2073 2.9451 H 1 noname 0.0289 40 H10 0.8473 5.7404 4.4078 H 1 noname 0.0289 41 H11 1.9567 0.8654 4.7189 H 1 noname 0.0270 42 H12 3.3806 1.4724 5.5855 H 1 noname 0.0270 43 H13 -3.5752 3.9507 6.3132 H 1 noname 0.0277 44 H14 -2.3413 4.5226 7.4097 H 1 noname 0.0277 45 H15 3.0566 1.9496 2.7929 H 1 noname 0.0297 46 H16 4.2890 2.8031 3.6803 H 1 noname 0.0297 47 H17 2.8955 5.8321 3.5353 H 1 noname 0.0494 48 H18 -0.8960 0.0021 7.9924 H 1 noname 0.0274 49 H19 0.0062 0.9535 9.2127 H 1 noname 0.0274 50 H20 0.6539 2.6305 2.1123 H 1 noname 0.0236 51 H21 -0.8616 3.0976 2.7459 H 1 noname 0.0236 52 H22 -0.1007 1.6438 3.3652 H 1 noname 0.0236 53 H23 2.5933 3.7409 1.4379 H 1 noname 0.0626 54 H24 -2.6896 0.2013 9.5357 H 1 noname 0.0346 55 H25 -1.9662 1.6458 10.3248 H 1 noname 0.0346 56 H26 -4.0455 1.5008 6.0317 H 1 noname 0.0240 57 H27 -2.9362 0.2518 6.5800 H 1 noname 0.0240 58 H28 -2.5087 1.2976 5.2373 H 1 noname 0.0240 59 H29 1.7749 7.9045 3.2955 H 1 noname 0.0430 60 H30 1.9542 8.5187 1.7040 H 1 noname 0.0430 61 H31 0.7836 5.0187 0.5322 H 1 noname 0.0430 62 H32 1.8947 6.0433 -0.3338 H 1 noname 0.0430 63 H33 -0.5706 7.3458 2.9854 H 1 noname 0.0279 64 H34 -0.3036 8.9814 2.4052 H 1 noname 0.0279 65 H35 -0.3443 6.4383 -0.9599 H 1 noname 0.0279 66 H36 0.6425 7.8147 -0.7249 H 1 noname 0.0279 67 H37 -1.5520 6.7788 0.9966 H 1 noname 0.0267 68 H38 -1.2065 8.4622 0.3725 H 1 noname 0.0267 69 H39 3.4488 4.4525 -0.4397 H 1 noname 0.0336 70 H40 4.1048 6.0369 -0.8528 H 1 noname 0.0336 71 H41 5.0582 4.6356 -1.2088 H 1 noname 0.0336 @BOND 1 20 1 1 2 1 29 1 3 2 21 2 4 3 29 2 5 17 4 1 6 4 24 1 7 4 25 1 8 5 6 1 9 5 9 1 10 5 13 1 11 5 19 1 12 6 7 1 13 6 11 1 14 6 31 1 15 7 8 1 16 7 12 1 17 7 32 1 18 8 10 1 19 8 18 1 20 8 33 1 21 9 14 1 22 9 16 1 23 9 34 1 24 10 15 1 25 10 21 1 26 10 23 1 27 11 15 1 28 11 35 1 29 11 36 1 30 12 14 1 31 12 37 1 32 12 38 1 33 13 17 1 34 13 39 1 35 13 40 1 36 14 41 1 37 14 42 1 38 15 43 1 39 15 44 1 40 16 20 1 41 16 45 1 42 16 46 1 43 17 20 1 44 17 47 1 45 18 22 1 46 18 48 1 47 18 49 1 48 19 50 1 49 19 51 1 50 19 52 1 51 20 53 1 52 21 22 1 53 22 54 1 54 22 55 1 55 23 56 1 56 23 57 1 57 23 58 1 58 24 27 1 59 24 59 1 60 24 60 1 61 25 26 1 62 25 61 1 63 25 62 1 64 26 28 1 65 26 65 1 66 26 66 1 67 27 28 1 68 27 63 1 69 27 64 1 70 28 67 1 71 28 68 1 72 29 30 1 73 30 69 1 74 30 70 1 75 30 71 1 @SUBSTRUCTURE 1 noname 1