@MOLECULE 72941570 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2588 1.1679 -0.9172 O.2 1 noname -0.2617 2 O2 2.1790 2.2753 -0.0051 O.2 1 noname -0.2617 3 O3 -2.8204 -2.6192 4.3153 O.3 1 noname -0.2858 4 N1 -0.3878 0.1579 0.2791 N.3 1 noname -0.0954 5 N2 0.9771 0.1436 -0.0468 N.3 1 noname -0.0927 6 C1 0.0957 1.8628 -1.3230 C.3 1 noname 0.1099 7 C2 -0.2213 3.3574 -1.2425 C.3 1 noname -0.0335 8 C3 -1.0357 1.0677 -0.6797 C.2 1 noname 0.1627 9 C4 1.2444 1.5384 -0.3870 C.2 1 noname 0.1629 10 C5 0.9137 4.1550 -1.8880 C.3 1 noname -0.0523 11 C6 0.5966 5.6496 -1.8074 C.3 1 noname -0.0561 12 C7 -0.9837 -0.5224 1.2678 C.2 1 noname -0.0243 13 C8 1.8256 -0.8935 -0.0460 C.2 1 noname -0.0116 14 C9 1.7316 6.4472 -2.4529 C.3 1 noname -0.0654 15 C10 -0.2792 -0.8224 2.4279 C.2 1 noname -0.0136 16 C11 -2.3064 -0.9281 1.1334 C.2 1 noname -0.0136 17 C12 3.1553 -0.7040 -0.4037 C.2 1 noname -0.0236 18 C13 1.3759 -2.1590 0.3125 C.2 1 noname -0.0236 19 C14 -0.8973 -1.5281 3.4535 C.2 1 noname -0.0209 20 C15 -2.9245 -1.6338 2.1591 C.2 1 noname -0.0209 21 C16 4.0354 -1.7799 -0.4029 C.2 1 noname -0.0507 22 C17 2.2560 -3.2349 0.3133 C.2 1 noname -0.0507 23 C18 -2.2200 -1.9338 3.3192 C.2 1 noname 0.0059 24 C19 3.5858 -3.0453 -0.0444 C.2 1 noname -0.0546 25 H1 0.2486 1.5263 -2.3485 H 1 noname 0.0495 26 H2 -1.1534 3.5600 -1.7700 H 1 noname 0.0279 27 H3 -0.3236 3.6514 -0.1979 H 1 noname 0.0279 28 H4 1.0160 3.8610 -2.9326 H 1 noname 0.0267 29 H5 1.8458 3.9524 -1.3605 H 1 noname 0.0267 30 H6 -0.3355 5.8522 -2.3349 H 1 noname 0.0264 31 H7 0.4943 5.9436 -0.7628 H 1 noname 0.0264 32 H8 1.5058 7.5120 -2.3955 H 1 noname 0.0230 33 H9 1.8340 6.1532 -3.4975 H 1 noname 0.0230 34 H10 2.6637 6.2446 -1.9254 H 1 noname 0.0230 35 H11 0.6914 -0.5247 2.5265 H 1 noname 0.0640 36 H12 -2.8234 -0.7079 0.2822 H 1 noname 0.0640 37 H13 3.4853 0.2246 -0.6668 H 1 noname 0.0639 38 H14 0.4002 -2.2981 0.5750 H 1 noname 0.0639 39 H15 -0.3804 -1.7483 4.3048 H 1 noname 0.0650 40 H16 -3.8951 -1.9315 2.0605 H 1 noname 0.0650 41 H17 5.0112 -1.6407 -0.6654 H 1 noname 0.0623 42 H18 1.9261 -4.1635 0.5764 H 1 noname 0.0623 43 H19 4.2316 -3.8348 -0.0438 H 1 noname 0.0622 44 H20 -2.1877 -2.7445 5.0531 H 1 noname 0.2181 @BOND 1 1 8 2 2 2 9 2 3 3 23 1 4 3 44 1 5 4 5 1 6 4 8 1 7 4 12 1 8 5 9 1 9 5 13 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 25 1 14 7 10 1 15 7 26 1 16 7 27 1 17 10 11 1 18 10 28 1 19 10 29 1 20 11 14 1 21 11 30 1 22 11 31 1 23 12 15 2 24 12 16 1 25 13 17 2 26 13 18 1 27 14 32 1 28 14 33 1 29 14 34 1 30 15 19 1 31 15 35 1 32 16 20 2 33 16 36 1 34 17 21 1 35 17 37 1 36 18 22 2 37 18 38 1 38 19 23 2 39 19 39 1 40 20 23 1 41 20 40 1 42 21 24 2 43 21 41 1 44 22 24 1 45 22 42 1 46 24 43 1 @SUBSTRUCTURE 1 noname 1