@MOLECULE 72941448 42 46 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3632 -0.5084 -4.2229 O.3 1 noname -0.2430 2 O2 -1.5381 -0.3027 -5.7089 O.3 1 noname -0.2447 3 O3 -6.2453 -1.7953 -0.9657 O.3 1 noname -0.2777 4 N1 0.1647 2.8373 -0.3102 N.3 1 noname -0.2986 5 C1 -1.1448 2.2275 -0.6916 C.3 1 noname 0.0396 6 C2 -1.1429 1.4519 -1.9858 C.2 1 noname -0.0387 7 C3 -1.7738 1.4220 0.4763 C.3 1 noname 0.0199 8 C4 -0.0062 1.4830 -2.8539 C.2 1 noname -0.0431 9 C5 -2.2674 0.6457 -2.3274 C.2 1 noname 0.0082 10 C6 1.3924 2.2344 -0.8932 C.3 1 noname 0.0026 11 C7 1.2704 2.1094 -2.4340 C.3 1 noname 0.0164 12 C8 -2.9618 0.6112 0.0606 C.2 1 noname -0.0474 13 C9 -3.1910 0.2647 -1.3190 C.2 1 noname -0.0296 14 C10 -2.3269 0.1490 -3.6600 C.2 1 noname 0.0341 15 C11 -0.0607 0.8951 -4.1386 C.2 1 noname -0.0206 16 C12 -1.2657 0.2651 -4.5223 C.2 1 noname 0.0328 17 C13 0.1389 4.2695 -0.6027 C.3 1 noname -0.0127 18 C14 -3.8432 0.1596 1.0881 C.2 1 noname -0.0469 19 C15 -4.3245 -0.5588 -1.6512 C.2 1 noname -0.0124 20 C16 -5.1899 -1.0157 -0.6483 C.2 1 noname -0.0010 21 C17 -4.9496 -0.6528 0.7086 C.2 1 noname -0.0255 22 C18 -2.8809 -0.7766 -5.5310 C.3 1 noname 0.1587 23 C19 -5.8564 -3.1602 -0.9194 C.3 1 noname 0.0423 24 H1 -1.8026 3.0922 -0.8272 H 1 noname 0.0521 25 H2 -2.0618 2.1052 1.2752 H 1 noname 0.0335 26 H3 -1.0566 0.7249 0.9096 H 1 noname 0.0335 27 H4 1.5532 1.2471 -0.4602 H 1 noname 0.0434 28 H5 2.2682 2.8375 -0.6539 H 1 noname 0.0434 29 H6 1.3565 3.0972 -2.8866 H 1 noname 0.0329 30 H7 2.1154 1.5726 -2.8652 H 1 noname 0.0329 31 H8 0.7423 0.9248 -4.7668 H 1 noname 0.0654 32 H9 1.0943 4.7144 -0.3245 H 1 noname 0.0394 33 H10 -0.6615 4.7422 -0.0336 H 1 noname 0.0394 34 H11 -0.0352 4.4196 -1.6682 H 1 noname 0.0394 35 H12 -3.6856 0.4109 2.0640 H 1 noname 0.0626 36 H13 -4.4989 -0.8116 -2.6239 H 1 noname 0.0656 37 H14 -5.5896 -0.9849 1.4300 H 1 noname 0.0650 38 H15 -3.5337 -0.3019 -6.2635 H 1 noname 0.0892 39 H16 -2.9409 -1.8430 -5.7485 H 1 noname 0.0892 40 H17 -6.7086 -3.7897 -1.1757 H 1 noname 0.0535 41 H18 -5.5122 -3.4061 0.0851 H 1 noname 0.0535 42 H19 -5.0500 -3.3326 -1.6322 H 1 noname 0.0535 @BOND 1 1 14 1 2 1 22 1 3 2 16 1 4 2 22 1 5 3 20 1 6 3 23 1 7 4 5 1 8 4 10 1 9 4 17 1 10 5 6 1 11 5 7 1 12 5 24 1 13 6 8 1 14 6 9 2 15 7 12 1 16 7 25 1 17 7 26 1 18 8 11 1 19 8 15 2 20 9 13 1 21 9 14 1 22 10 11 1 23 10 27 1 24 10 28 1 25 11 29 1 26 11 30 1 27 12 13 2 28 12 18 1 29 13 19 1 30 14 16 2 31 15 16 1 32 15 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 18 21 2 37 18 35 1 38 19 20 2 39 19 36 1 40 20 21 1 41 21 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 23 42 1 @SUBSTRUCTURE 1 noname 1