@MOLECULE 76967674 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7673 4.8956 1.3549 O.3 1 noname -0.2408 2 O2 0.6794 6.7120 1.0653 O.3 1 noname -0.3504 3 O3 0.6851 4.7398 -1.1353 O.3 1 noname -0.3874 4 O4 -3.2499 3.7580 0.8669 O.3 1 noname -0.2752 5 N1 -0.0769 -0.1562 4.6874 N.3 1 noname -0.3095 6 C1 1.3248 3.4655 2.7739 C.3 1 noname 0.0399 7 C2 1.3363 5.0193 2.6196 C.3 1 noname 0.0143 8 C3 0.6435 5.3068 1.2572 C.3 1 noname 0.2006 9 C4 -0.0560 2.9007 2.5542 C.2 1 noname -0.0047 10 C5 2.3021 2.8736 1.6946 C.3 1 noname -0.0405 11 C6 1.8665 3.1317 4.1996 C.3 1 noname -0.0414 12 C7 1.4466 4.6567 0.0621 C.3 1 noname 0.1084 13 C8 0.6407 0.8259 3.8345 C.3 1 noname 0.0328 14 C9 -0.3610 1.5856 3.0293 C.2 1 noname -0.0527 15 C10 1.8561 3.1660 0.2311 C.3 1 noname -0.0208 16 C11 1.4420 1.7522 4.8006 C.3 1 noname -0.0327 17 C12 -1.0395 3.6089 1.7972 C.2 1 noname 0.0180 18 C13 -1.5940 0.9913 2.6454 C.2 1 noname -0.0477 19 C14 -1.9221 -0.4186 2.9584 C.3 1 noname 0.0158 20 C15 -2.3072 3.0431 1.5170 C.2 1 noname 0.0263 21 C16 -0.9291 -1.1151 3.9409 C.3 1 noname -0.0002 22 C17 -2.5681 1.7163 1.9302 C.2 1 noname -0.0296 23 C18 -0.0116 7.0444 -0.1299 C.3 1 noname 0.0391 24 H1 0.7550 5.4687 3.4248 H 1 noname 0.0332 25 H2 2.3690 5.3670 2.6462 H 1 noname 0.0332 26 H3 2.3932 1.7970 1.8384 H 1 noname 0.0276 27 H4 3.2736 3.3350 1.8718 H 1 noname 0.0276 28 H5 1.5899 3.9291 4.8893 H 1 noname 0.0276 29 H6 2.9525 3.1484 4.1075 H 1 noname 0.0276 30 H7 2.3726 5.2148 -0.1138 H 1 noname 0.0657 31 H8 1.3453 0.3121 3.1590 H 1 noname 0.0516 32 H9 1.0122 2.5260 -0.0263 H 1 noname 0.0295 33 H10 2.6443 2.9000 -0.4732 H 1 noname 0.0295 34 H11 0.8644 1.9147 5.7106 H 1 noname 0.0286 35 H12 2.3303 1.2245 5.1478 H 1 noname 0.0286 36 H13 0.5984 -0.6715 5.2556 H 1 noname 0.1228 37 H14 -2.9328 -0.4754 3.3625 H 1 noname 0.0329 38 H15 -2.0168 -0.9853 2.0322 H 1 noname 0.0329 39 H16 -1.4875 -1.7304 4.6463 H 1 noname 0.0431 40 H17 -0.2533 -1.7387 3.3556 H 1 noname 0.0431 41 H18 -3.4645 1.2824 1.7099 H 1 noname 0.0654 42 H19 1.1892 4.3349 -1.8717 H 1 noname 0.2106 43 H20 0.0159 8.1240 -0.2772 H 1 noname 0.0530 44 H21 -1.0477 6.7143 -0.0543 H 1 noname 0.0530 45 H22 0.4665 6.5499 -0.9754 H 1 noname 0.0530 46 H23 -4.0574 3.2130 0.7602 H 1 noname 0.2183 @BOND 1 1 8 1 2 1 17 1 3 8 2 1 4 2 23 1 5 12 3 1 6 3 42 1 7 4 20 1 8 4 46 1 9 5 13 1 10 5 21 1 11 5 36 1 12 6 7 1 13 6 9 1 14 6 10 1 15 6 11 1 16 7 8 1 17 7 24 1 18 7 25 1 19 8 12 1 20 9 14 2 21 9 17 1 22 10 15 1 23 10 26 1 24 10 27 1 25 11 16 1 26 11 28 1 27 11 29 1 28 12 15 1 29 12 30 1 30 13 14 1 31 13 16 1 32 13 31 1 33 14 18 1 34 15 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 17 20 2 39 18 19 1 40 18 22 2 41 19 21 1 42 19 37 1 43 19 38 1 44 20 22 1 45 21 39 1 46 21 40 1 47 22 41 1 48 23 43 1 49 23 44 1 50 23 45 1 @SUBSTRUCTURE 1 noname 1