@MOLECULE 118984419 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9831 -1.4194 -1.3855 O.3 1 noname -0.3867 2 O2 -3.5481 -1.5225 3.3112 O.3 1 noname -0.2740 3 O3 4.5150 0.7356 0.5337 O.3 1 noname -0.2861 4 N1 -3.1151 -0.0970 -0.0603 N.3 1 noname -0.3065 5 C1 -1.7248 0.3255 0.1015 C.3 1 noname 0.0345 6 C2 -0.8007 -0.8796 -0.0848 C.3 1 noname 0.0941 7 C3 -3.4345 -1.1152 0.9391 C.3 1 noname 0.0283 8 C4 -1.3906 1.3910 -0.9444 C.3 1 noname -0.0469 9 C5 0.5877 -0.4577 0.0767 C.2 1 noname -0.0540 10 C6 -3.2379 -0.5336 2.3405 C.3 1 noname 0.0685 11 C7 -4.8894 -1.5573 0.7698 C.3 1 noname -0.0475 12 C8 1.3149 -0.0237 -1.0255 C.2 1 noname -0.0395 13 C9 1.1822 -0.4901 1.3327 C.2 1 noname -0.0395 14 C10 2.6367 0.3779 -0.8717 C.2 1 noname -0.0289 15 C11 2.5040 -0.0884 1.4865 C.2 1 noname -0.0289 16 C12 3.2313 0.3456 0.3843 C.2 1 noname -0.0012 17 C13 -3.3747 -1.0094 4.5477 C.2 1 noname -0.0007 18 C14 -3.6191 -1.7962 5.6673 C.2 1 noname -0.0310 19 C15 -2.9519 0.3058 4.7014 C.2 1 noname -0.0310 20 C16 -3.4405 -1.2678 6.9405 C.2 1 noname -0.0524 21 C17 -2.7733 0.8342 5.9746 C.2 1 noname -0.0524 22 C18 -3.0176 0.0474 7.0941 C.2 1 noname -0.0728 23 H1 -1.5848 0.7398 1.0999 H 1 noname 0.0492 24 H2 -1.0388 -1.6387 0.6603 H 1 noname 0.0668 25 H3 -2.7761 -1.9737 0.8063 H 1 noname 0.0486 26 H4 -3.2464 -0.4855 -0.9964 H 1 noname 0.1229 27 H5 -0.3541 1.7060 -0.8238 H 1 noname 0.0247 28 H6 -2.0490 2.2495 -0.8116 H 1 noname 0.0247 29 H7 -1.5306 0.9767 -1.9428 H 1 noname 0.0247 30 H8 -3.8963 0.3249 2.4732 H 1 noname 0.0588 31 H9 -2.2014 -0.2186 2.4611 H 1 noname 0.0588 32 H10 -5.1275 -2.3164 1.5149 H 1 noname 0.0247 33 H11 -5.5478 -0.6988 0.9025 H 1 noname 0.0247 34 H12 -5.0294 -1.9716 -0.2286 H 1 noname 0.0247 35 H13 0.8786 0.0000 -1.9472 H 1 noname 0.0627 36 H14 0.6486 -0.8085 2.1415 H 1 noname 0.0627 37 H15 -0.3911 -2.1912 -1.5048 H 1 noname 0.2109 38 H16 3.1704 0.6964 -1.6805 H 1 noname 0.0650 39 H17 2.9403 -0.1122 2.4082 H 1 noname 0.0650 40 H18 -3.9294 -2.7613 5.5545 H 1 noname 0.0650 41 H19 -2.7726 0.8832 3.8799 H 1 noname 0.0650 42 H20 4.8766 1.0090 -0.3352 H 1 noname 0.2181 43 H21 -3.6198 -1.8452 7.7620 H 1 noname 0.0623 44 H22 -2.4630 1.7993 6.0874 H 1 noname 0.0623 45 H23 -2.8866 0.4351 8.0284 H 1 noname 0.0622 @BOND 1 6 1 1 2 1 37 1 3 2 10 1 4 2 17 1 5 3 16 1 6 3 42 1 7 5 4 1 8 7 4 1 9 4 26 1 10 5 6 1 11 5 8 1 12 5 23 1 13 6 9 1 14 6 24 1 15 7 10 1 16 7 11 1 17 7 25 1 18 8 27 1 19 8 28 1 20 8 29 1 21 9 12 2 22 9 13 1 23 10 30 1 24 10 31 1 25 11 32 1 26 11 33 1 27 11 34 1 28 12 14 1 29 12 35 1 30 13 15 2 31 13 36 1 32 14 16 2 33 14 38 1 34 15 16 1 35 15 39 1 36 17 18 2 37 17 19 1 38 18 20 1 39 18 40 1 40 19 21 2 41 19 41 1 42 20 22 2 43 20 43 1 44 21 22 1 45 21 44 1 46 22 45 1 @SUBSTRUCTURE 1 noname 1