@MOLECULE 119058045 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 4.4043 5.6807 1.9257 O.3 1 noname -0.2044 2 O2 -0.2295 3.7627 -0.5882 O.2 1 noname -0.2820 3 O3 2.2755 6.4122 1.8511 O.2 1 noname -0.2478 4 N1 1.4815 0.1144 -0.8304 N.3 1 noname 0.0105 5 N2 0.8697 1.2548 -1.0372 N.2 1 noname -0.2529 6 N3 1.6467 4.7917 -0.1437 N.3 1 noname -0.0571 7 C1 -0.3980 -1.4345 -0.6131 C.3 1 noname -0.0236 8 C2 -1.0128 -2.7407 -1.2169 C.3 1 noname -0.0489 9 C3 -0.2656 -1.3852 0.9559 C.3 1 noname -0.0489 10 C4 -1.8763 -3.5759 -0.2221 C.3 1 noname -0.0530 11 C5 -0.1168 -2.7724 1.6357 C.3 1 noname -0.0530 12 C6 -1.2244 -3.7785 1.1881 C.3 1 noname -0.0533 13 C7 0.9645 -1.1415 -1.2950 C.3 1 noname -0.0195 14 C8 3.3789 6.1674 -1.1001 C.3 1 noname -0.0128 15 C9 2.5437 0.3195 -0.0157 C.2 1 noname -0.0429 16 C10 3.0091 5.1683 -0.0020 C.3 1 noname 0.1053 17 C11 2.5289 1.6692 0.3262 C.2 1 noname 0.0230 18 C12 1.4626 2.2653 -0.3661 C.2 1 noname 0.0703 19 C13 3.1686 5.5202 -2.4704 C.3 1 noname -0.0581 20 C14 4.8463 6.5730 -0.9474 C.3 1 noname -0.0581 21 C15 2.4917 7.4082 -0.9805 C.3 1 noname -0.0581 22 C16 0.9914 3.6097 -0.3545 C.2 1 noname 0.0540 23 C17 3.5161 -0.5449 0.5482 C.2 1 noname -0.0322 24 C18 3.4623 2.1841 1.2651 C.2 1 noname -0.0222 25 C19 3.2098 5.7860 1.3056 C.2 1 noname 0.1485 26 C20 4.5214 -0.0033 1.4080 C.2 1 noname -0.0488 27 C21 4.5115 1.3669 1.7208 C.2 1 noname -0.0508 28 C22 4.4700 5.6757 3.3442 C.3 1 noname 0.0454 29 H1 -1.0479 -0.5878 -0.8339 H 1 noname 0.0319 30 H2 -1.6095 -2.4897 -2.0938 H 1 noname 0.0270 31 H3 -1.1257 -0.8646 1.3769 H 1 noname 0.0270 32 H4 0.5820 -0.7561 1.2279 H 1 noname 0.0270 33 H5 -0.1666 -3.3741 -1.4829 H 1 noname 0.0270 34 H6 -0.1514 -2.6520 2.7184 H 1 noname 0.0267 35 H7 0.8353 -3.1849 1.3020 H 1 noname 0.0267 36 H8 -2.8534 -3.1067 -0.1067 H 1 noname 0.0267 37 H9 -2.0996 -4.5477 -0.6622 H 1 noname 0.0267 38 H10 -2.0057 -3.8200 1.9470 H 1 noname 0.0266 39 H11 -0.7346 -4.7523 1.1919 H 1 noname 0.0266 40 H12 0.8287 -1.1011 -2.3757 H 1 noname 0.0493 41 H13 1.6333 -1.9615 -1.0337 H 1 noname 0.0493 42 H14 3.6411 4.2844 -0.0871 H 1 noname 0.0583 43 H15 5.1097 7.2848 -1.7298 H 1 noname 0.0236 44 H16 4.9961 7.0342 0.0288 H 1 noname 0.0236 45 H17 2.7552 8.1200 -1.7629 H 1 noname 0.0236 46 H18 5.4783 5.6891 -1.0326 H 1 noname 0.0236 47 H19 3.4321 6.2320 -3.2527 H 1 noname 0.0236 48 H20 2.1232 5.2312 -2.5791 H 1 noname 0.0236 49 H21 3.8006 4.6362 -2.5556 H 1 noname 0.0236 50 H22 1.4464 7.1192 -1.0893 H 1 noname 0.0236 51 H23 2.6416 7.8693 -0.0043 H 1 noname 0.0236 52 H24 1.0417 5.5468 -0.0751 H 1 noname 0.1323 53 H25 3.4876 -1.5581 0.3736 H 1 noname 0.0643 54 H26 3.3798 3.1248 1.6424 H 1 noname 0.0630 55 H27 5.2334 -0.6130 1.8276 H 1 noname 0.0623 56 H28 5.2562 1.7595 2.3017 H 1 noname 0.0622 57 H29 4.9198 4.7426 3.6837 H 1 noname 0.0536 58 H30 3.4643 5.7648 3.7548 H 1 noname 0.0536 59 H31 5.0765 6.5157 3.6828 H 1 noname 0.0536 @BOND 1 1 25 1 2 1 28 1 3 2 22 2 4 3 25 2 5 4 5 1 6 4 13 1 7 4 15 1 8 5 18 2 9 6 16 1 10 6 22 1 11 6 52 1 12 7 8 1 13 7 9 1 14 7 13 1 15 7 29 1 16 8 10 1 17 8 30 1 18 8 33 1 19 9 11 1 20 9 31 1 21 9 32 1 22 10 12 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 34 1 27 11 35 1 28 12 38 1 29 12 39 1 30 13 40 1 31 13 41 1 32 14 16 1 33 14 19 1 34 14 20 1 35 14 21 1 36 15 17 1 37 15 23 2 38 16 25 1 39 16 42 1 40 17 18 1 41 17 24 2 42 18 22 1 43 19 47 1 44 19 48 1 45 19 49 1 46 20 43 1 47 20 44 1 48 20 46 1 49 21 45 1 50 21 50 1 51 21 51 1 52 23 26 1 53 23 53 1 54 24 27 1 55 24 54 1 56 26 27 2 57 26 55 1 58 27 56 1 59 28 57 1 60 28 58 1 61 28 59 1 @SUBSTRUCTURE 1 noname 1