@MOLECULE 119058052 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2295 3.7627 -0.5882 O.2 1 noname -0.2820 2 O2 4.4043 5.6807 1.9257 O.3 1 noname -0.2044 3 O3 2.2755 6.4122 1.8511 O.2 1 noname -0.2479 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 -0.0572 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 2.5437 0.3195 -0.0157 C.2 1 noname -0.0429 15 C9 2.5289 1.6692 0.3262 C.2 1 noname 0.0230 16 C10 1.4626 2.2653 -0.3661 C.2 1 noname 0.0703 17 C11 3.5161 -0.5449 0.5482 C.2 1 noname -0.0322 18 C12 3.0091 5.1683 -0.0020 C.3 1 noname 0.1027 19 C13 3.3789 6.1674 -1.1001 C.3 1 noname -0.0216 20 C14 0.9914 3.6097 -0.3545 C.2 1 noname 0.0539 21 C15 3.4623 2.1841 1.2651 C.2 1 noname -0.0222 22 C16 4.5214 -0.0033 1.4080 C.2 1 noname -0.0488 23 C17 4.5115 1.3669 1.7208 C.2 1 noname -0.0508 24 C18 3.1686 5.5202 -2.4704 C.3 1 noname -0.0607 25 C19 4.8463 6.5730 -0.9474 C.3 1 noname -0.0607 26 C20 3.2098 5.7860 1.3056 C.2 1 noname 0.1483 27 C21 4.4700 5.6757 3.3442 C.3 1 noname 0.0454 28 H1 -1.0479 -0.5878 -0.8339 H 1 noname 0.0319 29 H2 -1.1257 -0.8646 1.3769 H 1 noname 0.0270 30 H3 -1.6095 -2.4897 -2.0938 H 1 noname 0.0270 31 H4 -0.1666 -3.3741 -1.4829 H 1 noname 0.0270 32 H5 0.5820 -0.7561 1.2279 H 1 noname 0.0270 33 H6 -2.8534 -3.1067 -0.1067 H 1 noname 0.0267 34 H7 -2.0996 -4.5477 -0.6622 H 1 noname 0.0267 35 H8 -0.1514 -2.6520 2.7184 H 1 noname 0.0267 36 H9 0.8353 -3.1849 1.3020 H 1 noname 0.0267 37 H10 -2.0057 -3.8200 1.9470 H 1 noname 0.0266 38 H11 -0.7346 -4.7523 1.1919 H 1 noname 0.0266 39 H12 0.8287 -1.1011 -2.3757 H 1 noname 0.0493 40 H13 1.6333 -1.9615 -1.0337 H 1 noname 0.0493 41 H14 3.4876 -1.5581 0.3736 H 1 noname 0.0643 42 H15 3.6411 4.2844 -0.0871 H 1 noname 0.0581 43 H16 2.7469 7.0514 -1.0149 H 1 noname 0.0318 44 H17 3.3798 3.1248 1.6424 H 1 noname 0.0630 45 H18 1.0417 5.5468 -0.0751 H 1 noname 0.1323 46 H19 5.2334 -0.6130 1.8276 H 1 noname 0.0623 47 H20 5.2562 1.7595 2.3017 H 1 noname 0.0622 48 H21 5.1097 7.2848 -1.7298 H 1 noname 0.0234 49 H22 4.9961 7.0342 0.0288 H 1 noname 0.0234 50 H23 5.4783 5.6891 -1.0326 H 1 noname 0.0234 51 H24 3.4321 6.2320 -3.2527 H 1 noname 0.0234 52 H25 2.1232 5.2312 -2.5791 H 1 noname 0.0234 53 H26 3.8006 4.6362 -2.5556 H 1 noname 0.0234 54 H27 4.9198 4.7426 3.6837 H 1 noname 0.0536 55 H28 3.4643 5.7648 3.7548 H 1 noname 0.0536 56 H29 5.0765 6.5157 3.6828 H 1 noname 0.0536 @BOND 1 1 20 2 2 2 26 1 3 2 27 1 4 3 26 2 5 4 5 1 6 4 13 1 7 4 14 1 8 5 16 2 9 6 18 1 10 6 20 1 11 6 45 1 12 7 8 1 13 7 9 1 14 7 13 1 15 7 28 1 16 8 10 1 17 8 30 1 18 8 31 1 19 9 11 1 20 9 29 1 21 9 32 1 22 10 12 1 23 10 33 1 24 10 34 1 25 11 12 1 26 11 35 1 27 11 36 1 28 12 37 1 29 12 38 1 30 13 39 1 31 13 40 1 32 14 15 1 33 14 17 2 34 15 16 1 35 15 21 2 36 16 20 1 37 17 22 1 38 17 41 1 39 18 19 1 40 18 26 1 41 18 42 1 42 19 24 1 43 19 25 1 44 19 43 1 45 21 23 1 46 21 44 1 47 22 23 2 48 22 46 1 49 23 47 1 50 24 51 1 51 24 52 1 52 24 53 1 53 25 48 1 54 25 49 1 55 25 50 1 56 27 54 1 57 27 55 1 58 27 56 1 @SUBSTRUCTURE 1 noname 1