@MOLECULE 90478427 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -5.7885 1.9584 -0.4929 O.3 1 noname -0.3882 2 O2 -0.2006 -0.0201 1.6756 O.3 1 noname -0.3882 3 N1 -4.2041 -0.1984 -0.0460 N.3 1 noname -0.3001 4 C1 -5.4808 -0.9942 0.2096 C.3 1 noname 0.0124 5 C2 -2.9526 -0.7159 0.6458 C.3 1 noname 0.0124 6 C3 -5.3449 -2.5254 -0.0724 C.3 1 noname -0.0374 7 C4 -3.0118 -2.2607 0.9385 C.3 1 noname -0.0374 8 C5 -3.8935 -3.0219 -0.0662 C.3 1 noname -0.0503 9 C6 -6.6333 -0.4664 -0.6613 C.3 1 noname -0.0071 10 C7 -1.6465 -0.3376 -0.1560 C.3 1 noname -0.0071 11 C8 -4.0054 0.0494 -1.5360 C.3 1 noname -0.0127 12 C9 -6.9089 1.0508 -0.4292 C.3 1 noname 0.0806 13 C10 -0.3015 -0.6860 0.4206 C.3 1 noname 0.0806 14 C11 0.7703 -0.3920 -0.5619 C.2 1 noname -0.0424 15 C12 -7.9366 1.5478 -1.3677 C.2 1 noname -0.0424 16 C13 -8.3507 2.8896 -1.2506 C.2 1 noname -0.0490 17 C14 1.3760 0.8705 -0.5752 C.2 1 noname -0.0490 18 C15 -8.5217 0.7397 -2.3838 C.2 1 noname -0.0490 19 C16 1.1723 -1.3915 -1.4830 C.2 1 noname -0.0490 20 C17 -9.3305 3.3890 -2.1287 C.2 1 noname -0.0583 21 C18 2.4427 1.1157 -1.4544 C.2 1 noname -0.0583 22 C19 -9.4848 1.2276 -3.2470 C.2 1 noname -0.0583 23 C20 2.2401 -1.1397 -2.3565 C.2 1 noname -0.0583 24 C21 -9.8907 2.5559 -3.1161 C.2 1 noname -0.0611 25 C22 2.8736 0.1118 -2.3324 C.2 1 noname -0.0611 26 H1 -5.8253 -0.8564 1.2486 H 1 noname 0.0468 27 H2 -2.8844 -0.1857 1.6105 H 1 noname 0.0468 28 H3 -3.3423 -2.4447 1.9616 H 1 noname 0.0282 29 H4 -2.0568 -2.7425 0.8675 H 1 noname 0.0282 30 H5 -5.9367 -3.0672 0.6705 H 1 noname 0.0282 31 H6 -5.7487 -2.7826 -1.0594 H 1 noname 0.0282 32 H7 -3.8790 -4.0835 0.1665 H 1 noname 0.0268 33 H8 -3.4675 -2.9079 -1.0637 H 1 noname 0.0268 34 H9 -7.5342 -1.0602 -0.5183 H 1 noname 0.0312 35 H10 -6.4237 -0.6731 -1.7148 H 1 noname 0.0312 36 H11 -1.6800 -0.8340 -1.1310 H 1 noname 0.0312 37 H12 -1.6362 0.7520 -0.2651 H 1 noname 0.0312 38 H13 -3.2961 0.8314 -1.7483 H 1 noname 0.0394 39 H14 -4.7679 0.5215 -2.1312 H 1 noname 0.0394 40 H15 -3.8150 -0.9291 -1.9912 H 1 noname 0.0394 41 H16 -7.2839 1.1252 0.5949 H 1 noname 0.0652 42 H17 -0.2241 -1.7423 0.6199 H 1 noname 0.0652 43 H18 -5.5883 2.0946 -1.4393 H 1 noname 0.2109 44 H19 0.6665 -0.2234 2.0845 H 1 noname 0.2109 45 H20 1.0641 1.6030 0.0629 H 1 noname 0.0626 46 H21 -7.9445 3.5078 -0.5350 H 1 noname 0.0626 47 H22 -8.3068 -0.2366 -2.5607 H 1 noname 0.0626 48 H23 0.7132 -2.3071 -1.5078 H 1 noname 0.0626 49 H24 -9.6347 4.3543 -2.0468 H 1 noname 0.0622 50 H25 2.9024 2.0228 -1.4400 H 1 noname 0.0622 51 H26 -9.8655 0.5888 -3.9471 H 1 noname 0.0622 52 H27 2.5575 -1.8669 -2.9979 H 1 noname 0.0622 53 H28 -10.5984 2.9011 -3.7502 H 1 noname 0.0622 54 H29 3.6558 0.2944 -2.9630 H 1 noname 0.0622 @BOND 1 12 1 1 2 1 43 1 3 13 2 1 4 2 44 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 6 1 9 4 9 1 10 4 26 1 11 5 7 1 12 5 10 1 13 5 27 1 14 6 8 1 15 6 30 1 16 6 31 1 17 7 8 1 18 7 28 1 19 7 29 1 20 8 32 1 21 8 33 1 22 9 12 1 23 9 34 1 24 9 35 1 25 10 13 1 26 10 36 1 27 10 37 1 28 11 38 1 29 11 39 1 30 11 40 1 31 12 15 1 32 12 41 1 33 13 14 1 34 13 42 1 35 14 17 2 36 14 19 1 37 15 16 2 38 15 18 1 39 16 20 1 40 16 46 1 41 17 21 1 42 17 45 1 43 18 22 2 44 18 47 1 45 19 23 2 46 19 48 1 47 20 24 2 48 20 49 1 49 21 25 2 50 21 50 1 51 22 24 1 52 22 51 1 53 23 25 1 54 23 52 1 55 24 53 1 56 25 54 1 @SUBSTRUCTURE 1 noname 1