@MOLECULE 73425435 50 55 1 SMALL USER_CHARGES @ATOM 1 O1 3.9891 -1.1371 -2.3448 O.3 1 noname -0.3483 2 O2 4.3922 -2.6585 -0.8669 O.3 1 noname -0.3675 3 O3 4.3307 -3.0875 3.5626 O.2 1 noname -0.2754 4 N1 1.5539 2.2207 0.1291 N.3 1 noname -0.2954 5 N2 3.1860 -1.6798 2.1318 N.3 1 noname -0.1292 6 C1 2.0826 0.4193 1.7109 C.3 1 noname 0.0306 7 C2 0.9430 1.0683 0.8466 C.3 1 noname 0.0219 8 C3 2.9999 -0.7114 1.0248 C.3 1 noname 0.0416 9 C4 2.3712 -1.3181 -0.3143 C.3 1 noname 0.0338 10 C5 1.3391 -0.4099 -1.0815 C.3 1 noname -0.0082 11 C6 0.2495 0.0401 -0.0688 C.3 1 noname -0.0294 12 C7 2.8537 1.7116 2.1155 C.3 1 noname -0.0275 13 C8 2.7979 2.5891 0.8484 C.3 1 noname -0.0002 14 C9 1.5074 -0.3202 2.8622 C.2 1 noname -0.0239 15 C10 1.9055 0.7524 -1.8314 C.2 1 noname -0.0555 16 C11 1.6495 2.1162 -1.3588 C.3 1 noname 0.0200 17 C12 2.1131 -1.5619 2.9784 C.2 1 noname -0.0133 18 C13 3.3095 -1.9736 -1.4025 C.3 1 noname 0.1596 19 C14 0.4576 0.0674 3.7372 C.2 1 noname -0.0464 20 C15 2.6818 0.6195 -2.9353 C.2 1 noname -0.0567 21 C16 4.2563 -2.5069 2.4590 C.2 1 noname 0.1324 22 C17 1.5848 -2.5035 3.9034 C.2 1 noname -0.0326 23 C18 3.1857 -0.6328 -3.4229 C.3 1 noname 0.0683 24 C19 -0.0468 -0.8634 4.6697 C.2 1 noname -0.0593 25 C20 0.5175 -2.1493 4.7460 C.2 1 noname -0.0532 26 C21 5.4545 -2.7968 1.6583 C.3 1 noname 0.0101 27 H1 0.1617 1.5219 1.4687 H 1 noname 0.0477 28 H2 3.9645 -0.2829 0.7561 H 1 noname 0.0491 29 H3 1.7921 -2.1746 0.0379 H 1 noname 0.0377 30 H4 0.7882 -1.0273 -1.8025 H 1 noname 0.0355 31 H5 -0.6022 0.4968 -0.5785 H 1 noname 0.0289 32 H6 -0.1376 -0.7983 0.5219 H 1 noname 0.0289 33 H7 2.3509 2.2418 2.9338 H 1 noname 0.0290 34 H8 3.8844 1.5135 2.4180 H 1 noname 0.0290 35 H9 2.7635 3.6526 1.1031 H 1 noname 0.0431 36 H10 3.6857 2.4020 0.2379 H 1 noname 0.0431 37 H11 0.7004 2.4454 -1.7867 H 1 noname 0.0477 38 H12 2.4082 2.8255 -1.7142 H 1 noname 0.0477 39 H13 2.7421 -2.7188 -1.9606 H 1 noname 0.0923 40 H14 0.0362 1.0038 3.6965 H 1 noname 0.0626 41 H15 2.9952 1.4355 -3.4140 H 1 noname 0.0600 42 H16 1.9610 -3.4470 3.9775 H 1 noname 0.0639 43 H17 2.3840 -1.3065 -3.7483 H 1 noname 0.0612 44 H18 3.8487 -0.4776 -4.2800 H 1 noname 0.0612 45 H19 4.0462 -3.3817 -0.3152 H 1 noname 0.2133 46 H20 -0.8307 -0.6159 5.2771 H 1 noname 0.0622 47 H21 0.1506 -2.8344 5.4204 H 1 noname 0.0623 48 H22 5.2893 -3.7278 1.0760 H 1 noname 0.0324 49 H23 5.6436 -1.9693 0.9745 H 1 noname 0.0324 50 H24 6.2965 -3.0030 2.3190 H 1 noname 0.0324 @BOND 1 1 18 1 2 1 23 1 3 18 2 1 4 2 45 1 5 3 21 2 6 4 7 1 7 4 13 1 8 4 16 1 9 5 8 1 10 5 17 1 11 5 21 1 12 6 7 1 13 6 8 1 14 6 12 1 15 6 14 1 16 7 11 1 17 7 27 1 18 8 9 1 19 8 28 1 20 9 10 1 21 9 18 1 22 9 29 1 23 10 11 1 24 10 15 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 13 1 29 12 33 1 30 12 34 1 31 13 35 1 32 13 36 1 33 14 17 1 34 14 19 2 35 15 16 1 36 15 20 2 37 16 37 1 38 16 38 1 39 17 22 2 40 18 39 1 41 19 24 1 42 19 40 1 43 20 23 1 44 20 41 1 45 21 26 1 46 22 25 1 47 22 42 1 48 23 43 1 49 23 44 1 50 24 25 2 51 24 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 26 50 1 @SUBSTRUCTURE 1 noname 1