@MOLECULE 115912 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 2.6189 -0.9576 6.0261 O.2 1 noname -0.2921 2 C1 2.2775 0.0025 5.3021 C.2 1 noname 0.0269 3 N1 2.9188 1.3434 5.4757 N.3 1 noname -0.0645 4 C2 1.2450 -0.1763 4.2755 C.2 1 noname 0.0246 5 C3 3.7018 1.3041 6.7183 C.3 1 noname 0.0218 6 C4 2.0557 2.5158 5.7690 C.3 1 noname 0.0077 7 C5 1.4858 -1.2015 3.3192 C.2 1 noname 0.0466 8 C6 0.0660 0.6308 4.3015 C.2 1 noname -0.0019 9 C7 2.7576 1.6508 7.8877 C.3 1 noname 0.0235 10 C8 1.6822 2.5355 7.2583 C.3 1 noname -0.0229 11 O2 2.6085 -1.9502 3.3587 O.3 1 noname -0.2683 12 C9 0.4992 -1.4040 2.3245 C.2 1 noname 0.0106 13 C10 -0.8977 0.4242 3.2847 C.2 1 noname -0.0298 14 N2 2.1349 0.4213 8.3877 N.3 1 noname -0.3050 15 C11 3.6199 -1.3281 2.5798 C.3 1 noname 0.0423 16 C12 -0.6927 -0.6032 2.2827 C.2 1 noname -0.0055 17 C13 1.2388 0.7450 9.4966 C.3 1 noname -0.0133 18 C14 3.1735 -0.4968 8.8525 C.3 1 noname -0.0133 19 C15 -1.6951 -0.8382 1.2549 C.2 1 noname 0.0476 20 N3 -2.7639 0.0294 1.2773 N.2 1 noname -0.2225 21 C16 -1.6764 -1.8772 0.2512 C.2 1 noname 0.0404 22 C17 -3.8200 -0.0204 0.4191 C.2 1 noname 0.0454 23 C18 -0.7831 -2.8310 0.0141 C.1 1 noname -0.0101 24 C19 -2.7754 -1.9089 -0.6240 C.2 1 noname 0.0369 25 N4 -3.7887 -1.0083 -0.5206 N.2 1 noname -0.2312 26 C20 -0.0044 -3.7168 -0.2446 C.1 1 noname -0.0269 27 C21 -2.8301 -2.9301 -1.6660 C.3 1 noname 0.0467 28 C22 0.8644 -4.6877 -0.5181 C.2 1 noname -0.0258 29 C23 -4.0820 -3.7883 -1.4737 C.3 1 noname -0.0597 30 C24 2.1262 -4.7241 0.1545 C.2 1 noname 0.0129 31 C25 0.5671 -5.7114 -1.4778 C.2 1 noname -0.0243 32 N5 2.9925 -5.7541 -0.1641 N.2 1 noname -0.2633 33 C26 1.4767 -6.7651 -1.7908 C.2 1 noname -0.0315 34 C27 2.7136 -6.7418 -1.0859 C.2 1 noname 0.0173 35 N6 3.6234 -7.6969 -1.3222 N.3 1 noname -0.1209 36 H1 4.0244 0.2705 6.8435 H 1 noname 0.0452 37 H2 4.4421 2.1002 6.6382 H 1 noname 0.0452 38 H3 2.6686 3.3968 5.5781 H 1 noname 0.0436 39 H4 1.1347 2.3605 5.2071 H 1 noname 0.0436 40 H5 -0.0937 1.3824 5.0746 H 1 noname 0.0631 41 H6 3.2547 2.1067 8.7439 H 1 noname 0.0480 42 H7 1.8177 3.5508 7.6309 H 1 noname 0.0296 43 H8 0.7207 2.0356 7.3758 H 1 noname 0.0296 44 H9 0.6593 -2.1857 1.5819 H 1 noname 0.0657 45 H10 -1.7896 1.0507 3.2733 H 1 noname 0.0629 46 H11 4.3588 -0.8737 3.2398 H 1 noname 0.0535 47 H12 4.1048 -2.0747 1.9509 H 1 noname 0.0535 48 H13 3.1723 -0.5586 1.9509 H 1 noname 0.0535 49 H14 0.8731 -0.1768 9.9491 H 1 noname 0.0394 50 H15 1.7798 1.3265 10.2431 H 1 noname 0.0394 51 H16 0.3954 1.3265 9.1243 H 1 noname 0.0394 52 H17 3.1868 -0.5086 9.9423 H 1 noname 0.0394 53 H18 2.9645 -1.5000 8.4808 H 1 noname 0.0394 54 H19 4.1434 -0.1664 8.4808 H 1 noname 0.0394 55 H20 -4.6439 0.6906 0.4808 H 1 noname 0.1061 56 H21 -2.9412 -2.3920 -2.6074 H 1 noname 0.0329 57 H22 -1.9635 -3.5709 -1.5035 H 1 noname 0.0329 58 H23 -4.2728 -3.9191 -0.4085 H 1 noname 0.0234 59 H24 -4.9358 -3.2946 -1.9378 H 1 noname 0.0234 60 H25 -3.9293 -4.7627 -1.9378 H 1 noname 0.0234 61 H26 2.4218 -3.9814 0.8955 H 1 noname 0.0853 62 H27 -0.3934 -5.6876 -1.9926 H 1 noname 0.0637 63 H28 1.2415 -7.5385 -2.5219 H 1 noname 0.0656 64 H29 3.3329 -8.6601 -1.4113 H 1 noname 0.1257 65 H30 4.5996 -7.4534 -1.4113 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 10 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 16 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 23 26 3 28 24 27 1 29 24 25 1 30 26 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 8 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 12 44 1 48 13 45 1 49 15 46 1 50 15 47 1 51 15 48 1 52 17 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 18 53 1 57 18 54 1 58 22 55 1 59 27 56 1 60 27 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1