@MOLECULE 115911 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 2.5071 -1.4454 6.0127 O.2 1 noname -0.2921 2 C1 2.2224 -0.4409 5.3253 C.2 1 noname 0.0269 3 N1 2.9160 0.8621 5.5656 N.3 1 noname -0.0645 4 C2 1.2022 -0.5261 4.2714 C.2 1 noname 0.0246 5 C3 3.6827 0.7253 6.8088 C.3 1 noname 0.0218 6 C4 2.0949 2.0507 5.9087 C.3 1 noname 0.0077 7 C5 1.4144 -1.5089 3.2639 C.2 1 noname 0.0466 8 C6 0.0541 0.3241 4.3240 C.2 1 noname -0.0019 9 C7 2.7397 1.0642 7.9770 C.3 1 noname 0.0235 10 C8 1.6975 2.0080 7.3894 C.3 1 noname -0.0229 11 O2 2.5071 -2.3016 3.2753 O.3 1 noname -0.2683 12 C9 0.4330 -1.6215 2.2491 C.2 1 noname 0.0106 13 C10 -0.9045 0.2080 3.2879 C.2 1 noname -0.0298 14 N2 3.4685 1.7096 9.0583 N.3 1 noname -0.3050 15 C11 3.5508 -1.6796 2.5404 C.3 1 noname 0.0423 16 C12 -0.7268 -0.7739 2.2366 C.2 1 noname -0.0055 17 C13 2.5472 2.0184 10.1507 C.3 1 noname -0.0133 18 C14 4.5162 0.8127 9.5433 C.3 1 noname -0.0133 19 C15 -1.7248 -0.9165 1.1876 C.2 1 noname 0.0476 20 N3 -2.7599 -0.0101 1.2438 N.2 1 noname -0.2225 21 C16 -1.7335 -1.9027 0.1317 C.2 1 noname 0.0404 22 C17 -3.8063 0.0253 0.3731 C.2 1 noname 0.0454 23 C18 -0.8746 -2.8775 -0.1454 C.1 1 noname -0.0101 24 C19 -2.8220 -1.8464 -0.7554 C.2 1 noname 0.0369 25 N4 -3.8014 -0.9134 -0.6160 N.2 1 noname -0.2312 26 C20 -0.1272 -3.7784 -0.4417 C.1 1 noname -0.0269 27 C21 -2.9031 -2.8098 -1.8494 C.3 1 noname 0.0467 28 C22 0.7071 -4.7665 -0.7565 C.2 1 noname -0.0258 29 C23 -4.1893 -3.6274 -1.7147 C.3 1 noname -0.0597 30 C24 1.9901 -4.8421 -0.1289 C.2 1 noname 0.0129 31 C25 0.3508 -5.7711 -1.7164 C.2 1 noname -0.0243 32 N5 2.8188 -5.8892 -0.4889 N.2 1 noname -0.2633 33 C26 1.2223 -6.8430 -2.0725 C.2 1 noname -0.0315 34 C27 2.4832 -6.8587 -1.4112 C.2 1 noname 0.0173 35 N6 3.3599 -7.8331 -1.6898 N.3 1 noname -0.1209 36 H1 3.9522 -0.3278 6.8892 H 1 noname 0.0452 37 H2 4.4622 1.4863 6.7744 H 1 noname 0.0452 38 H3 2.7448 2.9154 5.7741 H 1 noname 0.0436 39 H4 1.1779 1.9622 5.3261 H 1 noname 0.0436 40 H5 -0.0867 1.0415 5.1324 H 1 noname 0.0631 41 H6 2.2981 0.1872 8.4502 H 1 noname 0.0480 42 H7 1.8558 2.9983 7.8165 H 1 noname 0.0296 43 H8 0.7214 1.5296 7.4697 H 1 noname 0.0296 44 H9 0.5720 -2.3695 1.4685 H 1 noname 0.0657 45 H10 -1.7714 0.8686 3.2996 H 1 noname 0.0629 46 H11 4.2747 -1.2482 3.2318 H 1 noname 0.0535 47 H12 4.0451 -2.4211 1.9127 H 1 noname 0.0535 48 H13 3.1339 -0.8921 1.9127 H 1 noname 0.0535 49 H14 2.1783 1.0906 10.5881 H 1 noname 0.0394 50 H15 3.0685 2.5974 10.9130 H 1 noname 0.0394 51 H16 1.7079 2.5974 9.7654 H 1 noname 0.0394 52 H17 4.5176 0.8114 10.6333 H 1 noname 0.0394 53 H18 4.3273 -0.1972 9.1791 H 1 noname 0.0394 54 H19 5.4849 1.1550 9.1791 H 1 noname 0.0394 55 H20 -4.6030 0.7637 0.4630 H 1 noname 0.1061 56 H21 -2.9818 -2.2202 -2.7628 H 1 noname 0.0329 57 H22 -2.0638 -3.4914 -1.7113 H 1 noname 0.0329 58 H23 -4.4184 -3.7730 -0.6591 H 1 noname 0.0234 59 H24 -5.0103 -3.0947 -2.1946 H 1 noname 0.0234 60 H25 -4.0555 -4.5969 -2.1946 H 1 noname 0.0234 61 H26 2.3298 -4.1158 0.6094 H 1 noname 0.0853 62 H27 -0.6261 -5.7174 -2.1969 H 1 noname 0.0637 63 H28 0.9425 -7.6017 -2.8034 H 1 noname 0.0656 64 H29 3.0401 -8.7854 -1.7948 H 1 noname 0.1257 65 H30 4.3406 -7.6152 -1.7948 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