@MOLECULE 101235373 69 74 1 SMALL USER_CHARGES @ATOM 1 N1 3.3190 3.3028 3.1440 N.3 1 noname -0.2965 2 C1 2.9352 5.3044 0.5386 C.3 1 noname -0.0247 3 C2 3.6882 3.9836 0.8981 C.3 1 noname -0.0159 4 C3 1.5430 4.6176 0.2896 C.3 1 noname -0.0307 5 C4 2.6986 3.1881 1.8127 C.3 1 noname 0.0139 6 C5 1.2900 3.8555 1.6269 C.3 1 noname -0.0335 7 C6 0.5810 5.4948 -0.5841 C.3 1 noname -0.0308 8 C7 5.0717 4.1023 1.5909 C.3 1 noname -0.0237 9 C8 1.3251 5.7139 -1.9829 C.3 1 noname -0.0285 10 C9 4.7706 3.6508 3.0542 C.3 1 noname 0.0128 11 C10 3.5923 5.9894 -0.6967 C.3 1 noname -0.0469 12 C11 2.5561 6.6382 -1.6528 C.3 1 noname -0.0488 13 C12 2.9397 6.4535 1.6160 C.3 1 noname -0.0590 14 C13 0.3801 6.0730 -3.2381 C.3 1 noname -0.0044 15 C14 -0.8038 4.8388 -0.7776 C.3 1 noname -0.0310 16 C15 4.9667 4.7017 4.1829 C.3 1 noname -0.0369 17 C16 3.0003 2.3353 4.2387 C.3 1 noname 0.0014 18 C17 6.1850 3.2857 0.8681 C.3 1 noname -0.0607 19 C18 3.6867 2.7854 5.5698 C.3 1 noname -0.0313 20 C19 4.5070 4.1255 5.5632 C.3 1 noname -0.0480 21 C20 -1.0528 6.1641 -2.8252 C.2 1 noname -0.0624 22 C21 0.2813 4.9634 -4.3725 C.3 1 noname -0.0400 23 C22 -1.5702 5.5924 -1.7098 C.2 1 noname -0.0693 24 C23 0.9024 7.3243 -4.0342 C.3 1 noname -0.0553 25 C24 -0.8586 5.0965 -5.4466 C.3 1 noname -0.0339 26 C25 4.6082 1.6695 6.0804 C.3 1 noname -0.0613 27 C26 -2.0017 6.5339 -3.7287 C.2 1 noname -0.0659 28 C27 -1.9324 5.9810 -4.9728 C.2 1 noname -0.0757 29 H1 3.7759 3.4003 -0.0395 H 1 noname 0.0327 30 H2 1.6181 3.7460 -0.3784 H 1 noname 0.0312 31 H3 2.6248 2.1444 1.4876 H 1 noname 0.0470 32 H4 0.5393 3.0814 1.4676 H 1 noname 0.0286 33 H5 1.0862 4.5562 2.4366 H 1 noname 0.0286 34 H6 0.3805 6.4481 -0.0766 H 1 noname 0.0312 35 H7 5.4400 5.1308 1.5313 H 1 noname 0.0319 36 H8 1.7971 4.7789 -2.2970 H 1 noname 0.0314 37 H9 5.4104 2.7928 3.3048 H 1 noname 0.0470 38 H10 4.1847 5.2574 -1.2456 H 1 noname 0.0272 39 H11 4.3152 6.7361 -0.3682 H 1 noname 0.0272 40 H12 2.2020 7.5752 -1.2230 H 1 noname 0.0270 41 H13 3.0914 6.8732 -2.5728 H 1 noname 0.0270 42 H14 2.3820 7.3097 1.2364 H 1 noname 0.0236 43 H15 2.4732 6.0936 2.5331 H 1 noname 0.0236 44 H16 3.9671 6.7524 1.8242 H 1 noname 0.0236 45 H17 -1.3262 4.8042 0.1784 H 1 noname 0.0313 46 H18 -0.6104 3.8615 -1.2199 H 1 noname 0.0313 47 H19 4.3878 5.5958 3.9514 H 1 noname 0.0283 48 H20 6.0080 5.0192 4.2388 H 1 noname 0.0283 49 H21 1.9208 2.2926 4.3829 H 1 noname 0.0433 50 H22 3.2731 1.3033 4.0181 H 1 noname 0.0433 51 H23 7.1287 3.4086 1.3995 H 1 noname 0.0234 52 H24 5.9106 2.2309 0.8539 H 1 noname 0.0234 53 H25 6.2942 3.6465 -0.1546 H 1 noname 0.0234 54 H26 2.8972 2.8897 6.3063 H 1 noname 0.0313 55 H27 3.9574 4.8906 6.1115 H 1 noname 0.0270 56 H28 5.4014 3.9071 6.1467 H 1 noname 0.0270 57 H29 0.2334 3.9765 -3.9122 H 1 noname 0.0279 58 H30 1.2357 4.9360 -4.8983 H 1 noname 0.0279 59 H31 -2.5378 5.7061 -1.5338 H 1 noname 0.0579 60 H32 0.2336 7.5278 -4.8706 H 1 noname 0.0239 61 H33 0.9307 8.1900 -3.3726 H 1 noname 0.0239 62 H34 1.9049 7.1224 -4.4114 H 1 noname 0.0239 63 H35 -1.2694 4.1107 -5.6646 H 1 noname 0.0310 64 H36 -0.4923 5.5078 -6.3873 H 1 noname 0.0310 65 H37 5.0843 1.9874 7.0080 H 1 noname 0.0234 66 H38 4.0218 0.7691 6.2631 H 1 noname 0.0234 67 H39 5.3732 1.4595 5.3328 H 1 noname 0.0234 68 H40 -2.7141 7.1791 -3.4915 H 1 noname 0.0622 69 H41 -2.6629 6.1917 -5.6069 H 1 noname 0.0575 @BOND 1 1 5 1 2 1 10 1 3 1 17 1 4 2 3 1 5 2 4 1 6 2 11 1 7 2 13 1 8 3 5 1 9 3 8 1 10 3 29 1 11 4 6 1 12 4 7 1 13 4 30 1 14 5 6 1 15 5 31 1 16 6 32 1 17 6 33 1 18 7 9 1 19 7 15 1 20 7 34 1 21 8 10 1 22 8 18 1 23 8 35 1 24 9 12 1 25 9 14 1 26 9 36 1 27 10 16 1 28 10 37 1 29 11 12 1 30 11 38 1 31 11 39 1 32 12 40 1 33 12 41 1 34 13 42 1 35 13 43 1 36 13 44 1 37 14 21 1 38 14 22 1 39 14 24 1 40 15 23 1 41 15 45 1 42 15 46 1 43 16 20 1 44 16 47 1 45 16 48 1 46 17 19 1 47 17 49 1 48 17 50 1 49 18 51 1 50 18 52 1 51 18 53 1 52 19 20 1 53 19 26 1 54 19 54 1 55 20 55 1 56 20 56 1 57 21 23 2 58 21 27 1 59 22 25 1 60 22 57 1 61 22 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 24 62 1 66 25 28 1 67 25 63 1 68 25 64 1 69 26 65 1 70 26 66 1 71 26 67 1 72 27 28 2 73 27 68 1 74 28 69 1 @SUBSTRUCTURE 1 noname 1