@MOLECULE 71587218 45 47 1 SMALL USER_CHARGES @ATOM 1 N1 -1.6668 -2.6028 -2.9051 N.3 1 noname -0.3061 2 N2 -4.1002 -0.9146 0.1032 N.3 1 noname -0.1303 3 C1 -3.9220 -1.3399 -1.3047 C.3 1 noname 0.0172 4 C2 -3.7795 -2.8867 -1.6038 C.3 1 noname -0.0242 5 C3 -2.8714 -0.4816 -2.1196 C.3 1 noname -0.0242 6 C4 -2.1720 -1.2334 -3.2695 C.3 1 noname -0.0006 7 C5 -2.3016 -3.3001 -1.7527 C.3 1 noname -0.0006 8 C6 -4.8255 -1.7383 1.0924 C.3 1 noname 0.0285 9 C7 -4.0157 0.4437 0.3672 C.2 1 noname -0.0341 10 C8 -1.3401 -3.4624 -4.0713 C.3 1 noname -0.0133 11 C9 -4.6887 -1.4582 2.5568 C.2 1 noname -0.0485 12 C10 -2.8419 1.1423 0.7470 C.2 1 noname -0.0676 13 C11 -5.2232 1.1688 0.2590 C.2 1 noname -0.0676 14 C12 -4.1655 -2.4465 3.4411 C.2 1 noname -0.0530 15 C13 -5.1395 -0.2404 3.1260 C.2 1 noname -0.0530 16 C14 -2.8855 2.5335 1.0171 C.2 1 noname -0.0648 17 C15 -5.2916 2.5094 0.6902 C.2 1 noname -0.0648 18 C16 -4.1158 3.2160 1.0039 C.2 1 noname -0.0915 19 C17 -4.0498 -2.2033 4.8237 C.2 1 noname -0.0594 20 C18 -4.8805 0.0601 4.4780 C.2 1 noname -0.0594 21 C19 -4.3808 -0.9370 5.3425 C.2 1 noname -0.0613 22 H1 -4.8825 -1.0839 -1.7694 H 1 noname 0.0472 23 H2 -4.3240 -3.1280 -2.5218 H 1 noname 0.0296 24 H3 -3.3805 0.3913 -2.5466 H 1 noname 0.0296 25 H4 -2.0725 -0.0781 -1.4975 H 1 noname 0.0296 26 H5 -4.1822 -3.5661 -0.8585 H 1 noname 0.0296 27 H6 -2.8996 -1.2677 -4.0881 H 1 noname 0.0431 28 H7 -1.3248 -0.6181 -3.5937 H 1 noname 0.0431 29 H8 -2.2388 -4.3950 -1.7935 H 1 noname 0.0431 30 H9 -1.7659 -3.0113 -0.8448 H 1 noname 0.0431 31 H10 -5.8938 -1.7337 0.8391 H 1 noname 0.0485 32 H11 -4.5117 -2.7646 0.9817 H 1 noname 0.0485 33 H12 -0.9835 -4.4308 -3.7203 H 1 noname 0.0394 34 H13 -2.2329 -3.6031 -4.6805 H 1 noname 0.0394 35 H14 -0.5640 -2.9843 -4.6690 H 1 noname 0.0394 36 H15 -1.9573 0.6463 0.8503 H 1 noname 0.0639 37 H16 -6.0815 0.7172 -0.0814 H 1 noname 0.0639 38 H17 -3.8829 -3.3715 3.0917 H 1 noname 0.0626 39 H18 -5.6777 0.4369 2.5757 H 1 noname 0.0626 40 H19 -2.0309 3.0333 1.2949 H 1 noname 0.0623 41 H20 -6.2077 2.9455 0.8014 H 1 noname 0.0623 42 H21 -4.1743 4.2029 1.2834 H 1 noname 0.0622 43 H22 -3.7249 -2.9555 5.4497 H 1 noname 0.0622 44 H23 -5.0797 0.9915 4.8534 H 1 noname 0.0622 45 H24 -4.2855 -0.7415 6.3464 H 1 noname 0.0622 @BOND 1 1 6 1 2 1 7 1 3 1 10 1 4 2 3 1 5 2 8 1 6 2 9 1 7 3 4 1 8 3 5 1 9 3 22 1 10 4 7 1 11 4 23 1 12 4 26 1 13 5 6 1 14 5 24 1 15 5 25 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 11 1 21 8 31 1 22 8 32 1 23 9 12 2 24 9 13 1 25 10 33 1 26 10 34 1 27 10 35 1 28 11 14 2 29 11 15 1 30 12 16 1 31 12 36 1 32 13 17 2 33 13 37 1 34 14 19 1 35 14 38 1 36 15 20 2 37 15 39 1 38 16 18 2 39 16 40 1 40 17 18 1 41 17 41 1 42 18 42 1 43 19 21 2 44 19 43 1 45 20 21 1 46 20 44 1 47 21 45 1 @SUBSTRUCTURE 1 noname 1