@MOLECULE 245509 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 5.3626 -2.2574 1.2955 O.2 1 noname -0.2510 2 C1 4.3178 -1.5731 1.3459 C.2 1 noname 0.1303 3 N1 3.9772 -0.6228 0.4351 N.3 1 noname -0.1045 4 N2 3.3862 -1.6810 2.3062 N.3 1 noname -0.1055 5 C2 2.7768 -0.1173 0.8334 C.2 1 noname 0.0296 6 C3 4.7471 -0.2078 -0.7198 C.3 1 noname 0.0279 7 C4 2.4436 -0.7746 2.0198 C.2 1 noname 0.0324 8 C5 3.3981 -2.5717 3.3992 C.3 1 noname 0.0008 9 C6 1.9081 0.8657 0.3004 C.2 1 noname 0.0152 10 C7 5.5607 1.1107 -0.4500 C.3 1 noname -0.0129 11 C8 5.4460 -1.3439 -1.5500 C.3 1 noname -0.0129 12 C9 1.2861 -0.4643 2.7593 C.2 1 noname 0.0271 13 C10 0.7471 1.2028 1.0970 C.2 1 noname 0.0415 14 C11 2.0880 1.5054 -0.9471 C.2 1 noname -0.0108 15 C12 6.9313 1.1513 -1.1826 C.3 1 noname 0.0482 16 C13 6.9645 -1.3938 -1.2212 C.3 1 noname 0.0482 17 N3 0.5016 0.5309 2.2566 N.2 1 noname -0.2398 18 C14 -0.1806 2.2032 0.7130 C.2 1 noname -0.0078 19 C15 1.1570 2.4971 -1.3966 C.2 1 noname -0.0326 20 O2 7.6673 -0.1100 -1.1520 O.3 1 noname -0.3811 21 C16 0.0555 2.8358 -0.5379 C.2 1 noname -0.0274 22 C17 1.3316 3.1153 -2.6974 C.2 1 noname -0.0208 23 C18 2.6330 3.3378 -3.2596 C.2 1 noname 0.0165 24 C19 0.1871 3.5049 -3.4739 C.2 1 noname -0.0199 25 N4 2.7219 3.9168 -4.4962 N.2 1 noname -0.2232 26 C20 0.2777 4.1015 -4.7510 C.2 1 noname 0.0074 27 C21 1.6101 4.2975 -5.2037 C.2 1 noname 0.0575 28 O3 1.8135 4.8832 -6.4050 O.3 1 noname -0.2422 29 C22 1.9725 6.2678 -6.1435 C.3 1 noname 0.0563 30 C23 2.3690 6.8383 -7.4864 C.3 1 noname -0.0161 31 C24 2.4395 8.3737 -7.4170 C.3 1 noname 0.0004 32 N5 2.5106 8.9658 -8.7311 N.3 1 noname -0.3031 33 C25 2.9695 10.3861 -8.6390 C.3 1 noname -0.0018 34 C26 1.2946 8.6430 -9.5542 C.3 1 noname -0.0018 35 C27 2.3745 11.3121 -9.7584 C.3 1 noname -0.0403 36 C28 0.2274 9.7605 -9.5304 C.3 1 noname -0.0403 37 C29 0.8388 11.0959 -10.0099 C.3 1 noname -0.0509 38 H1 3.9207 0.0511 -1.3817 H 1 noname 0.0478 39 H2 3.3941 -3.5979 3.0317 H 1 noname 0.0404 40 H3 4.2947 -2.4029 3.9958 H 1 noname 0.0404 41 H4 2.5148 -2.4029 4.0151 H 1 noname 0.0404 42 H5 4.9729 1.9227 -0.8781 H 1 noname 0.0306 43 H6 5.7949 1.1100 0.6146 H 1 noname 0.0306 44 H7 5.0251 -2.2890 -1.2071 H 1 noname 0.0306 45 H8 5.3670 -1.0610 -2.5997 H 1 noname 0.0306 46 H9 1.0088 -0.9733 3.6824 H 1 noname 0.0857 47 H10 2.9454 1.2339 -1.5630 H 1 noname 0.0636 48 H11 6.7216 1.3196 -2.2389 H 1 noname 0.0566 49 H12 7.5635 1.8498 -0.6345 H 1 noname 0.0566 50 H13 7.0474 -1.7940 -0.2108 H 1 noname 0.0566 51 H14 7.4425 -1.9109 -2.0532 H 1 noname 0.0566 52 H15 -1.0279 2.4709 1.3441 H 1 noname 0.0645 53 H16 -0.6387 3.6150 -0.8525 H 1 noname 0.0629 54 H17 3.5557 3.0666 -2.7465 H 1 noname 0.0846 55 H18 -0.8111 3.3377 -3.0693 H 1 noname 0.0631 56 H19 -0.5993 4.3843 -5.3332 H 1 noname 0.0667 57 H20 0.9915 6.6559 -5.8692 H 1 noname 0.0573 58 H21 2.8107 6.3686 -5.4541 H 1 noname 0.0573 59 H22 3.3809 6.4835 -7.6822 H 1 noname 0.0303 60 H23 1.5614 6.5892 -8.1747 H 1 noname 0.0303 61 H24 1.4969 8.7254 -6.9976 H 1 noname 0.0431 62 H25 3.3817 8.6361 -6.9358 H 1 noname 0.0431 63 H26 2.5764 10.7478 -7.6888 H 1 noname 0.0430 64 H27 4.0463 10.3451 -8.8032 H 1 noname 0.0430 65 H28 1.6496 8.5763 -10.5826 H 1 noname 0.0430 66 H29 0.8428 7.7738 -9.0761 H 1 noname 0.0430 67 H30 2.4747 12.3314 -9.3855 H 1 noname 0.0279 68 H31 2.8720 11.0186 -10.6828 H 1 noname 0.0279 69 H32 -0.5299 9.4836 -10.2638 H 1 noname 0.0279 70 H33 -0.0514 9.9028 -8.4863 H 1 noname 0.0279 71 H34 0.3368 11.8602 -9.4166 H 1 noname 0.0267 72 H35 0.7209 11.0822 -11.0934 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 6 38 1 44 8 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 14 47 1 53 15 48 1 54 15 49 1 55 16 50 1 56 16 51 1 57 18 52 1 58 21 53 1 59 23 54 1 60 24 55 1 61 26 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 @SUBSTRUCTURE 1 noname 1