@MOLECULE 76969863 70 69 1 SMALL USER_CHARGES @ATOM 1 O1 6.4739 -8.0500 -1.1750 O.3 1 noname 0.0000 2 O2 6.1504 -9.3526 2.6762 O.3 1 noname 0.0000 3 O3 10.2799 -6.5869 -1.2543 O.3 1 noname 0.0000 4 N1 6.7900 -7.1545 -0.2128 N.3 1 noname 0.0000 5 C1 5.6624 -6.2483 -0.0010 C.3 1 noname 0.0000 6 C2 5.3510 -5.5086 -1.3036 C.3 1 noname 0.0000 7 C3 4.1710 -4.5603 -1.0819 C.3 1 noname 0.0000 8 C4 7.0876 -7.8613 1.0319 C.3 1 noname 0.0000 9 C5 7.9618 -6.3855 -0.6287 C.3 1 noname 0.0000 10 C6 3.8595 -3.8206 -2.3845 C.3 1 noname 0.0000 11 C7 2.6795 -2.8723 -2.1629 C.3 1 noname 0.0000 12 C8 2.3680 -2.1326 -3.4655 C.3 1 noname 0.0000 13 C9 5.8613 -8.6661 1.4672 C.3 1 noname 0.0000 14 C10 9.1418 -7.3338 -0.8503 C.3 1 noname 0.0000 15 C11 1.1880 -1.1843 -3.2439 C.3 1 noname 0.0000 16 C12 0.8765 -0.4446 -4.5465 C.3 1 noname 0.0000 17 C13 -0.2263 0.4418 -4.3393 C.2 1 noname 0.0000 18 C14 -0.6739 1.1922 -5.3421 C.2 1 noname 0.0000 19 C15 2.7322 1.1968 -9.2834 C.3 1 noname 0.0000 20 C16 2.8979 0.0110 -10.2361 C.3 1 noname 0.0000 21 C17 -0.0521 1.1126 -6.6274 C.3 1 noname 0.0000 22 C18 1.2433 1.4519 -9.0408 C.3 1 noname 0.0000 23 C19 4.3868 -0.2441 -10.4787 C.3 1 noname 0.0000 24 C20 1.0885 2.5601 -8.1504 C.2 1 noname 0.0000 25 C21 0.4642 2.3966 -6.9874 C.2 1 noname 0.0000 26 C22 4.5524 -1.4298 -11.4314 C.3 1 noname 0.0000 27 H1 4.7888 -6.8216 0.3091 H 1 noname 0.0000 28 H2 5.9173 -5.5263 0.7748 H 1 noname 0.0000 29 H3 5.0961 -6.2306 -2.0794 H 1 noname 0.0000 30 H4 6.2246 -4.9353 -1.6137 H 1 noname 0.0000 31 H5 3.2973 -5.1336 -0.7719 H 1 noname 0.0000 32 H6 4.4258 -3.8383 -0.3061 H 1 noname 0.0000 33 H7 7.7399 -5.8585 -1.5567 H 1 noname 0.0000 34 H8 8.2166 -5.6635 0.1471 H 1 noname 0.0000 35 H9 7.3425 -7.1393 1.8078 H 1 noname 0.0000 36 H10 7.9283 -8.5369 0.8741 H 1 noname 0.0000 37 H11 3.6046 -4.5426 -3.1603 H 1 noname 0.0000 38 H12 4.7331 -3.2473 -2.6946 H 1 noname 0.0000 39 H13 1.8058 -3.4456 -1.8528 H 1 noname 0.0000 40 H14 2.9343 -2.1503 -1.3871 H 1 noname 0.0000 41 H15 2.1132 -2.8546 -4.2413 H 1 noname 0.0000 42 H16 3.2416 -1.5593 -3.7756 H 1 noname 0.0000 43 H17 8.8869 -8.0558 -1.6261 H 1 noname 0.0000 44 H18 9.3637 -7.8608 0.0777 H 1 noname 0.0000 45 H19 5.0207 -7.9905 1.6251 H 1 noname 0.0000 46 H20 5.6065 -9.3881 0.6914 H 1 noname 0.0000 47 H21 0.3144 -1.7576 -2.9338 H 1 noname 0.0000 48 H22 1.4429 -0.4623 -2.4681 H 1 noname 0.0000 49 H23 0.6217 -1.1666 -5.3223 H 1 noname 0.0000 50 H24 1.7502 0.1288 -4.8566 H 1 noname 0.0000 51 H25 11.0357 -7.1944 -1.3962 H 1 noname 0.0000 52 H26 5.3649 -9.8681 2.9550 H 1 noname 0.0000 53 H27 -0.6568 0.4968 -3.4495 H 1 noname 0.0000 54 H28 -1.4374 1.8058 -5.1987 H 1 noname 0.0000 55 H29 3.1856 2.0840 -9.7254 H 1 noname 0.0000 56 H30 3.2216 0.9724 -8.3356 H 1 noname 0.0000 57 H31 2.4085 0.2354 -11.1839 H 1 noname 0.0000 58 H32 2.4445 -0.8762 -9.7941 H 1 noname 0.0000 59 H33 0.7539 1.6762 -9.9886 H 1 noname 0.0000 60 H34 0.7899 0.5647 -8.5988 H 1 noname 0.0000 61 H35 -0.7870 0.7960 -7.3675 H 1 noname 0.0000 62 H36 0.7631 0.3899 -6.5926 H 1 noname 0.0000 63 H37 4.8402 0.6431 -10.9206 H 1 noname 0.0000 64 H38 4.8761 -0.4684 -9.5309 H 1 noname 0.0000 65 H39 1.4460 3.4491 -8.3996 H 1 noname 0.0000 66 H40 0.3571 3.1639 -6.3710 H 1 noname 0.0000 67 H41 5.6132 -1.6116 -11.6042 H 1 noname 0.0000 68 H42 4.0631 -1.2055 -12.3792 H 1 noname 0.0000 69 H43 4.0990 -2.3171 -10.9894 H 1 noname 0.0000 70 H44 6.2744 -7.5763 -2.0094 H 1 noname 0.0000 @BOND 1 1 4 1 2 1 70 1 3 2 13 1 4 2 52 1 5 3 14 1 6 3 51 1 7 4 5 1 8 4 8 1 9 4 9 1 10 5 6 1 11 5 27 1 12 5 28 1 13 6 7 1 14 6 29 1 15 6 30 1 16 7 10 1 17 7 31 1 18 7 32 1 19 8 13 1 20 8 35 1 21 8 36 1 22 9 14 1 23 9 33 1 24 9 34 1 25 10 11 1 26 10 37 1 27 10 38 1 28 11 12 1 29 11 39 1 30 11 40 1 31 12 15 1 32 12 41 1 33 12 42 1 34 13 45 1 35 13 46 1 36 14 43 1 37 14 44 1 38 15 16 1 39 15 47 1 40 15 48 1 41 16 17 1 42 16 49 1 43 16 50 1 44 17 18 2 45 17 53 1 46 18 21 1 47 18 54 1 48 19 20 1 49 19 22 1 50 19 55 1 51 19 56 1 52 20 23 1 53 20 57 1 54 20 58 1 55 21 25 1 56 21 61 1 57 21 62 1 58 22 24 1 59 22 59 1 60 22 60 1 61 23 26 1 62 23 63 1 63 23 64 1 64 24 25 2 65 24 65 1 66 25 66 1 67 26 67 1 68 26 68 1 69 26 69 1 @SUBSTRUCTURE 1 noname 1