@MOLECULE 91663272 79 79 1 SMALL USER_CHARGES @ATOM 1 O1 3.6860 -2.8359 -0.4475 O.3 1 noname 0.0000 2 N1 1.2987 -0.2610 -1.5688 N.3 1 noname 0.0000 3 N2 0.0413 -0.0431 0.1336 N.2 1 noname 0.0000 4 C1 1.8777 0.8214 -0.8813 C.3 1 noname 0.0000 5 C2 0.2471 -0.7107 -0.9311 C.2 1 noname 0.0000 6 C3 2.2822 -1.3343 -1.7045 C.3 1 noname 0.0000 7 C4 0.9518 0.1197 -2.9370 C.3 1 noname 0.0000 8 C5 0.9550 0.9567 0.3373 C.3 1 noname 0.0000 9 C6 -0.5617 -1.8047 -1.3713 C.3 1 noname 0.0000 10 C7 -1.9979 -1.3229 -1.5863 C.3 1 noname 0.0000 11 C8 2.7308 -1.7935 -0.3157 C.3 1 noname 0.0000 12 C9 -0.0487 1.2768 -2.9063 C.3 1 noname 0.0000 13 C10 -2.8634 -2.4935 -2.0573 C.3 1 noname 0.0000 14 C11 -4.2995 -2.0117 -2.2722 C.3 1 noname 0.0000 15 C12 -5.1650 -3.1822 -2.7432 C.3 1 noname 0.0000 16 C13 -6.6012 -2.7005 -2.9582 C.3 1 noname 0.0000 17 C14 -7.4666 -3.8710 -3.4292 C.3 1 noname 0.0000 18 C15 -8.9028 -3.3893 -3.6441 C.3 1 noname 0.0000 19 C16 -9.7682 -4.5598 -4.1151 C.3 1 noname 0.0000 20 C17 -11.2044 -4.0781 -4.3301 C.3 1 noname 0.0000 21 C18 -12.0698 -5.2486 -4.8011 C.3 1 noname 0.0000 22 C19 -13.5060 -4.7669 -5.0160 C.3 1 noname 0.0000 23 C20 -14.3714 -5.9374 -5.4870 C.3 1 noname 0.0000 24 C21 -15.8076 -5.4557 -5.7020 C.3 1 noname 0.0000 25 C22 -16.6731 -6.6262 -6.1730 C.3 1 noname 0.0000 26 C23 -18.1093 -6.1444 -6.3879 C.3 1 noname 0.0000 27 C24 -18.9747 -7.3149 -6.8589 C.3 1 noname 0.0000 28 C25 -18.6655 -5.5959 -5.0724 C.3 1 noname 0.0000 29 H1 1.8058 1.7207 -1.4930 H 1 noname 0.0000 30 H2 2.8857 0.5614 -0.5583 H 1 noname 0.0000 31 H3 1.8336 -2.1728 -2.2372 H 1 noname 0.0000 32 H4 3.1443 -0.9687 -2.2624 H 1 noname 0.0000 33 H5 0.5058 -0.7327 -3.4494 H 1 noname 0.0000 34 H6 1.8519 0.4317 -3.4667 H 1 noname 0.0000 35 H7 0.4502 1.9222 0.3054 H 1 noname 0.0000 36 H8 1.4630 0.7969 1.2884 H 1 noname 0.0000 37 H9 -0.5514 -2.5910 -0.6165 H 1 noname 0.0000 38 H10 -0.1655 -2.1954 -2.3085 H 1 noname 0.0000 39 H11 -2.3942 -0.9322 -0.6490 H 1 noname 0.0000 40 H12 -2.0083 -0.5366 -2.3411 H 1 noname 0.0000 41 H13 1.8688 -2.1590 0.2422 H 1 noname 0.0000 42 H14 3.1794 -0.9549 0.2169 H 1 noname 0.0000 43 H15 -0.3074 1.5607 -3.9264 H 1 noname 0.0000 44 H16 -0.9489 0.9648 -2.3767 H 1 noname 0.0000 45 H17 0.3972 2.1293 -2.3939 H 1 noname 0.0000 46 H18 -2.8530 -3.2798 -1.3025 H 1 noname 0.0000 47 H19 -2.4671 -2.8842 -2.9945 H 1 noname 0.0000 48 H20 -4.6958 -1.6210 -1.3350 H 1 noname 0.0000 49 H21 -4.3099 -1.2254 -3.0270 H 1 noname 0.0000 50 H22 -5.1546 -3.9685 -1.9884 H 1 noname 0.0000 51 H23 -4.7687 -3.5730 -3.6804 H 1 noname 0.0000 52 H24 -6.9974 -2.3097 -2.0209 H 1 noname 0.0000 53 H25 -6.6115 -1.9142 -3.7130 H 1 noname 0.0000 54 H26 3.9734 -3.1300 0.4420 H 1 noname 0.0000 55 H27 -7.4562 -4.6573 -2.6744 H 1 noname 0.0000 56 H28 -7.0703 -4.2618 -4.3664 H 1 noname 0.0000 57 H29 -9.2990 -2.9985 -2.7069 H 1 noname 0.0000 58 H30 -8.9131 -2.6030 -4.3989 H 1 noname 0.0000 59 H31 -9.7578 -5.3461 -3.3603 H 1 noname 0.0000 60 H32 -9.3719 -4.9506 -5.0523 H 1 noname 0.0000 61 H33 -11.6007 -3.6873 -3.3928 H 1 noname 0.0000 62 H34 -11.2148 -3.2918 -5.0849 H 1 noname 0.0000 63 H35 -12.0595 -6.0349 -4.0463 H 1 noname 0.0000 64 H36 -11.6736 -5.6394 -5.7383 H 1 noname 0.0000 65 H37 -13.9023 -4.3761 -4.0788 H 1 noname 0.0000 66 H38 -13.5164 -3.9806 -5.7708 H 1 noname 0.0000 67 H39 -14.3611 -6.7237 -4.7322 H 1 noname 0.0000 68 H40 -13.9752 -6.3282 -6.4242 H 1 noname 0.0000 69 H41 -16.2039 -5.0649 -4.7647 H 1 noname 0.0000 70 H42 -15.8180 -4.6693 -6.4568 H 1 noname 0.0000 71 H43 -16.6627 -7.4125 -5.4182 H 1 noname 0.0000 72 H44 -16.2768 -7.0169 -7.1102 H 1 noname 0.0000 73 H45 -18.1196 -5.3581 -7.1427 H 1 noname 0.0000 74 H46 -19.9978 -6.9718 -7.0120 H 1 noname 0.0000 75 H47 -18.9643 -8.1013 -6.1041 H 1 noname 0.0000 76 H48 -18.5784 -7.7057 -7.7961 H 1 noname 0.0000 77 H49 -19.6886 -5.2527 -5.2255 H 1 noname 0.0000 78 H50 -18.6551 -6.3822 -4.3176 H 1 noname 0.0000 79 H51 -18.0489 -4.7620 -4.7368 H 1 noname 0.0000 @BOND 1 1 11 1 2 1 54 1 3 2 4 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 5 2 8 3 8 1 9 4 8 1 10 4 29 1 11 4 30 1 12 5 9 1 13 6 11 1 14 6 31 1 15 6 32 1 16 7 12 1 17 7 33 1 18 7 34 1 19 8 35 1 20 8 36 1 21 9 10 1 22 9 37 1 23 9 38 1 24 10 13 1 25 10 39 1 26 10 40 1 27 11 41 1 28 11 42 1 29 12 43 1 30 12 44 1 31 12 45 1 32 13 14 1 33 13 46 1 34 13 47 1 35 14 15 1 36 14 48 1 37 14 49 1 38 15 16 1 39 15 50 1 40 15 51 1 41 16 17 1 42 16 52 1 43 16 53 1 44 17 18 1 45 17 55 1 46 17 56 1 47 18 19 1 48 18 57 1 49 18 58 1 50 19 20 1 51 19 59 1 52 19 60 1 53 20 21 1 54 20 61 1 55 20 62 1 56 21 22 1 57 21 63 1 58 21 64 1 59 22 23 1 60 22 65 1 61 22 66 1 62 23 24 1 63 23 67 1 64 23 68 1 65 24 25 1 66 24 69 1 67 24 70 1 68 25 26 1 69 25 71 1 70 25 72 1 71 26 27 1 72 26 28 1 73 26 73 1 74 27 74 1 75 27 75 1 76 27 76 1 77 28 77 1 78 28 78 1 79 28 79 1 @SUBSTRUCTURE 1 noname 1