@MOLECULE 91799747 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.5731 1.3073 -0.1280 O.3 1 noname -0.3924 2 O2 -3.2270 0.9369 1.0644 O.3 1 noname -0.3927 3 N1 5.5341 1.8905 -5.1919 N.3 1 noname -0.2965 4 C1 4.5328 0.6359 -2.3479 C.3 1 noname 0.0013 5 C2 5.1296 1.9974 -2.8619 C.3 1 noname -0.0135 6 C3 3.0565 0.9770 -2.8138 C.3 1 noname -0.0283 7 C4 4.4638 2.2551 -4.2518 C.3 1 noname 0.0140 8 C5 2.0700 0.0371 -2.0544 C.3 1 noname -0.0306 9 C6 3.1798 1.3601 -4.3188 C.3 1 noname -0.0334 10 C7 6.6744 2.0788 -3.0229 C.3 1 noname -0.0236 11 C8 2.0474 0.5100 -0.5478 C.3 1 noname -0.0264 12 C9 4.7082 0.3680 -0.7740 C.3 1 noname 0.0604 13 C10 6.8871 1.9881 -4.5671 C.3 1 noname 0.0128 14 C11 3.4379 0.2571 0.0939 C.3 1 noname -0.0225 15 C12 0.7192 0.1974 0.2734 C.3 1 noname -0.0082 16 C13 5.0941 -0.6642 -3.0741 C.3 1 noname -0.0566 17 C14 0.6915 -0.0174 -2.7137 C.3 1 noname -0.0313 18 C15 7.6540 0.7420 -5.0889 C.3 1 noname -0.0369 19 C16 5.4792 2.2831 -6.6269 C.3 1 noname 0.0014 20 C17 7.2841 3.3517 -2.3758 C.3 1 noname -0.0607 21 C18 -0.3281 -0.4937 -0.5406 C.2 1 noname -0.0720 22 C19 6.6456 1.6197 -7.4221 C.3 1 noname -0.0313 23 C20 0.1072 1.5459 0.8782 C.3 1 noname -0.0414 24 C21 7.5983 0.6413 -6.6465 C.3 1 noname -0.0480 25 C22 -0.2798 -0.6633 -1.8658 C.2 1 noname -0.0777 26 C23 0.8754 -0.6411 1.5824 C.3 1 noname -0.0556 27 C24 -1.7106 -0.5941 -0.0956 C.3 1 noname -0.0052 28 C25 -1.2145 2.0523 0.2068 C.3 1 noname -0.0258 29 C26 -2.2619 0.8766 0.0244 C.3 1 noname 0.0579 30 C27 7.5064 2.7285 -8.0445 C.3 1 noname -0.0613 31 H1 4.7662 2.7814 -2.1679 H 1 noname 0.0328 32 H2 2.7055 1.9800 -2.4959 H 1 noname 0.0313 33 H3 4.1767 3.3062 -4.3448 H 1 noname 0.0470 34 H4 2.3747 -1.0036 -2.1365 H 1 noname 0.0312 35 H5 2.3255 1.9715 -4.6093 H 1 noname 0.0286 36 H6 3.3596 0.4742 -4.9279 H 1 noname 0.0286 37 H7 7.1450 1.2487 -2.4910 H 1 noname 0.0319 38 H8 2.1380 1.5943 -0.5660 H 1 noname 0.0315 39 H9 5.1634 -0.6141 -0.5444 H 1 noname 0.0606 40 H10 7.4359 2.8693 -4.9314 H 1 noname 0.0470 41 H11 3.4316 -0.7043 0.6076 H 1 noname 0.0296 42 H12 3.5468 0.9588 0.9209 H 1 noname 0.0296 43 H13 4.6219 -1.5500 -2.6494 H 1 noname 0.0237 44 H14 4.8719 -0.6096 -4.1398 H 1 noname 0.0237 45 H15 6.1730 -0.7234 -2.9304 H 1 noname 0.0237 46 H16 0.3580 0.9947 -2.9428 H 1 noname 0.0313 47 H17 0.7232 -0.4941 -3.6935 H 1 noname 0.0313 48 H18 7.2242 -0.1589 -4.6509 H 1 noname 0.0283 49 H19 8.6880 0.7582 -4.7443 H 1 noname 0.0283 50 H20 4.5256 1.9710 -7.0528 H 1 noname 0.0433 51 H21 5.5436 3.3658 -6.7347 H 1 noname 0.0433 52 H22 8.3644 3.3513 -2.5212 H 1 noname 0.0234 53 H23 6.8549 4.2380 -2.8430 H 1 noname 0.0234 54 H24 7.0611 3.3593 -1.3088 H 1 noname 0.0234 55 H25 6.1895 1.0641 -8.2411 H 1 noname 0.0313 56 H26 -0.0532 1.4236 1.9494 H 1 noname 0.0276 57 H27 0.8585 2.3334 0.8199 H 1 noname 0.0276 58 H28 7.3781 -0.3861 -6.9366 H 1 noname 0.0270 59 H29 8.5946 0.8641 -7.0284 H 1 noname 0.0270 60 H30 -0.9452 -1.2633 -2.2868 H 1 noname 0.0575 61 H31 -0.1025 -0.7814 2.0428 H 1 noname 0.0239 62 H32 1.3067 -1.6129 1.3421 H 1 noname 0.0239 63 H33 1.5311 -0.1140 2.2755 H 1 noname 0.0239 64 H34 5.6377 1.0898 0.8254 H 1 noname 0.2104 65 H35 -2.2924 -1.1407 -0.8378 H 1 noname 0.0339 66 H36 -1.7252 -1.0169 0.9089 H 1 noname 0.0339 67 H37 -1.6547 2.8394 0.8191 H 1 noname 0.0293 68 H38 -0.9520 2.4045 -0.7908 H 1 noname 0.0293 69 H39 -2.7861 1.1119 -0.9018 H 1 noname 0.0603 70 H40 8.3271 2.2802 -8.6044 H 1 noname 0.0234 71 H41 6.8940 3.3299 -8.7164 H 1 noname 0.0234 72 H42 7.9091 3.3625 -7.2546 H 1 noname 0.0234 73 H43 -3.9660 0.3266 0.8600 H 1 noname 0.2104 @BOND 1 12 1 1 2 1 64 1 3 29 2 1 4 2 73 1 5 3 7 1 6 3 13 1 7 3 19 1 8 4 5 1 9 4 6 1 10 4 12 1 11 4 16 1 12 5 7 1 13 5 10 1 14 5 31 1 15 6 8 1 16 6 9 1 17 6 32 1 18 7 9 1 19 7 33 1 20 8 11 1 21 8 17 1 22 8 34 1 23 9 35 1 24 9 36 1 25 10 13 1 26 10 20 1 27 10 37 1 28 11 14 1 29 11 15 1 30 11 38 1 31 12 14 1 32 12 39 1 33 13 18 1 34 13 40 1 35 14 41 1 36 14 42 1 37 15 21 1 38 15 23 1 39 15 26 1 40 16 43 1 41 16 44 1 42 16 45 1 43 17 25 1 44 17 46 1 45 17 47 1 46 18 24 1 47 18 48 1 48 18 49 1 49 19 22 1 50 19 50 1 51 19 51 1 52 20 52 1 53 20 53 1 54 20 54 1 55 21 25 2 56 21 27 1 57 22 24 1 58 22 30 1 59 22 55 1 60 23 28 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 26 61 1 67 26 62 1 68 26 63 1 69 27 29 1 70 27 65 1 71 27 66 1 72 28 29 1 73 28 67 1 74 28 68 1 75 29 69 1 76 30 70 1 77 30 71 1 78 30 72 1 @SUBSTRUCTURE 1 noname 1