@MOLECULE 91617713 71 74 1 SMALL USER_CHARGES @ATOM 1 N1 -7.3186 10.5590 3.8936 N.3 1 noname -0.3063 2 N2 -3.9580 2.9086 -3.5211 N.3 1 noname -0.3060 3 C1 -5.0405 8.6500 2.8280 C.3 1 noname -0.0251 4 C2 -4.0387 8.4202 1.6257 C.3 1 noname -0.0322 5 C3 -3.7137 6.8718 1.4638 C.3 1 noname -0.0309 6 C4 -5.0844 6.1993 0.9748 C.3 1 noname -0.0288 7 C5 -5.2738 10.1907 2.5808 C.3 1 noname -0.0203 8 C6 -4.9448 4.9184 -0.0098 C.3 1 noname -0.0084 9 C7 -6.3170 7.7310 2.7248 C.3 1 noname -0.0469 10 C8 -2.9977 9.5590 1.7488 C.3 1 noname -0.0493 11 C9 -6.0589 6.2539 2.2238 C.3 1 noname -0.0488 12 C10 -3.8748 10.7590 2.2030 C.3 1 noname -0.0481 13 C11 -2.4758 6.5687 0.5831 C.3 1 noname -0.0313 14 C12 -4.4543 8.3110 4.2582 C.3 1 noname -0.0590 15 C13 -3.5248 4.5368 -0.2767 C.2 1 noname -0.0726 16 C14 -5.9721 11.0712 3.6446 C.3 1 noname 0.0095 17 C15 -5.6791 5.1177 -1.4157 C.3 1 noname -0.0423 18 C16 -2.4362 5.2360 0.0614 C.2 1 noname -0.0781 19 C17 -5.7033 3.6871 0.5536 C.3 1 noname -0.0556 20 C18 -3.1779 3.5118 -1.2539 C.3 1 noname -0.0158 21 C19 -4.7560 5.0986 -2.7053 C.3 1 noname -0.0364 22 C20 -3.6089 4.0396 -2.6630 C.3 1 noname 0.0128 23 C21 -5.1652 11.0374 4.9442 C.3 1 noname -0.0493 24 C22 -8.0896 10.5913 2.6519 C.3 1 noname -0.0133 25 C23 -7.9784 11.3909 4.8987 C.3 1 noname -0.0133 26 C24 -2.7989 2.0291 -3.6638 C.3 1 noname -0.0133 27 C25 -5.0636 2.1641 -2.9205 C.3 1 noname -0.0133 28 H1 -4.4922 8.6867 0.6474 H 1 noname 0.0311 29 H2 -3.4047 6.4779 2.4427 H 1 noname 0.0312 30 H3 -5.6204 6.8968 0.3224 H 1 noname 0.0314 31 H4 -5.9160 10.2741 1.6920 H 1 noname 0.0324 32 H5 -7.0574 8.2083 2.0828 H 1 noname 0.0272 33 H6 -6.8069 7.6946 3.6979 H 1 noname 0.0272 34 H7 -2.5728 9.7704 0.7675 H 1 noname 0.0270 35 H8 -2.2707 9.3158 2.5236 H 1 noname 0.0270 36 H9 -7.0090 5.7871 1.9641 H 1 noname 0.0270 37 H10 -5.5902 5.6675 3.0141 H 1 noname 0.0270 38 H11 -3.9798 11.4648 1.3789 H 1 noname 0.0270 39 H12 -3.3863 11.2390 3.0510 H 1 noname 0.0270 40 H13 -2.4316 7.2824 -0.2396 H 1 noname 0.0313 41 H14 -1.5508 6.7806 1.1194 H 1 noname 0.0313 42 H15 -5.2142 8.5000 5.0164 H 1 noname 0.0236 43 H16 -4.1611 7.2617 4.2913 H 1 noname 0.0236 44 H17 -3.5839 8.9378 4.4520 H 1 noname 0.0236 45 H18 -6.0349 12.0974 3.2826 H 1 noname 0.0467 46 H19 -6.4679 4.3731 -1.5225 H 1 noname 0.0276 47 H20 -6.2257 6.0605 -1.3926 H 1 noname 0.0276 48 H21 -1.5516 4.8073 -0.0559 H 1 noname 0.0575 49 H22 -5.5895 2.8461 -0.1304 H 1 noname 0.0239 50 H23 -6.7609 3.9289 0.6592 H 1 noname 0.0239 51 H24 -5.2922 3.4215 1.5275 H 1 noname 0.0239 52 H25 -3.7220 2.5949 -1.0273 H 1 noname 0.0328 53 H26 -2.1031 3.3357 -1.2963 H 1 noname 0.0328 54 H27 -5.3709 4.9331 -3.5899 H 1 noname 0.0283 55 H28 -4.2663 6.0718 -2.7395 H 1 noname 0.0283 56 H29 -2.7499 4.5316 -3.1192 H 1 noname 0.0470 57 H30 -4.1613 11.4192 4.7585 H 1 noname 0.0246 58 H31 -5.6571 11.6576 5.6935 H 1 noname 0.0246 59 H32 -5.1024 10.0112 5.3062 H 1 noname 0.0246 60 H33 -9.0935 10.2094 2.8375 H 1 noname 0.0394 61 H34 -8.1524 11.6175 2.2898 H 1 noname 0.0394 62 H35 -7.5978 9.9711 1.9025 H 1 noname 0.0394 63 H36 -8.9823 11.0090 5.0843 H 1 noname 0.0394 64 H37 -8.0412 12.4170 4.5366 H 1 noname 0.0394 65 H38 -7.4035 11.3667 5.8245 H 1 noname 0.0394 66 H39 -5.3239 1.3209 -3.5603 H 1 noname 0.0394 67 H40 -5.9278 2.8198 -2.8141 H 1 noname 0.0394 68 H41 -4.7635 1.7966 -1.9392 H 1 noname 0.0394 69 H42 -3.0591 1.1859 -4.3036 H 1 noname 0.0394 70 H43 -2.4987 1.6615 -2.6825 H 1 noname 0.0394 71 H44 -1.9746 2.5841 -4.1116 H 1 noname 0.0394 @BOND 1 16 1 1 2 1 24 1 3 1 25 1 4 22 2 1 5 2 26 1 6 2 27 1 7 3 4 1 8 3 7 1 9 3 9 1 10 3 14 1 11 4 5 1 12 4 10 1 13 4 28 1 14 5 6 1 15 5 13 1 16 5 29 1 17 6 8 1 18 6 11 1 19 6 30 1 20 7 12 1 21 7 16 1 22 7 31 1 23 8 15 1 24 8 17 1 25 8 19 1 26 9 11 1 27 9 32 1 28 9 33 1 29 10 12 1 30 10 34 1 31 10 35 1 32 11 36 1 33 11 37 1 34 12 38 1 35 12 39 1 36 13 18 1 37 13 40 1 38 13 41 1 39 14 42 1 40 14 43 1 41 14 44 1 42 15 18 2 43 15 20 1 44 16 23 1 45 16 45 1 46 17 21 1 47 17 46 1 48 17 47 1 49 18 48 1 50 19 49 1 51 19 50 1 52 19 51 1 53 20 22 1 54 20 52 1 55 20 53 1 56 21 22 1 57 21 54 1 58 21 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 24 62 1 66 25 63 1 67 25 64 1 68 25 65 1 69 26 69 1 70 26 70 1 71 26 71 1 72 27 66 1 73 27 67 1 74 27 68 1 @SUBSTRUCTURE 1 noname 1