@MOLECULE DB02545 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 -6.0776 8.8206 -3.9633 O.2 1 noname -0.2611 2 C1 -5.0266 9.3682 -3.5658 C.2 1 noname 0.0945 3 O2 -4.8227 10.6831 -3.7939 O.3 1 noname -0.2120 4 C2 -4.0886 8.6395 -2.9035 C.2 1 noname 0.0597 5 C3 -5.9290 11.5697 -3.8745 C.3 1 noname 0.0456 6 C4 -2.9703 9.2222 -2.4805 C.2 1 noname -0.0085 7 C5 -2.0323 8.4935 -1.8182 C.2 1 noname -0.0363 8 C6 -1.8502 7.1035 -2.0723 C.2 1 noname -0.0225 9 C7 -1.1825 9.0847 -0.8346 C.2 1 noname -0.0490 10 C8 -0.8878 6.2904 -1.3574 C.2 1 noname -0.0173 11 C9 -0.1745 8.3686 -0.1192 C.2 1 noname -0.0505 12 N1 -0.8008 4.8817 -1.5630 N.3 1 noname -0.1292 13 C10 -0.0422 6.9805 -0.3884 C.2 1 noname -0.0334 14 C11 -1.7799 4.1728 -2.3604 C.2 1 noname 0.1355 15 C12 0.2908 4.0986 -0.9428 C.3 1 noname 0.0359 16 O3 -1.5474 3.8798 -3.5531 O.2 1 noname -0.2731 17 C13 -3.1062 3.7932 -1.7014 C.3 1 noname 0.0333 18 C14 0.4341 2.6637 -1.1843 C.2 1 noname -0.0489 19 C15 -4.2088 4.9181 -1.7774 C.3 1 noname -0.0421 20 C16 -3.4671 2.4207 -2.3527 C.3 1 noname -0.0421 21 C17 -0.1431 1.7902 -0.2156 C.2 1 noname -0.0487 22 C18 1.0608 2.2427 -2.3968 C.2 1 noname -0.0487 23 C19 -5.6813 4.3818 -1.9277 C.3 1 noname -0.0525 24 C20 -4.5710 2.4981 -3.4613 C.3 1 noname -0.0525 25 C21 -0.1466 0.4112 -0.5276 C.2 1 noname -0.0470 26 C22 1.0385 0.8563 -2.6732 C.2 1 noname -0.0470 27 C23 -5.8382 3.3002 -3.0386 C.3 1 noname -0.0532 28 C24 0.4163 -0.0931 -1.7670 C.2 1 noname -0.0404 29 C25 0.3699 -1.5242 -2.0873 C.2 1 noname -0.0720 30 C26 0.9403 -2.0525 -3.3178 C.2 1 noname -0.0489 31 C27 -0.2284 -2.4918 -1.1791 C.2 1 noname -0.0489 32 C28 0.9467 -3.4446 -3.6220 C.2 1 noname -0.0635 33 C29 -0.2400 -3.8906 -1.4501 C.2 1 noname -0.0635 34 C30 0.3572 -4.3330 -2.6705 C.2 1 noname -0.0312 35 N2 0.3649 -5.6464 -2.9359 N.3 1 noname -0.1396 36 C31 1.5396 -6.2248 -2.4128 C.3 1 noname -0.0087 37 C32 0.3248 -5.8441 -4.3314 C.3 1 noname -0.0087 38 H1 -4.2346 7.5769 -2.7095 H 1 noname 0.0686 39 H2 -6.2575 11.8330 -2.8691 H 1 noname 0.0536 40 H3 -5.6327 12.4728 -4.4081 H 1 noname 0.0536 41 H4 -6.7458 11.0838 -4.4081 H 1 noname 0.0536 42 H5 -2.8243 10.2848 -2.6745 H 1 noname 0.0631 43 H6 -2.4704 6.6449 -2.8425 H 1 noname 0.0645 44 H7 -1.3108 10.1450 -0.6170 H 1 noname 0.0628 45 H8 0.4708 8.8638 0.6064 H 1 noname 0.0623 46 H9 0.7244 6.4333 0.1602 H 1 noname 0.0639 47 H10 1.2025 4.5261 -1.3604 H 1 noname 0.0490 48 H11 0.0983 4.1654 0.1279 H 1 noname 0.0490 49 H12 -2.9995 3.6902 -0.6215 H 1 noname 0.0397 50 H13 -4.1782 5.4271 -0.8140 H 1 noname 0.0274 51 H14 -4.0027 5.4720 -2.6933 H 1 noname 0.0274 52 H15 -2.5611 2.0891 -2.8600 H 1 noname 0.0274 53 H16 -3.8944 1.8184 -1.5510 H 1 noname 0.0274 54 H17 -0.5624 2.1596 0.7202 H 1 noname 0.0626 55 H18 1.5347 2.9475 -3.0800 H 1 noname 0.0626 56 H19 -5.9170 3.8784 -0.9901 H 1 noname 0.0267 57 H20 -6.2805 5.2312 -2.2559 H 1 noname 0.0267 58 H21 -4.1285 3.0583 -4.2849 H 1 noname 0.0267 59 H22 -4.9090 1.4738 -3.6182 H 1 noname 0.0267 60 H23 -0.5892 -0.2722 0.1971 H 1 noname 0.0629 61 H24 1.5068 0.5152 -3.5965 H 1 noname 0.0629 62 H25 -6.5124 2.5566 -2.6135 H 1 noname 0.0266 63 H26 -6.1305 3.8540 -3.9307 H 1 noname 0.0266 64 H27 1.3837 -1.3734 -4.0461 H 1 noname 0.0629 65 H28 -0.6899 -2.1528 -0.2516 H 1 noname 0.0629 66 H29 1.3859 -3.8161 -4.5479 H 1 noname 0.0639 67 H30 -0.6888 -4.5956 -0.7503 H 1 noname 0.0639 68 H31 1.5003 -6.2054 -1.3237 H 1 noname 0.0398 69 H32 1.6203 -7.2565 -2.7552 H 1 noname 0.0398 70 H33 2.4065 -5.6595 -2.7552 H 1 noname 0.0398 71 H34 0.3186 -6.9126 -4.5470 H 1 noname 0.0398 72 H35 -0.5772 -5.3863 -4.7375 H 1 noname 0.0398 73 H36 1.2020 -5.3863 -4.7886 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 13 1 14 12 14 1 15 12 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 18 22 1 23 19 23 1 24 20 24 1 25 21 25 1 26 22 26 2 27 23 27 1 28 24 27 1 29 25 28 2 30 26 28 1 31 28 29 1 32 29 30 2 33 29 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 35 36 1 40 35 37 1 41 4 38 1 42 5 39 1 43 5 40 1 44 5 41 1 45 6 42 1 46 8 43 1 47 9 44 1 48 11 45 1 49 13 46 1 50 15 47 1 51 15 48 1 52 17 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 24 58 1 62 24 59 1 63 25 60 1 64 26 61 1 65 27 62 1 66 27 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 33 67 1 71 36 68 1 72 36 69 1 73 36 70 1 74 37 71 1 75 37 72 1 76 37 73 1 @SUBSTRUCTURE 1 noname 1