@MOLECULE DB01601 94 97 1 SMALL USER_CHARGES @ATOM 1 O1 1.6122 -1.6729 -1.8337 O.2 1 noname -0.2914 2 C1 1.5358 -0.6142 -1.1735 C.2 1 noname -0.0331 3 N1 1.2295 -0.6191 0.2952 N.3 1 noname -0.0545 4 N2 1.7450 0.7248 -1.8052 N.3 1 noname -0.0712 5 C2 0.5679 -1.6811 0.9452 C.3 1 noname 0.0941 6 C3 1.6921 0.6054 0.9963 C.3 1 noname 0.0091 7 C4 0.9605 1.8189 -1.1632 C.3 1 noname 0.0052 8 C5 0.8835 -2.9946 0.2269 C.2 1 noname 0.0473 9 C6 -0.8728 -1.4459 0.9187 C.3 1 noname -0.0224 10 C7 1.1053 1.9141 0.3856 C.3 1 noname -0.0267 11 O2 0.1520 -3.3874 -0.7075 O.2 1 noname -0.2904 12 N3 1.9442 -3.7238 0.5994 N.3 1 noname -0.0720 13 C8 -1.5908 -2.5983 1.6241 C.3 1 noname -0.0608 14 C9 -1.1885 -0.1324 1.6370 C.3 1 noname -0.0608 15 C10 2.2351 -4.9343 -0.0626 C.3 1 noname 0.0206 16 C11 2.4799 -4.6576 -1.5473 C.3 1 noname -0.0118 17 C12 3.4869 -5.5637 0.5521 C.3 1 noname -0.0092 18 C13 2.7811 -5.9110 -2.2328 C.2 1 noname -0.0543 19 C14 3.2421 -5.8404 2.0368 C.3 1 noname 0.0717 20 C15 3.0410 -5.9113 -3.5982 C.2 1 noname -0.0568 21 C16 2.8080 -7.1039 -1.5199 C.2 1 noname -0.0568 22 O3 2.9491 -4.6214 2.7035 O.3 1 noname -0.3913 23 C17 4.4939 -6.4698 2.6514 C.3 1 noname 0.0442 24 C18 3.3277 -7.1046 -4.2509 C.2 1 noname -0.0604 25 C19 3.0948 -8.2972 -2.1725 C.2 1 noname -0.0604 26 N4 4.2683 -6.7248 4.0197 N.3 1 noname -0.0675 27 C20 4.8096 -7.7833 1.9331 C.3 1 noname -0.0094 28 C21 3.3547 -8.2975 -3.5380 C.2 1 noname -0.0616 29 C22 4.5630 -5.7896 4.9330 C.2 1 noname 0.0522 30 C23 6.0041 -8.3838 2.5196 C.2 1 noname -0.0542 31 O4 5.0379 -4.6912 4.5720 O.2 1 noname -0.2873 32 C24 4.3294 -6.0537 6.3498 C.3 1 noname 0.1268 33 C25 6.4879 -9.5908 2.0284 C.2 1 noname -0.0568 34 C26 6.6575 -7.7487 3.5692 C.2 1 noname -0.0568 35 O5 4.7173 -4.9206 7.1127 O.3 1 noname -0.2695 36 C27 7.6252 -10.1625 2.5868 C.2 1 noname -0.0604 37 C28 7.7948 -8.3205 4.1276 C.2 1 noname -0.0604 38 C29 4.5013 -5.1648 8.4228 C.2 1 noname -0.0169 39 C30 8.2786 -9.5274 3.6364 C.2 1 noname -0.0616 40 C31 4.8070 -4.1947 9.3702 C.2 1 noname -0.0313 41 C32 3.9732 -6.3863 8.8242 C.2 1 noname -0.0313 42 C33 4.5846 -4.4462 10.7191 C.2 1 noname -0.0688 43 C34 5.3617 -2.9117 8.9485 C.3 1 noname 0.0092 44 C35 3.7508 -6.6377 10.1731 C.2 1 noname -0.0688 45 C36 3.6521 -7.4053 7.8291 C.3 1 noname 0.0092 46 C37 4.0565 -5.6677 11.1205 C.2 1 noname -0.0766 47 H1 2.3593 0.8761 -2.5925 H 1 noname 0.1323 48 H2 0.9115 -1.6690 1.9796 H 1 noname 0.0572 49 H3 1.2946 0.5211 2.0077 H 1 noname 0.0436 50 H4 2.7697 0.6352 0.8351 H 1 noname 0.0436 51 H5 1.3835 2.7376 -1.5694 H 1 noname 0.0433 52 H6 -0.0810 1.5647 -1.3603 H 1 noname 0.0433 53 H7 -1.1671 -1.3924 -0.1295 H 1 noname 0.0318 54 H8 0.0941 2.0090 0.7813 H 1 noname 0.0293 55 H9 1.8405 2.6961 0.5757 H 1 noname 0.0293 56 H10 2.5090 -3.3707 1.3586 H 1 noname 0.1313 57 H11 -1.5107 -2.4698 2.7035 H 1 noname 0.0234 58 H12 -2.6419 -2.6024 1.3356 H 1 noname 0.0234 59 H13 -1.1311 -3.5436 1.3356 H 1 noname 0.0234 60 H14 -1.1507 -0.2896 2.7150 H 1 noname 0.0234 61 H15 -0.4545 0.6220 1.3539 H 1 noname 0.0234 62 H16 -2.1852 0.2061 1.3539 H 1 noname 0.0234 63 H17 1.3556 -5.5601 0.0892 H 1 noname 0.0473 64 H18 1.5429 -4.3000 -1.9744 H 1 noname 0.0332 65 H19 3.3812 -4.0495 -1.6246 H 1 noname 0.0332 66 H20 3.6216 -6.5317 0.0696 H 1 noname 0.0309 67 H21 4.2755 -4.8132 0.4977 H 1 noname 0.0309 68 H22 2.3657 -6.4713 2.1849 H 1 noname 0.0617 69 H23 3.0199 -4.9758 -4.1573 H 1 noname 0.0625 70 H24 2.6042 -7.1037 -0.4491 H 1 noname 0.0625 71 H25 2.9824 -4.7598 3.6529 H 1 noname 0.2105 72 H26 5.3413 -5.7847 2.6257 H 1 noname 0.0499 73 H27 3.5315 -7.1048 -5.3216 H 1 noname 0.0622 74 H28 3.1159 -9.2327 -1.6134 H 1 noname 0.0622 75 H29 3.8865 -7.5982 4.3535 H 1 noname 0.1315 76 H30 3.9936 -8.4758 2.1396 H 1 noname 0.0333 77 H31 5.0709 -7.5406 0.9031 H 1 noname 0.0333 78 H32 3.5795 -9.2333 -4.0497 H 1 noname 0.0622 79 H33 3.2531 -6.1601 6.4857 H 1 noname 0.0670 80 H34 4.9983 -6.8631 6.6424 H 1 noname 0.0670 81 H35 5.9755 -10.0888 1.2053 H 1 noname 0.0625 82 H36 6.2781 -6.8022 3.9544 H 1 noname 0.0625 83 H37 8.0046 -11.1090 2.2016 H 1 noname 0.0622 84 H38 8.3072 -7.8224 4.9507 H 1 noname 0.0622 85 H39 9.1704 -9.9758 4.0743 H 1 noname 0.0622 86 H40 4.8243 -3.6855 11.4620 H 1 noname 0.0626 87 H41 5.6175 -2.3200 9.8275 H 1 noname 0.0280 88 H42 6.2577 -3.0818 8.3517 H 1 noname 0.0280 89 H43 4.6239 -2.3755 8.3517 H 1 noname 0.0280 90 H44 3.3367 -7.5956 10.4879 H 1 noname 0.0626 91 H45 3.3617 -8.3269 8.3334 H 1 noname 0.0280 92 H46 2.8287 -7.0573 7.2055 H 1 noname 0.0280 93 H47 4.5263 -7.5923 7.2055 H 1 noname 0.0280 94 H48 3.8821 -5.8648 12.1783 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 9 14 1 15 15 12 1 16 15 16 1 17 15 17 1 18 16 18 1 19 17 19 1 20 18 20 2 21 18 21 1 22 19 22 1 23 19 23 1 24 20 24 1 25 21 25 2 26 23 26 1 27 23 27 1 28 24 28 2 29 25 28 1 30 26 29 1 31 27 30 1 32 29 31 2 33 29 32 1 34 30 33 2 35 30 34 1 36 32 35 1 37 33 36 1 38 34 37 2 39 35 38 1 40 36 39 2 41 37 39 1 42 38 40 2 43 38 41 1 44 40 42 1 45 40 43 1 46 41 44 2 47 41 45 1 48 42 46 2 49 44 46 1 50 4 47 1 51 5 48 1 52 6 49 1 53 6 50 1 54 7 51 1 55 7 52 1 56 9 53 1 57 10 54 1 58 10 55 1 59 12 56 1 60 13 57 1 61 13 58 1 62 13 59 1 63 14 60 1 64 14 61 1 65 14 62 1 66 15 63 1 67 16 64 1 68 16 65 1 69 17 66 1 70 17 67 1 71 19 68 1 72 20 69 1 73 21 70 1 74 22 71 1 75 23 72 1 76 24 73 1 77 25 74 1 78 26 75 1 79 27 76 1 80 27 77 1 81 28 78 1 82 32 79 1 83 32 80 1 84 33 81 1 85 34 82 1 86 36 83 1 87 37 84 1 88 39 85 1 89 42 86 1 90 43 87 1 91 43 88 1 92 43 89 1 93 44 90 1 94 45 91 1 95 45 92 1 96 45 93 1 97 46 94 1 @SUBSTRUCTURE 1 noname 1