@MOLECULE 67479909 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 5.3473 9.4076 4.3578 O.3 1 noname -0.2871 2 O2 -0.2712 2.8240 0.8036 O.3 1 noname -0.2778 3 N1 3.7774 2.3761 -1.6555 N.3 1 noname -0.1300 4 N2 4.8509 -2.7499 -8.3592 N.3 1 noname -0.3166 5 C1 5.1416 4.5670 0.0544 C.3 1 noname 0.0136 6 C2 6.0852 4.0989 1.2014 C.3 1 noname -0.0419 7 C3 5.2466 6.0917 -0.2303 C.3 1 noname 0.0107 8 C4 6.0619 4.9595 2.4887 C.3 1 noname 0.0081 9 C5 3.6991 4.1052 0.1756 C.2 1 noname -0.0726 10 C6 5.3273 6.9342 0.9937 C.2 1 noname -0.0721 11 C7 5.6966 6.3948 2.2662 C.2 1 noname -0.0500 12 C8 3.0784 3.1887 -0.7496 C.2 1 noname -0.0256 13 C9 5.0146 8.3066 0.8737 C.2 1 noname -0.0554 14 C10 2.9134 4.5269 1.2938 C.2 1 noname -0.0554 15 C11 5.6810 7.2488 3.3932 C.2 1 noname -0.0375 16 C12 1.6711 2.9387 -0.6145 C.2 1 noname -0.0391 17 C13 4.5196 2.8594 -2.8304 C.3 1 noname 0.0282 18 C14 5.3513 8.6094 3.2639 C.2 1 noname -0.0104 19 C15 5.0282 9.1393 2.0043 C.2 1 noname -0.0417 20 C16 3.8414 0.9994 -1.2646 C.3 1 noname 0.0006 21 C17 1.6043 4.1087 1.5180 C.2 1 noname -0.0619 22 C18 0.9639 3.3154 0.5552 C.2 1 noname -0.0102 23 C19 4.5960 2.0624 -4.0838 C.2 1 noname -0.0549 24 C20 4.5482 0.8855 0.0876 C.3 1 noname -0.0520 25 C21 5.7788 1.9554 -4.8818 C.2 1 noname -0.0539 26 C22 3.4300 1.3677 -4.4641 C.2 1 noname -0.0539 27 C23 4.6066 0.3947 -6.3749 C.2 1 noname -0.0561 28 C24 5.7862 1.1197 -6.0336 C.2 1 noname -0.0609 29 C25 3.4514 0.5200 -5.5780 C.2 1 noname -0.0609 30 C26 4.5140 -0.4679 -7.5540 C.3 1 noname 0.0130 31 C27 -1.2463 3.6824 0.2304 C.3 1 noname 0.0423 32 C28 4.9435 -1.8884 -7.1816 C.3 1 noname -0.0008 33 C29 5.2613 -4.1073 -8.0034 C.3 1 noname -0.0076 34 C30 5.1645 -5.0089 -9.2358 C.3 1 noname -0.0527 35 H1 5.6214 4.1285 -0.8098 H 1 noname 0.0356 36 H2 5.8638 3.0618 1.4536 H 1 noname 0.0276 37 H3 7.0958 4.1955 0.8047 H 1 noname 0.0276 38 H4 4.3957 6.4081 -0.8337 H 1 noname 0.0322 39 H5 6.1360 6.3189 -0.8180 H 1 noname 0.0322 40 H6 5.3741 4.5170 3.2092 H 1 noname 0.0316 41 H7 7.0137 4.9012 3.0167 H 1 noname 0.0316 42 H8 4.7660 8.7233 -0.0309 H 1 noname 0.0626 43 H9 3.3257 5.1017 2.0218 H 1 noname 0.0627 44 H10 5.9049 6.8955 4.3298 H 1 noname 0.0653 45 H11 1.1606 2.4111 -1.3131 H 1 noname 0.0667 46 H12 4.2058 3.8765 -3.0652 H 1 noname 0.0485 47 H13 5.5554 3.0149 -2.5286 H 1 noname 0.0485 48 H14 4.7982 10.1318 1.9057 H 1 noname 0.0650 49 H15 2.8315 0.5978 -1.1816 H 1 noname 0.0432 50 H16 4.3966 0.4345 -2.0135 H 1 noname 0.0432 51 H17 1.1281 4.3518 2.4003 H 1 noname 0.0650 52 H18 4.5970 -0.1621 0.3849 H 1 noname 0.0243 53 H19 3.9930 1.4503 0.8364 H 1 noname 0.0243 54 H20 5.5582 1.2870 0.0046 H 1 noname 0.0243 55 H21 6.6547 2.4550 -4.6698 H 1 noname 0.0626 56 H22 2.5675 1.4383 -3.9227 H 1 noname 0.0626 57 H23 5.0982 10.3187 4.0965 H 1 noname 0.2181 58 H24 6.6252 1.0402 -6.6082 H 1 noname 0.0625 59 H25 2.6169 -0.0157 -5.8167 H 1 noname 0.0625 60 H26 3.4852 -0.4820 -7.9140 H 1 noname 0.0329 61 H27 5.1677 -0.0842 -8.3372 H 1 noname 0.0329 62 H28 -2.2418 3.2863 0.4306 H 1 noname 0.0535 63 H29 -1.1565 4.6771 0.6670 H 1 noname 0.0535 64 H30 -1.0892 3.7428 -0.8466 H 1 noname 0.0535 65 H31 4.2897 -2.2721 -6.3984 H 1 noname 0.0431 66 H32 5.9722 -1.8743 -6.8217 H 1 noname 0.0431 67 H33 3.8864 -2.7631 -8.6967 H 1 noname 0.1222 68 H34 4.6076 -4.4910 -7.2202 H 1 noname 0.0425 69 H35 6.2901 -4.0932 -7.6435 H 1 noname 0.0425 70 H36 5.4705 -6.0209 -8.9705 H 1 noname 0.0243 71 H37 4.1358 -5.0229 -9.5958 H 1 noname 0.0243 72 H38 5.8183 -4.6251 -10.0190 H 1 noname 0.0243 @BOND 1 1 18 1 2 1 57 1 3 2 22 1 4 2 31 1 5 3 12 1 6 3 17 1 7 3 20 1 8 4 32 1 9 4 33 1 10 4 67 1 11 5 6 1 12 5 7 1 13 5 9 1 14 5 35 1 15 6 8 1 16 6 36 1 17 6 37 1 18 7 10 1 19 7 38 1 20 7 39 1 21 8 11 1 22 8 40 1 23 8 41 1 24 9 12 2 25 9 14 1 26 10 11 2 27 10 13 1 28 11 15 1 29 12 16 1 30 13 19 2 31 13 42 1 32 14 21 2 33 14 43 1 34 15 18 2 35 15 44 1 36 16 22 2 37 16 45 1 38 17 23 1 39 17 46 1 40 17 47 1 41 18 19 1 42 19 48 1 43 20 24 1 44 20 49 1 45 20 50 1 46 21 22 1 47 21 51 1 48 23 25 2 49 23 26 1 50 24 52 1 51 24 53 1 52 24 54 1 53 25 28 1 54 25 55 1 55 26 29 2 56 26 56 1 57 27 28 2 58 27 29 1 59 27 30 1 60 28 58 1 61 29 59 1 62 30 32 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 33 34 1 71 33 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 34 72 1 @SUBSTRUCTURE 1 noname 1