@MOLECULE DB07413 70 72 1 SMALL USER_CHARGES @ATOM 1 S1 6.7969 -1.1162 0.3897 S.3 1 noname -0.1578 2 C1 5.3309 -1.8651 1.1177 C.3 1 noname 0.0225 3 C2 8.2386 -1.5282 1.3856 C.3 1 noname 0.0059 4 C3 4.1054 -1.5149 0.2712 C.3 1 noname 0.0977 5 C4 9.4847 -0.8917 0.7668 C.3 1 noname 0.0043 6 O1 3.9467 -0.1125 0.2305 O.3 1 noname -0.3499 7 C5 2.8438 -2.0613 0.9482 C.3 1 noname 0.1112 8 N1 10.6556 -1.2263 1.5757 N.3 1 noname -0.3158 9 C6 2.5638 0.0263 -0.0528 C.3 1 noname 0.1589 10 O2 2.3226 -3.1363 0.1806 O.3 1 noname -0.3874 11 C7 1.8555 -0.8975 0.9308 C.3 1 noname 0.1257 12 C8 11.8464 -0.6181 0.9844 C.3 1 noname -0.0048 13 N2 2.1679 1.3869 0.0264 N.3 1 noname 0.0257 14 O3 0.6243 -1.3303 0.3712 O.3 1 noname -0.3857 15 C9 13.0718 -0.9683 1.8309 C.3 1 noname -0.0406 16 C10 2.3013 2.2048 1.0850 C.2 1 noname 0.1238 17 C11 1.6617 2.0962 -1.0048 C.2 1 noname -0.0362 18 C12 14.3179 -0.3317 1.2121 C.3 1 noname -0.0521 19 N3 2.7568 1.9546 2.3481 N.2 1 noname -0.2441 20 C13 1.8778 3.4610 0.6509 C.2 1 noname 0.0254 21 N4 1.4755 3.3824 -0.6211 N.2 1 noname -0.2172 22 C14 15.5434 -0.6820 2.0586 C.3 1 noname -0.0532 23 C15 2.8245 2.9877 3.2426 C.2 1 noname 0.0503 24 C16 1.9557 4.5264 1.5759 C.2 1 noname 0.0729 25 C17 16.7895 -0.0454 1.4399 C.3 1 noname -0.0533 26 N5 2.4333 4.2367 2.8315 N.2 1 noname -0.2575 27 N6 1.5794 5.7685 1.2424 N.3 1 noname -0.1031 28 C18 18.0149 -0.3956 2.2864 C.3 1 noname -0.0533 29 C19 19.2610 0.2409 1.6676 C.3 1 noname -0.0533 30 C20 20.4865 -0.1093 2.5141 C.3 1 noname -0.0535 31 C21 21.7326 0.5273 1.8953 C.3 1 noname -0.0561 32 C22 22.9580 0.1770 2.7418 C.3 1 noname -0.0654 33 H1 5.4009 -2.9501 1.0408 H 1 noname 0.0408 34 H2 5.1253 -1.3992 2.0814 H 1 noname 0.0408 35 H3 8.1559 -1.0481 2.3606 H 1 noname 0.0393 36 H4 8.4314 -2.5990 1.3200 H 1 noname 0.0393 37 H5 4.2400 -1.8640 -0.7526 H 1 noname 0.0641 38 H6 9.6462 -1.3609 -0.2037 H 1 noname 0.0436 39 H7 9.3706 0.1901 0.8370 H 1 noname 0.0436 40 H8 3.0112 -2.4906 1.9360 H 1 noname 0.0657 41 H9 10.6438 -1.7905 2.4134 H 1 noname 0.1222 42 H10 2.3477 -0.2044 -1.0960 H 1 noname 0.0853 43 H11 1.9917 -3.8188 0.7691 H 1 noname 0.2106 44 H12 1.5626 -0.4739 1.8915 H 1 noname 0.0674 45 H13 11.9732 -1.0913 0.0107 H 1 noname 0.0427 46 H14 11.6977 0.4597 1.0514 H 1 noname 0.0427 47 H15 0.0104 -1.5462 1.0770 H 1 noname 0.2107 48 H16 12.9277 -0.4972 2.8032 H 1 noname 0.0279 49 H17 13.2032 -2.0482 1.7626 H 1 noname 0.0279 50 H18 1.4382 1.6935 -1.9927 H 1 noname 0.1016 51 H19 14.4621 -0.8028 0.2398 H 1 noname 0.0267 52 H20 14.1865 0.7482 1.2804 H 1 noname 0.0267 53 H21 15.3992 -0.2109 3.0310 H 1 noname 0.0266 54 H22 15.6748 -1.7619 1.9903 H 1 noname 0.0266 55 H23 3.1817 2.8197 4.2586 H 1 noname 0.1062 56 H24 16.9336 -0.5165 0.4675 H 1 noname 0.0266 57 H25 16.6581 1.0345 1.5082 H 1 noname 0.0266 58 H26 2.2746 6.4902 1.1167 H 1 noname 0.1258 59 H27 0.6004 5.9829 1.1167 H 1 noname 0.1258 60 H28 17.8708 0.0754 3.2587 H 1 noname 0.0266 61 H29 18.1463 -1.4755 2.2180 H 1 noname 0.0266 62 H30 19.4052 -0.2301 0.6953 H 1 noname 0.0266 63 H31 19.1296 1.3208 1.7359 H 1 noname 0.0266 64 H32 20.3423 0.3618 3.4864 H 1 noname 0.0266 65 H33 20.6179 -1.1892 2.4458 H 1 noname 0.0266 66 H34 21.8767 0.0562 0.9230 H 1 noname 0.0264 67 H35 21.6012 1.6072 1.9636 H 1 noname 0.0264 68 H36 22.7023 0.2501 3.7989 H 1 noname 0.0230 69 H37 23.2778 -0.8400 2.5148 H 1 noname 0.0230 70 H38 23.7669 0.8715 2.5148 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 9 11 1 14 11 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 19 23 1 24 20 24 2 25 20 21 1 26 22 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 31 32 1 35 2 33 1 36 2 34 1 37 3 35 1 38 3 36 1 39 4 37 1 40 5 38 1 41 5 39 1 42 7 40 1 43 8 41 1 44 9 42 1 45 10 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 14 47 1 50 15 48 1 51 15 49 1 52 17 50 1 53 18 51 1 54 18 52 1 55 22 53 1 56 22 54 1 57 23 55 1 58 25 56 1 59 25 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 29 62 1 65 29 63 1 66 30 64 1 67 30 65 1 68 31 66 1 69 31 67 1 70 32 68 1 71 32 69 1 72 32 70 1 @SUBSTRUCTURE 1 noname 1