@MOLECULE 111724 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9117 -2.0827 -4.5104 O.2 1 noname -0.2779 2 C1 -0.0199 -1.6470 -3.7504 C.2 1 noname 0.0691 3 N1 -0.2249 -1.4419 -2.3044 N.3 1 noname -0.0517 4 C2 1.3398 -1.2895 -4.2209 C.2 1 noname 0.1329 5 C3 -1.4629 -0.6936 -1.9189 C.3 1 noname 0.0195 6 C4 0.3045 -2.5708 -1.4725 C.3 1 noname 0.0195 7 O2 1.7383 -1.3756 -5.5059 O.3 1 noname -0.2735 8 C5 2.4164 -0.8123 -3.4763 C.2 1 noname 0.0798 9 C6 -1.4801 -0.3863 -0.3847 C.3 1 noname 0.0179 10 C7 -0.0740 -2.4546 0.0262 C.3 1 noname 0.0179 11 N2 2.9842 -0.9955 -5.5895 N.2 1 noname -0.1281 12 C8 3.4522 -0.6438 -4.3818 C.2 1 noname 0.0775 13 N3 -0.4514 -1.0996 0.3520 N.3 1 noname -0.0883 14 C9 0.2392 -0.5140 1.3639 C.2 1 noname 0.0560 15 N4 1.4676 -0.0159 1.0289 N.2 1 noname -0.2412 16 C10 -0.2411 -0.5070 2.7079 C.2 1 noname 0.0213 17 C11 2.3236 0.4881 1.9664 C.2 1 noname 0.0407 18 C12 -1.4198 -0.9537 3.1179 C.1 1 noname -0.0116 19 C13 0.6665 0.0056 3.6456 C.2 1 noname 0.0305 20 N5 1.8915 0.4731 3.2653 N.2 1 noname -0.2626 21 C14 -2.4882 -1.3504 3.5168 C.1 1 noname -0.0264 22 C15 0.2941 0.0400 5.0569 C.3 1 noname 0.0410 23 C16 -3.6719 -1.7905 3.9497 C.2 1 noname -0.0258 24 C17 -4.6838 -2.1705 3.0125 C.2 1 noname 0.0130 25 C18 -3.9641 -1.8976 5.3513 C.2 1 noname -0.0243 26 N6 -5.8905 -2.6209 3.5167 N.2 1 noname -0.2633 27 C19 -5.2167 -2.3652 5.8500 C.2 1 noname -0.0315 28 C20 -6.1762 -2.7256 4.8630 C.2 1 noname 0.0173 29 N7 -7.3788 -3.1747 5.2474 N.3 1 noname -0.1209 30 H1 -1.4021 0.2625 -2.4388 H 1 noname 0.0449 31 H2 -2.2914 -1.3724 -2.1214 H 1 noname 0.0449 32 H3 -0.1914 -3.4649 -1.8505 H 1 noname 0.0449 33 H4 1.3898 -2.4852 -1.5272 H 1 noname 0.0449 34 H5 2.4428 -0.6118 -2.4052 H 1 noname 0.0670 35 H6 -1.2259 0.6664 -0.2609 H 1 noname 0.0448 36 H7 -2.4190 -0.7708 0.0136 H 1 noname 0.0448 37 H8 -0.9725 -3.0497 0.1895 H 1 noname 0.0448 38 H9 0.8238 -2.6510 0.6122 H 1 noname 0.0448 39 H10 4.4642 -0.2938 -4.1784 H 1 noname 0.0864 40 H11 3.3021 0.8822 1.6918 H 1 noname 0.1062 41 H12 0.1952 -0.9788 5.4316 H 1 noname 0.0296 42 H13 1.0650 0.5623 5.6235 H 1 noname 0.0296 43 H14 -0.6560 0.5623 5.1694 H 1 noname 0.0296 44 H15 -4.5379 -2.1177 1.9336 H 1 noname 0.0853 45 H16 -3.1981 -1.6100 6.0715 H 1 noname 0.0637 46 H17 -5.4272 -2.4422 6.9168 H 1 noname 0.0656 47 H18 -8.1380 -2.5246 5.3923 H 1 noname 0.1257 48 H19 -7.5260 -4.1634 5.3923 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 13 1 14 11 12 2 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 2 22 18 21 3 23 19 22 1 24 19 20 1 25 21 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 12 39 1 43 17 40 1 44 22 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 27 46 1 50 29 47 1 51 29 48 1 @SUBSTRUCTURE 1 noname 1