@MOLECULE 50305295 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.3028 -2.9460 -1.2818 O.3 1 noname -0.3786 2 C1 2.2489 -1.9686 -0.1936 C.3 1 noname 0.0599 3 C2 1.2429 -3.0451 -2.2854 C.3 1 noname 0.0599 4 C3 0.8115 -1.5523 0.2708 C.3 1 noname 0.0282 5 C4 -0.0601 -2.2497 -1.9821 C.3 1 noname 0.0282 6 N1 -0.2210 -2.1515 -0.5512 N.3 1 noname -0.0797 7 C5 -1.3390 -2.7267 -0.0242 C.2 1 noname 0.0750 8 N2 -1.3895 -4.0833 0.0527 N.2 1 noname -0.2526 9 C6 -2.5125 -2.0298 0.3357 C.2 1 noname 0.0131 10 C7 -2.4985 -4.7808 0.4157 C.2 1 noname 0.0690 11 N3 -2.8363 -0.7276 0.3777 N.2 1 noname -0.2212 12 C8 -3.6414 -2.7547 0.6993 C.2 1 noname 0.1236 13 N4 -3.6330 -4.1004 0.7276 N.2 1 noname -0.2412 14 C9 -2.4851 -6.1813 0.4629 C.2 1 noname 0.0238 15 C10 -4.1298 -0.6634 0.7692 C.2 1 noname -0.0424 16 N5 -4.6283 -1.9022 0.9679 N.3 1 noname 0.0172 17 C11 -3.6656 -6.9020 0.8422 C.2 1 noname 0.0194 18 C12 -1.2858 -6.9064 0.1350 C.2 1 noname 0.0243 19 C13 -5.9369 -2.2289 1.3790 C.3 1 noname -0.0327 20 N6 -3.5990 -8.2710 0.8762 N.2 1 noname -0.2344 21 C14 -1.2443 -8.3294 0.1785 C.2 1 noname 0.0443 22 C15 -5.9899 -2.2951 2.9067 C.3 1 noname -0.0214 23 C16 -6.3304 -3.5875 0.7958 C.3 1 noname -0.0214 24 C17 -2.4506 -8.9795 0.5626 C.2 1 noname 0.0376 25 O2 -0.1260 -9.0211 -0.1268 O.3 1 noname -0.2768 26 C18 -7.4098 -2.6497 3.3528 C.3 1 noname -0.0030 27 C19 -7.7503 -3.9421 1.2419 C.3 1 noname -0.0030 28 N7 -8.1673 -3.6276 2.5951 N.3 1 noname -0.3165 29 H1 2.7152 -2.4819 0.6473 H 1 noname 0.0580 30 H2 2.7145 -1.0774 -0.6142 H 1 noname 0.0580 31 H3 1.6799 -2.5980 -3.1783 H 1 noname 0.0580 32 H4 0.9713 -4.1007 -2.2816 H 1 noname 0.0580 33 H5 0.6520 -1.9695 1.2651 H 1 noname 0.0459 34 H6 0.7094 -0.4796 0.1070 H 1 noname 0.0459 35 H7 0.0760 -1.2269 -2.3333 H 1 noname 0.0459 36 H8 -0.9076 -2.8383 -2.3333 H 1 noname 0.0459 37 H9 -4.6930 0.2597 0.9058 H 1 noname 0.1016 38 H10 -4.6047 -6.4138 1.1023 H 1 noname 0.0847 39 H11 -0.3856 -6.3639 -0.1539 H 1 noname 0.0658 40 H12 -6.5656 -1.4280 0.9901 H 1 noname 0.0511 41 H13 -5.3492 -3.1238 3.2082 H 1 noname 0.0298 42 H14 -5.7873 -1.2885 3.2725 H 1 noname 0.0298 43 H15 -6.3615 -3.4679 -0.2872 H 1 noname 0.0298 44 H16 -5.6661 -4.3266 1.2436 H 1 noname 0.0298 45 H17 -2.4969 -10.0670 0.6190 H 1 noname 0.0867 46 H18 0.3132 -9.2928 0.6825 H 1 noname 0.2182 47 H19 -7.3055 -3.1137 4.3336 H 1 noname 0.0428 48 H20 -7.9928 -1.7354 3.2417 H 1 noname 0.0428 49 H21 -8.4149 -3.3378 0.6244 H 1 noname 0.0428 50 H22 -7.8103 -5.0298 1.2040 H 1 noname 0.0428 51 H23 -8.9717 -4.0820 3.0031 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 15 37 1 42 17 38 1 43 18 39 1 44 19 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 @SUBSTRUCTURE 1 noname 1