@MOLECULE 227488 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0399 -3.0816 -2.4908 O.3 1 noname -0.3786 2 C1 -1.3706 -2.8732 -1.9172 C.3 1 noname 0.0600 3 C2 0.9703 -3.9031 -1.8213 C.3 1 noname 0.0600 4 C3 -1.4520 -2.9388 -0.3576 C.3 1 noname 0.0296 5 C4 0.5748 -4.4448 -0.4166 C.3 1 noname 0.0296 6 N1 -0.2312 -3.4278 0.2386 N.3 1 noname -0.0567 7 C5 0.2401 -2.8197 1.3657 C.2 1 noname 0.0833 8 N2 1.5156 -2.3882 1.2854 N.2 1 noname -0.2684 9 N3 -0.4398 -2.5900 2.5324 N.2 1 noname -0.2587 10 C6 2.1712 -1.7782 2.2928 C.2 1 noname 0.0715 11 C7 0.1814 -1.9466 3.5652 C.2 1 noname 0.1212 12 N4 3.4545 -1.5651 2.0536 N.3 1 noname -0.0793 13 C8 1.4955 -1.5217 3.4848 C.2 1 noname -0.0225 14 N5 -0.2583 -1.5880 4.7656 N.3 1 noname 0.0322 15 C9 3.8498 -0.2980 1.4675 C.3 1 noname 0.0282 16 C10 4.2402 -2.7783 2.1281 C.3 1 noname 0.0282 17 N6 1.8718 -0.9208 4.6188 N.2 1 noname -0.2095 18 C11 0.7713 -0.9679 5.3804 C.2 1 noname -0.0166 19 C12 5.1171 -0.5033 0.5836 C.3 1 noname 0.0599 20 C13 4.6839 -3.0145 0.6557 C.3 1 noname 0.0599 21 C14 0.6782 -0.4386 6.6661 C.2 1 noname 0.0330 22 O2 5.2393 -1.8362 -0.0147 O.3 1 noname -0.3786 23 N7 1.7895 0.1858 7.2233 N.2 1 noname -0.2316 24 C15 -0.5470 -0.5467 7.3804 C.2 1 noname -0.0030 25 C16 1.7760 0.7334 8.4906 C.2 1 noname 0.0043 26 C17 -0.5906 0.0097 8.6915 C.2 1 noname -0.0334 27 C18 0.5647 0.6486 9.2491 C.2 1 noname -0.0254 28 H1 -1.6264 -1.8528 -2.2023 H 1 noname 0.0580 29 H2 -1.9581 -3.7089 -2.2976 H 1 noname 0.0580 30 H3 1.0822 -4.7714 -2.4707 H 1 noname 0.0580 31 H4 1.8094 -3.2243 -1.6694 H 1 noname 0.0580 32 H5 -1.5485 -1.9173 0.0103 H 1 noname 0.0459 33 H6 -2.2033 -3.6847 -0.0982 H 1 noname 0.0459 34 H7 -0.0803 -5.3051 -0.5541 H 1 noname 0.0459 35 H8 1.4817 -4.5404 0.1805 H 1 noname 0.0459 36 H9 -1.1839 -1.7526 5.1347 H 1 noname 0.1559 37 H10 3.0266 -0.0103 0.8135 H 1 noname 0.0459 38 H11 4.1257 0.3383 2.3084 H 1 noname 0.0459 39 H12 5.1180 -2.5514 2.7332 H 1 noname 0.0459 40 H13 3.5626 -3.5773 2.4291 H 1 noname 0.0459 41 H14 5.0194 0.1690 -0.2687 H 1 noname 0.0580 42 H15 5.9796 -0.4227 1.2453 H 1 noname 0.0580 43 H16 5.5102 -3.7248 0.6859 H 1 noname 0.0580 44 H17 3.7830 -3.2502 0.0893 H 1 noname 0.0580 45 H18 -1.4165 -1.0357 6.9412 H 1 noname 0.0646 46 H19 2.6784 1.2097 8.8739 H 1 noname 0.0839 47 H20 -1.5119 -0.0537 9.2705 H 1 noname 0.0623 48 H21 0.5219 1.0713 10.2529 H 1 noname 0.0638 @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 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 18 2 23 18 21 1 24 19 22 1 25 20 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 2 28 1 33 2 29 1 34 3 30 1 35 3 31 1 36 4 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 14 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 19 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 @SUBSTRUCTURE 1 noname 1