@MOLECULE 50343753 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 7.8147 -6.0602 4.4695 O.2 1 noname -0.2747 2 C1 7.0084 -5.1759 4.1084 C.2 1 noname 0.0382 3 N1 7.3073 -3.8823 4.2896 N.3 1 noname -0.1343 4 N2 5.8451 -5.5216 3.5402 N.3 1 noname -0.0587 5 C2 6.4430 -2.9343 3.9025 C.2 1 noname -0.0036 6 C3 5.7548 -6.7087 2.7847 C.3 1 noname 0.0011 7 C4 6.9647 -1.6691 3.4918 C.2 1 noname -0.0223 8 C5 5.0434 -3.2424 3.9221 C.2 1 noname -0.0223 9 C6 4.3295 -6.8665 2.2513 C.3 1 noname -0.0521 10 C7 6.0430 -0.6561 3.0776 C.2 1 noname -0.0121 11 C8 4.1362 -2.2232 3.5067 C.2 1 noname -0.0121 12 C9 4.6319 -0.9267 3.0814 C.2 1 noname -0.0185 13 C10 3.7238 0.1005 2.6472 C.2 1 noname 0.0742 14 N3 2.3952 -0.1805 2.6338 N.2 1 noname -0.2278 15 N4 4.0828 1.3631 2.2415 N.2 1 noname -0.2399 16 C11 1.4230 0.6991 2.3015 C.2 1 noname 0.0587 17 C12 3.1552 2.2819 1.8236 C.2 1 noname 0.0452 18 N5 0.1347 0.2611 2.5203 N.3 1 noname -0.0871 19 C13 1.8153 1.9886 1.8690 C.2 1 noname 0.0168 20 C14 3.3363 3.6152 1.2608 C.3 1 noname 0.1311 21 C15 -0.6973 -0.2784 1.4440 C.3 1 noname 0.0365 22 C16 -0.3044 0.1898 3.9100 C.3 1 noname 0.0284 23 C17 1.0193 3.1366 1.4481 C.3 1 noname 0.0782 24 O2 1.9972 4.0727 0.9526 O.3 1 noname -0.3615 25 C18 4.1684 3.5197 -0.0252 C.3 1 noname 0.0778 26 C19 4.0319 4.5689 2.2406 C.3 1 noname -0.0277 27 C20 -1.4556 -1.5886 1.8734 C.3 1 noname 0.0625 28 C21 0.1761 -0.5718 0.2225 C.3 1 noname -0.0469 29 C22 -0.6319 -1.2848 4.2864 C.3 1 noname 0.0599 30 O3 3.4937 2.6970 -0.9656 O.3 1 noname -0.3928 31 O4 -1.0699 -2.1357 3.1717 O.3 1 noname -0.3783 32 H1 8.1841 -3.6218 4.7179 H 1 noname 0.1384 33 H2 5.0578 -4.9041 3.6775 H 1 noname 0.1323 34 H3 6.4213 -6.5613 1.9349 H 1 noname 0.0430 35 H4 5.9442 -7.5160 3.4922 H 1 noname 0.0430 36 H5 8.0385 -1.4815 3.4943 H 1 noname 0.0639 37 H6 4.6810 -4.2193 4.2423 H 1 noname 0.0639 38 H7 3.6349 -6.9435 3.0878 H 1 noname 0.0243 39 H8 4.0711 -5.9997 1.6430 H 1 noname 0.0243 40 H9 4.2671 -7.7689 1.6430 H 1 noname 0.0243 41 H10 6.4145 0.3183 2.7604 H 1 noname 0.0630 42 H11 3.0669 -2.4345 3.5142 H 1 noname 0.0630 43 H12 -1.4079 0.5201 1.2307 H 1 noname 0.0492 44 H13 0.5542 0.5026 4.5042 H 1 noname 0.0459 45 H14 -1.2331 0.7588 3.9526 H 1 noname 0.0459 46 H15 0.3977 2.8286 0.6073 H 1 noname 0.0620 47 H16 0.5595 3.5739 2.3344 H 1 noname 0.0620 48 H17 4.2043 4.5098 -0.4796 H 1 noname 0.0598 49 H18 5.0939 2.9935 0.2086 H 1 noname 0.0598 50 H19 3.8099 4.2645 3.2634 H 1 noname 0.0265 51 H20 5.1091 4.5356 2.0773 H 1 noname 0.0265 52 H21 3.6709 5.5844 2.0773 H 1 noname 0.0265 53 H22 -2.5048 -1.3218 2.0003 H 1 noname 0.0582 54 H23 -1.1730 -2.3667 1.1643 H 1 noname 0.0582 55 H24 0.2689 -1.6500 0.0927 H 1 noname 0.0247 56 H25 -0.2832 -0.1371 -0.6654 H 1 noname 0.0247 57 H26 1.1648 -0.1371 0.3699 H 1 noname 0.0247 58 H27 0.3021 -1.7366 4.6205 H 1 noname 0.0580 59 H28 -1.4917 -1.2525 4.9557 H 1 noname 0.0580 60 H29 2.9615 2.0481 -0.4993 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 @SUBSTRUCTURE 1 noname 1