@MOLECULE 50400358 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 0.3365 5.1760 -0.2523 O.2 1 noname -0.2915 2 C1 0.1805 4.4751 -1.2755 C.2 1 noname -0.0336 3 N1 1.0709 3.5196 -1.5753 N.3 1 noname -0.0557 4 N2 -0.8772 4.6792 -2.0726 N.3 1 noname -0.0715 5 C2 1.0161 2.6188 -2.7458 C.3 1 noname 0.0504 6 C3 2.2798 3.1829 -0.7925 C.3 1 noname 0.0376 7 C4 -2.0862 5.1611 -1.5302 C.3 1 noname 0.0011 8 C5 1.8811 1.5101 -2.3773 C.2 1 noname 0.0336 9 C6 2.5982 1.8312 -1.2363 C.2 1 noname 0.0068 10 C7 -3.1240 5.3044 -2.6452 C.3 1 noname -0.0521 11 N3 2.0272 0.3184 -3.0079 N.2 1 noname -0.2464 12 C8 3.4901 0.8361 -0.7671 C.2 1 noname 0.0538 13 C9 2.8651 -0.6567 -2.5432 C.2 1 noname 0.0726 14 N4 3.5749 -0.3685 -1.4183 N.2 1 noname -0.2294 15 N5 4.3694 1.0492 0.2366 N.3 1 noname -0.0900 16 C10 2.9861 -1.8822 -3.1878 C.2 1 noname -0.0185 17 C11 4.0248 0.8528 1.6263 C.3 1 noname 0.0281 18 C12 5.7225 1.2836 -0.1789 C.3 1 noname 0.0281 19 C13 3.8487 -2.8496 -2.6855 C.2 1 noname -0.0122 20 C14 2.2446 -2.1404 -4.3348 C.2 1 noname -0.0122 21 C15 5.1669 0.1219 2.4397 C.3 1 noname 0.0599 22 C16 6.6016 0.0882 0.3191 C.3 1 noname 0.0599 23 C17 3.9697 -4.0751 -3.3301 C.2 1 noname -0.0223 24 C18 2.3657 -3.3659 -4.9795 C.2 1 noname -0.0223 25 O2 6.2750 -0.4414 1.6453 O.3 1 noname -0.3786 26 C19 3.2282 -4.3333 -4.4771 C.2 1 noname -0.0036 27 N6 3.3449 -5.5147 -5.0985 N.3 1 noname -0.1344 28 C20 4.5026 -6.1875 -5.0467 C.2 1 noname 0.0382 29 O3 4.6114 -7.2896 -5.6264 O.2 1 noname -0.2747 30 N7 5.5435 -5.6789 -4.3734 N.3 1 noname -0.0587 31 C21 6.7617 -6.3869 -4.3189 C.3 1 noname 0.0011 32 C22 7.7768 -5.5926 -3.4945 C.3 1 noname -0.0521 33 H1 -0.7661 4.4753 -3.0555 H 1 noname 0.1323 34 H2 0.0004 2.2322 -2.8302 H 1 noname 0.0503 35 H3 1.4762 3.1308 -3.5909 H 1 noname 0.0503 36 H4 3.0888 3.8394 -1.1125 H 1 noname 0.0488 37 H5 2.0028 3.1327 0.2606 H 1 noname 0.0488 38 H6 -2.4265 4.3827 -0.8472 H 1 noname 0.0430 39 H7 -1.8556 6.1565 -1.1506 H 1 noname 0.0430 40 H8 -3.4361 4.3153 -2.9804 H 1 noname 0.0243 41 H9 -3.9891 5.8500 -2.2683 H 1 noname 0.0243 42 H10 -2.6862 5.8500 -3.4811 H 1 noname 0.0243 43 H11 3.9262 1.8620 2.0262 H 1 noname 0.0459 44 H12 3.1598 0.1900 1.5999 H 1 noname 0.0459 45 H13 5.7011 1.2660 -1.2686 H 1 noname 0.0459 46 H14 6.0374 2.1858 0.3455 H 1 noname 0.0459 47 H15 4.4301 -2.6471 -1.7860 H 1 noname 0.0630 48 H16 1.5682 -1.3819 -4.7288 H 1 noname 0.0630 49 H17 5.6469 0.8814 3.0568 H 1 noname 0.0580 50 H18 4.7096 -0.7505 2.9066 H 1 noname 0.0580 51 H19 6.4049 -0.7463 -0.3540 H 1 noname 0.0580 52 H20 7.6160 0.4711 0.4305 H 1 noname 0.0580 53 H21 4.6461 -4.8336 -2.9361 H 1 noname 0.0639 54 H22 1.7842 -3.5684 -5.8789 H 1 noname 0.0639 55 H23 2.5603 -5.8980 -5.6060 H 1 noname 0.1384 56 H24 5.4135 -4.7862 -3.9194 H 1 noname 0.1323 57 H25 6.5358 -7.3089 -3.7831 H 1 noname 0.0430 58 H26 7.1178 -6.4281 -5.3483 H 1 noname 0.0430 59 H27 7.5817 -5.7453 -2.4330 H 1 noname 0.0243 60 H28 8.7843 -5.9343 -3.7316 H 1 noname 0.0243 61 H29 7.6874 -4.5325 -3.7316 H 1 noname 0.0243 @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 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 9 2 12 9 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 25 1 28 23 26 2 29 24 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 10 40 1 44 10 41 1 45 10 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 27 55 1 59 30 56 1 60 31 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 @SUBSTRUCTURE 1 noname 1