@MOLECULE 222570 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 0.1446 1.1267 1.1400 S.3 1 noname -0.0998 2 C1 1.3384 1.9684 0.2131 C.2 1 noname 0.0139 3 C2 -1.4200 1.1325 0.2499 C.3 1 noname -0.0134 4 C3 2.1526 1.2813 -0.7289 C.2 1 noname 0.0592 5 C4 1.5334 3.3573 0.3694 C.2 1 noname 0.0292 6 N1 3.1103 1.9562 -1.4257 N.2 1 noname -0.2275 7 N2 1.9832 -0.0168 -1.0824 N.3 1 noname -0.0869 8 N3 2.4985 3.9548 -0.3926 N.2 1 noname -0.2523 9 C5 3.3149 3.2982 -1.2949 C.2 1 noname 0.0657 10 C6 2.6244 -1.0773 -0.3364 C.3 1 noname 0.0282 11 C7 1.2745 -0.2410 -2.3181 C.3 1 noname 0.0282 12 C8 4.3048 3.9576 -2.0585 C.2 1 noname -0.0182 13 C9 3.1608 -2.2072 -1.2736 C.3 1 noname 0.0599 14 C10 2.2629 -0.9372 -3.2963 C.3 1 noname 0.0599 15 C11 4.4277 5.3593 -1.8374 C.2 1 noname -0.0128 16 C12 5.1344 3.2246 -2.9821 C.2 1 noname -0.0128 17 O1 3.2190 -1.8658 -2.6938 O.3 1 noname -0.3786 18 C13 5.4177 6.0466 -2.5431 C.2 1 noname -0.0220 19 C14 6.1237 3.9082 -3.7104 C.2 1 noname -0.0220 20 C15 6.2473 5.3050 -3.4767 C.2 1 noname -0.0042 21 N4 7.2189 5.8420 -4.2462 N.3 1 noname -0.1235 22 C16 7.0733 7.1757 -4.6308 C.2 1 noname 0.1210 23 O2 6.0108 7.7593 -4.3258 O.2 1 noname -0.2543 24 N5 8.0370 7.9000 -5.3338 N.3 1 noname -0.1180 25 C17 7.7596 9.1972 -5.6238 C.2 1 noname 0.0128 26 C18 8.7815 9.8452 -6.3777 C.2 1 noname 0.0221 27 C19 6.5884 9.9691 -5.2706 C.2 1 noname -0.0159 28 N6 8.5575 11.1539 -6.7025 N.2 1 noname -0.2473 29 C20 6.3676 11.3252 -5.6136 C.2 1 noname -0.0194 30 C21 7.4401 11.8784 -6.3621 C.2 1 noname -0.0041 31 H1 -2.2439 1.1356 0.9635 H 1 noname 0.0347 32 H2 -1.4784 2.0227 -0.3763 H 1 noname 0.0347 33 H3 -1.4850 0.2428 -0.3763 H 1 noname 0.0347 34 H4 0.9489 3.9580 1.0662 H 1 noname 0.0853 35 H5 3.4848 -0.6045 0.1371 H 1 noname 0.0459 36 H6 1.8317 -1.5055 0.2771 H 1 noname 0.0459 37 H7 0.4725 -0.9404 -2.0818 H 1 noname 0.0459 38 H8 1.0374 0.7472 -2.7120 H 1 noname 0.0459 39 H9 4.2012 -2.3787 -0.9974 H 1 noname 0.0580 40 H10 2.4420 -3.0251 -1.2249 H 1 noname 0.0580 41 H11 1.6600 -1.5656 -3.9519 H 1 noname 0.0580 42 H12 2.8876 -0.1503 -3.7188 H 1 noname 0.0580 43 H13 3.7787 5.8940 -1.1439 H 1 noname 0.0630 44 H14 5.0135 2.1514 -3.1299 H 1 noname 0.0630 45 H15 5.5379 7.1164 -2.3726 H 1 noname 0.0639 46 H16 6.7622 3.3822 -4.4201 H 1 noname 0.0639 47 H17 8.0106 5.2774 -4.5191 H 1 noname 0.1385 48 H18 8.9148 7.4949 -5.6260 H 1 noname 0.1385 49 H19 9.7028 9.3567 -6.6949 H 1 noname 0.0856 50 H20 5.8006 9.4849 -4.6935 H 1 noname 0.0640 51 H21 5.4727 11.8807 -5.3329 H 1 noname 0.0639 52 H22 7.4036 12.9161 -6.6936 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 5 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 18 45 1 49 19 46 1 50 21 47 1 51 24 48 1 52 26 49 1 53 27 50 1 54 29 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1