@MOLECULE 50308773 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 11.0288 -3.6614 1.3516 O.2 1 noname -0.2543 2 C1 11.3079 -4.8521 1.0933 C.2 1 noname 0.1210 3 N1 12.6608 -5.1935 1.0557 N.3 1 noname -0.1180 4 N2 10.2391 -5.7203 0.8685 N.3 1 noname -0.1234 5 C2 13.5900 -4.2264 1.2770 C.2 1 noname 0.0128 6 C3 8.9839 -5.2061 0.8282 C.2 1 noname -0.0032 7 C4 14.9207 -4.6797 1.2588 C.2 1 noname 0.0221 8 C5 13.3587 -2.8098 1.5274 C.2 1 noname -0.0159 9 C6 8.0262 -6.1582 1.2704 C.2 1 noname -0.0218 10 C7 8.6421 -3.8584 0.4208 C.2 1 noname -0.0218 11 N3 15.9164 -3.7531 1.4801 N.2 1 noname -0.2473 12 C8 14.3890 -1.8643 1.7542 C.2 1 noname -0.0194 13 C9 6.6656 -5.7560 1.3179 C.2 1 noname -0.0117 14 C10 7.2991 -3.4676 0.4798 C.2 1 noname -0.0117 15 C11 15.6876 -2.4098 1.7179 C.2 1 noname -0.0041 16 C12 6.3167 -4.4186 0.9267 C.2 1 noname -0.0180 17 C13 4.9590 -3.9994 0.9512 C.2 1 noname 0.0789 18 N4 4.6549 -2.7165 0.6082 N.2 1 noname -0.2471 19 N5 3.9080 -4.8249 1.2688 N.2 1 noname -0.2317 20 C14 3.4154 -2.1941 0.5268 C.2 1 noname 0.0923 21 C15 2.6385 -4.3555 1.2302 C.2 1 noname 0.1482 22 N6 3.3283 -0.9394 0.0359 N.3 1 noname -0.0765 23 C16 2.3520 -3.0514 0.8643 C.2 1 noname 0.0325 24 N7 1.4638 -4.9462 1.4803 N.3 1 noname 0.0735 25 C17 3.2491 0.1931 0.9341 C.3 1 noname 0.0282 26 C18 3.5298 -0.8049 -1.3875 C.3 1 noname 0.0282 27 N8 1.0258 -2.9040 0.8936 N.2 1 noname -0.1451 28 N9 0.5388 -4.0530 1.2683 N.2 1 noname -0.2146 29 C19 1.2651 -6.2794 1.8939 C.3 1 noname -0.0100 30 C20 4.1422 1.3817 0.4482 C.3 1 noname 0.0599 31 C21 4.8371 0.0147 -1.5929 C.3 1 noname 0.0599 32 O2 5.1107 1.0539 -0.5978 O.3 1 noname -0.3786 33 H1 12.9667 -6.1377 0.8689 H 1 noname 0.1385 34 H2 10.3730 -6.7125 0.7359 H 1 noname 0.1385 35 H3 15.1742 -5.7242 1.0774 H 1 noname 0.0856 36 H4 12.3377 -2.4285 1.5464 H 1 noname 0.0640 37 H5 8.3255 -7.1645 1.5636 H 1 noname 0.0639 38 H6 9.3888 -3.1447 0.0728 H 1 noname 0.0639 39 H7 14.1988 -0.8073 1.9408 H 1 noname 0.0639 40 H8 5.9029 -6.4610 1.6485 H 1 noname 0.0630 41 H9 7.0267 -2.4537 0.1867 H 1 noname 0.0630 42 H10 16.5517 -1.7656 1.8805 H 1 noname 0.0839 43 H11 2.2098 0.5178 0.8835 H 1 noname 0.0459 44 H12 3.6621 -0.1677 1.8760 H 1 noname 0.0459 45 H13 3.6925 -1.8145 -1.7647 H 1 noname 0.0459 46 H14 2.6907 -0.2143 -1.7552 H 1 noname 0.0459 47 H15 1.2584 -6.3248 2.9829 H 1 noname 0.0454 48 H16 0.3115 -6.6409 1.5092 H 1 noname 0.0454 49 H17 2.0720 -6.9032 1.5092 H 1 noname 0.0454 50 H18 3.4759 2.1042 -0.0231 H 1 noname 0.0580 51 H19 4.7577 1.6805 1.2967 H 1 noname 0.0580 52 H20 5.6641 -0.6861 -1.4788 H 1 noname 0.0580 53 H21 4.7146 0.5660 -2.5252 H 1 noname 0.0580 @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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 30 32 1 36 31 32 1 37 3 33 1 38 4 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 12 39 1 44 13 40 1 45 14 41 1 46 15 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 29 47 1 52 29 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1