@MOLECULE 174748 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 9.3997 0.5925 1.2367 O.3 1 noname -0.3783 2 C1 8.3710 0.9602 0.2685 C.3 1 noname 0.0625 3 C2 9.0135 -0.0073 2.5123 C.3 1 noname 0.0599 4 C3 7.0889 1.6021 0.9006 C.3 1 noname 0.0365 5 C4 7.5120 0.0951 2.9108 C.3 1 noname 0.0284 6 N1 6.9761 1.3157 2.3454 N.3 1 noname -0.0853 7 C5 7.1030 3.0898 0.4702 C.3 1 noname -0.0469 8 C6 6.4307 2.2030 3.2444 C.2 1 noname 0.0634 9 N2 7.2862 2.6834 4.1887 N.2 1 noname -0.2174 10 C7 5.1178 2.7502 3.1744 C.2 1 noname 0.0138 11 C8 6.9488 3.6691 5.0629 C.2 1 noname 0.0857 12 C9 4.8096 3.8326 4.0512 C.2 1 noname 0.0581 13 C10 4.0744 2.3227 2.3022 C.2 1 noname -0.0077 14 N3 5.7202 4.2293 4.9576 N.2 1 noname -0.2104 15 C11 7.8727 4.2993 5.9091 C.2 1 noname 0.0313 16 N4 3.5836 4.4398 4.0367 N.2 1 noname -0.2028 17 C12 2.7983 2.9406 2.3143 C.2 1 noname -0.0084 18 C13 7.5551 5.1846 6.9335 C.2 1 noname 0.0404 19 C14 9.2487 4.3272 5.7204 C.2 1 noname -0.0316 20 C15 2.5772 4.0185 3.2061 C.2 1 noname 0.0303 21 N5 8.6826 5.8767 7.1532 N.2 1 noname -0.2865 22 N6 9.6611 5.3825 6.4526 N.3 1 noname 0.0073 23 C16 1.3392 4.6496 3.2394 C.2 1 noname -0.0263 24 C17 10.9789 5.8838 6.4580 C.3 1 noname -0.0321 25 C18 0.8819 5.2210 4.4211 C.2 1 noname -0.0219 26 C19 0.5585 4.7094 2.0909 C.2 1 noname -0.0330 27 C20 -0.3561 5.8522 4.4544 C.2 1 noname -0.0348 28 C21 -0.6795 5.3406 2.1242 C.2 1 noname -0.0496 29 C22 -1.1368 5.9120 3.3060 C.2 1 noname -0.0396 30 C23 -0.8363 6.4523 5.6957 C.3 1 noname 0.0683 31 O2 0.0729 7.4579 6.1181 O.3 1 noname -0.3915 32 H1 8.8418 1.7260 -0.3478 H 1 noname 0.0582 33 H2 8.0682 0.0124 -0.1766 H 1 noname 0.0582 34 H3 9.2256 -1.0679 2.3772 H 1 noname 0.0580 35 H4 9.5693 0.5698 3.2513 H 1 noname 0.0580 36 H5 6.1429 1.1551 0.5952 H 1 noname 0.0492 37 H6 6.9738 -0.7188 2.4250 H 1 noname 0.0459 38 H7 7.4537 0.2180 3.9923 H 1 noname 0.0459 39 H8 7.1090 3.7245 1.3564 H 1 noname 0.0247 40 H9 7.9949 3.2876 -0.1244 H 1 noname 0.0247 41 H10 6.2150 3.3045 -0.1244 H 1 noname 0.0247 42 H11 4.2571 1.5023 1.6081 H 1 noname 0.0632 43 H12 2.0044 2.5945 1.6524 H 1 noname 0.0645 44 H13 6.6092 5.3111 7.4601 H 1 noname 0.0864 45 H14 9.8729 3.6619 5.1239 H 1 noname 0.0816 46 H15 11.3149 6.0116 7.4870 H 1 noname 0.0453 47 H16 11.6368 5.1819 5.9455 H 1 noname 0.0453 48 H17 11.0039 6.8455 5.9455 H 1 noname 0.0453 49 H18 1.4942 5.1741 5.3217 H 1 noname 0.0633 50 H19 0.9170 4.2614 1.1642 H 1 noname 0.0629 51 H20 -1.2918 5.3875 1.2236 H 1 noname 0.0622 52 H21 -2.1076 6.4069 3.3321 H 1 noname 0.0626 53 H22 -1.7721 6.9624 5.4673 H 1 noname 0.0614 54 H23 -0.8112 5.6764 6.4609 H 1 noname 0.0614 55 H24 0.0973 7.4849 7.0774 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 17 20 2 23 18 21 2 24 19 22 1 25 20 23 1 26 21 22 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 27 30 1 34 28 29 1 35 30 31 1 36 2 32 1 37 2 33 1 38 3 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 7 39 1 44 7 40 1 45 7 41 1 46 13 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 24 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 28 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1