@MOLECULE 178317 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4087 -1.0528 2.2044 O.2 1 noname -0.2883 2 C1 -1.2652 -0.9344 0.9683 C.2 1 noname 0.0381 3 N1 -1.8149 -1.8426 -0.0494 N.3 1 noname -0.0608 4 C2 -0.5156 0.1408 0.2876 C.2 1 noname 0.0400 5 C3 -0.8645 -2.9240 -0.3894 C.3 1 noname 0.0353 6 C4 -3.0919 -1.7000 -0.6301 C.3 1 noname 0.0034 7 C5 0.7146 -0.2340 -0.3183 C.2 1 noname 0.1073 8 C6 -0.9945 1.4950 0.1955 C.2 1 noname 0.0735 9 C7 0.4033 -2.4500 -1.1545 C.3 1 noname 0.0843 10 C8 -2.9886 -0.8246 -1.8806 C.3 1 noname -0.0519 11 O2 1.2135 -1.5299 -0.3860 O.3 1 noname -0.2253 12 N2 1.4936 0.7355 -0.8737 N.2 1 noname -0.2090 13 N3 -0.1269 2.3317 -0.4021 N.2 1 noname -0.2377 14 C9 -2.2537 2.1280 0.6313 C.2 1 noname -0.0616 15 C10 1.2457 -3.6652 -1.5479 C.3 1 noname -0.0342 16 C11 -0.0894 -1.6788 -2.3806 C.3 1 noname -0.0342 17 C12 1.0959 2.0344 -0.9021 C.2 1 noname 0.1038 18 C13 -2.4923 3.5511 0.4782 C.2 1 noname -0.0303 19 C14 -3.3063 1.3396 1.2253 C.2 1 noname -0.0303 20 N4 1.8408 3.0661 -1.3851 N.3 1 noname -0.0531 21 C15 -3.7127 4.1634 0.9100 C.2 1 noname -0.0608 22 C16 -4.5314 1.9030 1.6713 C.2 1 noname -0.0608 23 C17 2.3995 3.0368 -2.7190 C.3 1 noname 0.0296 24 C18 1.9315 4.2798 -0.5989 C.3 1 noname 0.0296 25 C19 -4.7015 3.3145 1.5025 C.2 1 noname -0.0200 26 C20 2.2719 4.4107 -3.4789 C.3 1 noname 0.0600 27 C21 1.2017 5.4202 -1.3813 C.3 1 noname 0.0600 28 N5 -5.8466 3.8703 1.9212 N.3 1 noname -0.1540 29 O3 1.4403 5.4297 -2.8276 O.3 1 noname -0.3786 30 H1 -0.5240 -3.3064 0.5728 H 1 noname 0.0465 31 H2 -1.4155 -3.5733 -1.0698 H 1 noname 0.0465 32 H3 -3.3811 -2.7039 -0.9410 H 1 noname 0.0433 33 H4 -3.6875 -1.1660 0.1103 H 1 noname 0.0433 34 H5 -2.9157 -1.4595 -2.7636 H 1 noname 0.0243 35 H6 -3.8752 -0.1953 -1.9578 H 1 noname 0.0243 36 H7 -2.1013 -0.1953 -1.8113 H 1 noname 0.0243 37 H8 1.5963 -4.1709 -0.6481 H 1 noname 0.0260 38 H9 0.6391 -4.3522 -2.1378 H 1 noname 0.0260 39 H10 2.1019 -3.3382 -2.1378 H 1 noname 0.0260 40 H11 -0.3996 -2.3832 -3.1524 H 1 noname 0.0260 41 H12 -0.9356 -1.0519 -2.0996 H 1 noname 0.0260 42 H13 0.7160 -1.0519 -2.7633 H 1 noname 0.0260 43 H14 -1.7286 4.1818 0.0231 H 1 noname 0.0630 44 H15 -3.1691 0.2647 1.3431 H 1 noname 0.0630 45 H16 -3.8825 5.2336 0.7923 H 1 noname 0.0639 46 H17 -5.3049 1.2812 2.1220 H 1 noname 0.0639 47 H18 3.4611 2.8456 -2.5624 H 1 noname 0.0459 48 H19 1.7873 2.3090 -3.2516 H 1 noname 0.0459 49 H20 1.3747 4.0820 0.3171 H 1 noname 0.0459 50 H21 2.9929 4.5227 -0.5498 H 1 noname 0.0459 51 H22 3.2671 4.8551 -3.4949 H 1 noname 0.0580 52 H23 1.7514 4.2058 -4.4144 H 1 noname 0.0580 53 H24 0.1320 5.2339 -1.2862 H 1 noname 0.0580 54 H25 1.6240 6.3626 -1.0326 H 1 noname 0.0580 55 H26 -5.8962 4.8666 2.0790 H 1 noname 0.1242 56 H27 -6.6601 3.2929 2.0790 H 1 noname 0.1242 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 10 34 1 38 10 35 1 39 10 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 16 42 1 46 18 43 1 47 19 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 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 @SUBSTRUCTURE 1 noname 1