@MOLECULE 251586 58 63 1 SMALL USER_CHARGES @ATOM 1 S1 -7.4673 -5.2114 -1.1197 S 1 noname 0.0495 2 O1 -7.4802 -6.2547 0.0800 O.2 1 noname -0.1896 3 O2 -8.8323 -4.3959 -1.1277 O.2 1 noname -0.1896 4 C1 -6.0893 -4.0726 -0.9098 C.3 1 noname 0.1277 5 C2 -7.2856 -6.0922 -2.6789 C.3 1 noname 0.0469 6 C3 -4.8578 -4.9538 -0.8412 C.2 1 noname 0.0581 7 C4 -6.1034 -3.2574 -2.2399 C.3 1 noname -0.0016 8 C5 -6.3846 -3.2664 0.3985 C.3 1 noname -0.0016 9 N1 -3.8198 -4.5868 -0.0399 N.2 1 noname -0.2307 10 C6 -4.7416 -6.1671 -1.5616 C.2 1 noname 0.0564 11 C7 -6.4561 -1.7541 -2.1405 C.3 1 noname 0.0488 12 C8 -5.8454 -1.8089 0.3626 C.3 1 noname 0.0488 13 C9 -2.6952 -5.3151 0.1522 C.2 1 noname 0.0588 14 O3 -5.7968 -6.6441 -2.3342 O.3 1 noname -0.2538 15 C10 -3.5246 -6.9083 -1.4521 C.2 1 noname 0.0741 16 O4 -6.1097 -1.0790 -0.8833 O.3 1 noname -0.3811 17 N2 -2.5880 -6.4651 -0.5663 N.2 1 noname -0.2158 18 C11 -1.6852 -4.8312 1.0465 C.2 1 noname 0.0173 19 C12 -5.4160 -7.2899 -3.5617 C.3 1 noname 0.0719 20 N3 -3.3338 -7.9749 -2.3131 N.3 1 noname -0.0765 21 C13 -0.5589 -5.5950 1.4912 C.2 1 noname -0.0037 22 C14 -1.7275 -3.4907 1.5365 C.2 1 noname 0.0028 23 C15 -4.3207 -8.3544 -3.3264 C.3 1 noname 0.0633 24 C16 -2.1383 -8.7928 -2.2691 C.3 1 noname 0.0286 25 C17 0.4483 -5.0564 2.3113 C.2 1 noname 0.0326 26 C18 -0.1905 -6.9176 1.2576 C.2 1 noname -0.0321 27 N4 -0.7336 -2.9999 2.3390 N.2 1 noname -0.2487 28 C19 -4.8615 -9.7361 -2.8614 C.3 1 noname 0.0650 29 C20 -2.5750 -10.2717 -2.0058 C.3 1 noname 0.0600 30 N5 1.3877 -5.9822 2.5549 N.3 1 noname -0.0476 31 C21 0.3609 -3.7202 2.7434 C.2 1 noname 0.0095 32 C22 1.0183 -7.1169 1.9274 C.2 1 noname -0.1092 33 O5 -3.7268 -10.6577 -2.8209 O.3 1 noname -0.3782 34 H1 -7.3071 -7.1662 -2.4941 H 1 noname 0.0426 35 H2 -8.1038 -5.8219 -3.3465 H 1 noname 0.0426 36 H3 -6.3358 -5.8219 -3.1404 H 1 noname 0.0426 37 H4 -5.0761 -3.2820 -2.6033 H 1 noname 0.0313 38 H5 -6.9034 -3.6952 -2.8371 H 1 noname 0.0313 39 H6 -7.4694 -3.1799 0.4607 H 1 noname 0.0313 40 H7 -5.8314 -3.7678 1.1927 H 1 noname 0.0313 41 H8 -5.8492 -1.2474 -2.8909 H 1 noname 0.0567 42 H9 -7.5433 -1.6914 -2.1858 H 1 noname 0.0567 43 H10 -6.3930 -1.2536 1.1241 H 1 noname 0.0567 44 H11 -4.7586 -1.8759 0.4129 H 1 noname 0.0567 45 H12 -6.3136 -7.8089 -3.8980 H 1 noname 0.0589 46 H13 -4.9818 -6.4995 -4.1739 H 1 noname 0.0589 47 H14 -2.5483 -2.8175 1.2890 H 1 noname 0.0847 48 H15 -3.8164 -8.4026 -4.2915 H 1 noname 0.0520 49 H16 -1.7027 -8.7360 -3.2667 H 1 noname 0.0459 50 H17 -1.5712 -8.4437 -1.4062 H 1 noname 0.0459 51 H18 -0.7394 -7.6513 0.6673 H 1 noname 0.0643 52 H19 -5.2100 -9.6373 -1.8333 H 1 noname 0.0583 53 H20 -5.5341 -10.1153 -3.6308 H 1 noname 0.0583 54 H21 -1.7632 -10.9168 -2.3420 H 1 noname 0.0580 55 H22 -2.9265 -10.3301 -0.9757 H 1 noname 0.0580 56 H23 2.2211 -5.8491 3.1098 H 1 noname 0.1522 57 H24 1.1196 -3.2561 3.3736 H 1 noname 0.0859 58 H25 1.5986 -8.0392 1.9566 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 2 35 27 31 1 36 28 33 1 37 29 33 1 38 30 32 1 39 5 34 1 40 5 35 1 41 5 36 1 42 7 37 1 43 7 38 1 44 8 39 1 45 8 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 12 44 1 50 19 45 1 51 19 46 1 52 22 47 1 53 23 48 1 54 24 49 1 55 24 50 1 56 26 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 31 57 1 63 32 58 1 @SUBSTRUCTURE 1 noname 1