@MOLECULE 251613 63 68 1 SMALL USER_CHARGES @ATOM 1 S1 -7.2908 -5.1647 -1.1019 S 1 noname 0.0495 2 O1 -7.3603 -6.1796 0.1200 O.2 1 noname -0.1896 3 O2 -8.6624 -4.3673 -1.2073 O.2 1 noname -0.1896 4 C1 -5.9403 -4.0035 -0.8414 C.3 1 noname 0.1258 5 C2 -7.0100 -6.0794 -2.6265 C.3 1 noname 0.0469 6 C3 -4.7222 -4.8537 -0.7888 C.2 1 noname 0.0572 7 C4 -5.9816 -3.1379 -2.1382 C.3 1 noname -0.0124 8 C5 -6.2784 -3.2484 0.4858 C.3 1 noname -0.0124 9 N1 -3.7054 -4.5226 0.0352 N.2 1 noname -0.2337 10 C6 -4.5706 -6.0294 -1.5583 C.2 1 noname 0.0537 11 C7 -6.3411 -1.6301 -2.0182 C.3 1 noname 0.0000 12 C8 -5.7651 -1.7686 0.5407 C.3 1 noname 0.0000 13 C9 -2.5674 -5.2301 0.2244 C.2 1 noname 0.0576 14 O3 -5.6024 -6.5006 -2.3797 O.3 1 noname -0.2541 15 C10 -3.3384 -6.7574 -1.4724 C.2 1 noname 0.0733 16 N2 -6.0280 -0.9722 -0.7014 N.3 1 noname -0.3061 17 N3 -2.4181 -6.3458 -0.5479 N.2 1 noname -0.2189 18 C11 -1.5733 -4.7802 1.1624 C.2 1 noname -0.0001 19 C12 -5.1825 -7.0492 -3.6427 C.3 1 noname 0.0719 20 N4 -3.1058 -7.7733 -2.3923 N.3 1 noname -0.0766 21 C13 -4.9584 0.0069 -0.8881 C.3 1 noname -0.0133 22 C14 -0.4508 -5.5581 1.5738 C.2 1 noname -0.0066 23 C15 -1.6678 -3.4549 1.7134 C.2 1 noname -0.0156 24 C16 -4.0560 -8.0927 -3.4583 C.3 1 noname 0.0633 25 C17 -1.8949 -8.5592 -2.3628 C.3 1 noname 0.0286 26 C18 0.5291 -5.0370 2.4415 C.2 1 noname -0.0793 27 C19 -0.0477 -6.8619 1.2745 C.2 1 noname -0.0304 28 C20 -0.6880 -2.9251 2.5930 C.2 1 noname -0.0383 29 C21 -4.5757 -9.5170 -3.1192 C.3 1 noname 0.0650 30 C22 -2.2815 -10.0685 -2.2702 C.3 1 noname 0.0600 31 N5 1.4806 -5.9547 2.6530 N.3 1 noname -0.0764 32 C23 0.4316 -3.7182 2.9601 C.2 1 noname -0.0289 33 C24 1.1499 -7.0655 1.9577 C.2 1 noname -0.1103 34 O4 -3.4286 -10.4221 -3.0991 O.3 1 noname -0.3782 35 H1 -7.0479 -7.1491 -2.4206 H 1 noname 0.0426 36 H2 -7.7812 -5.8215 -3.3523 H 1 noname 0.0426 37 H3 -6.0307 -5.8215 -3.0298 H 1 noname 0.0426 38 H4 -4.9585 -3.1491 -2.5140 H 1 noname 0.0302 39 H5 -6.7862 -3.5674 -2.7351 H 1 noname 0.0302 40 H6 -7.3661 -3.1854 0.5195 H 1 noname 0.0302 41 H7 -5.7386 -3.7777 1.2710 H 1 noname 0.0302 42 H8 -5.7101 -1.1132 -2.7411 H 1 noname 0.0431 43 H9 -7.4263 -1.5733 -2.1031 H 1 noname 0.0431 44 H10 -6.3414 -1.2688 1.3192 H 1 noname 0.0431 45 H11 -4.6788 -1.8194 0.6144 H 1 noname 0.0431 46 H12 -6.0574 -7.5723 -4.0289 H 1 noname 0.0589 47 H13 -4.7649 -6.2060 -4.1927 H 1 noname 0.0589 48 H14 -4.5958 0.3388 0.0848 H 1 noname 0.0394 49 H15 -4.1400 -0.4506 -1.4441 H 1 noname 0.0394 50 H16 -5.3419 0.8624 -1.4441 H 1 noname 0.0394 51 H17 -2.5184 -2.8249 1.4533 H 1 noname 0.0630 52 H18 -3.5167 -8.0453 -4.4043 H 1 noname 0.0520 53 H19 -1.4113 -8.3891 -3.3247 H 1 noname 0.0459 54 H20 -1.3863 -8.2799 -1.4401 H 1 noname 0.0459 55 H21 -0.5647 -7.5776 0.6353 H 1 noname 0.0643 56 H22 -0.7950 -1.9136 2.9848 H 1 noname 0.0623 57 H23 -4.9660 -9.5018 -2.1016 H 1 noname 0.0583 58 H24 -5.2092 -9.8509 -3.9409 H 1 noname 0.0583 59 H25 -1.4527 -10.6400 -2.6879 H 1 noname 0.0580 60 H26 -2.6117 -10.2549 -1.2483 H 1 noname 0.0580 61 H27 2.2991 -5.8315 3.2319 H 1 noname 0.1522 62 H28 1.1994 -3.3233 3.6255 H 1 noname 0.0642 63 H29 1.7501 -7.9753 1.9493 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 16 21 1 23 18 22 2 24 18 23 1 25 24 19 1 26 20 25 1 27 24 20 1 28 22 26 1 29 22 27 1 30 23 28 2 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 2 35 27 33 2 36 28 32 1 37 29 34 1 38 30 34 1 39 31 33 1 40 5 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 12 45 1 51 19 46 1 52 19 47 1 53 21 48 1 54 21 49 1 55 21 50 1 56 23 51 1 57 24 52 1 58 25 53 1 59 25 54 1 60 27 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 32 62 1 68 33 63 1 @SUBSTRUCTURE 1 noname 1