@MOLECULE 251600 62 67 1 SMALL USER_CHARGES @ATOM 1 S1 -4.8316 -2.5275 -2.5569 S 1 noname 0.0495 2 O1 -3.8327 -1.5218 -3.2801 O.2 1 noname -0.1896 3 O2 -6.3312 -2.1044 -2.8737 O.2 1 noname -0.1896 4 C1 -4.5903 -2.6157 -0.7296 C.3 1 noname 0.1277 5 C2 -4.5577 -4.1717 -3.2364 C.3 1 noname 0.0469 6 C3 -3.2212 -2.9828 -0.2066 C.2 1 noname 0.0571 7 C4 -5.0549 -1.2977 -0.0123 C.3 1 noname -0.0016 8 C5 -5.5680 -3.8325 -0.5661 C.3 1 noname -0.0016 9 N1 -3.0482 -3.9901 0.7151 N.2 1 noname -0.2339 10 C6 -2.0499 -2.3120 -0.6508 C.2 1 noname 0.0534 11 C7 -6.5496 -1.2769 0.4441 C.3 1 noname 0.0488 12 C8 -6.4289 -3.7975 0.7274 C.3 1 noname 0.0488 13 C9 -1.8457 -4.4835 1.1334 C.2 1 noname 0.0574 14 O3 -2.2223 -1.2023 -1.4367 O.3 1 noname -0.2553 15 C10 -0.7855 -2.8387 -0.2808 C.2 1 noname 0.0731 16 O4 -7.0472 -2.5135 1.0441 O.3 1 noname -0.3811 17 N2 -0.7820 -3.8851 0.5707 N.2 1 noname -0.2191 18 C11 -1.6257 -5.5254 2.0829 C.2 1 noname -0.0001 19 C12 -1.3198 -0.1025 -1.2651 C.3 1 noname 0.0552 20 N3 0.4423 -2.3389 -0.7121 N.3 1 noname -0.0781 21 C13 -0.2926 -5.9838 2.4375 C.2 1 noname -0.0066 22 C14 -2.7227 -6.1706 2.7334 C.2 1 noname -0.0156 23 C15 -0.0052 -0.2479 -2.0691 C.3 1 noname -0.0107 24 C16 0.5494 -1.6878 -2.0250 C.3 1 noname 0.0416 25 C17 1.6082 -2.4595 0.1553 C.3 1 noname 0.0285 26 C18 -0.1063 -7.0275 3.3502 C.2 1 noname -0.0793 27 C19 0.9915 -5.6039 2.0368 C.2 1 noname -0.0304 28 C20 -2.5231 -7.2296 3.6653 C.2 1 noname -0.0383 29 C21 1.9912 -1.7085 -2.6218 C.3 1 noname 0.0628 30 C22 2.8465 -2.9498 -0.6564 C.3 1 noname 0.0599 31 N4 1.2112 -7.2717 3.4903 N.3 1 noname -0.0764 32 C23 -1.2054 -7.6677 3.9742 C.2 1 noname -0.0289 33 C24 1.8984 -6.4222 2.7061 C.2 1 noname -0.1103 34 O5 2.6676 -2.8876 -2.1052 O.3 1 noname -0.3783 35 H1 -4.4387 -4.8862 -2.4219 H 1 noname 0.0426 36 H2 -5.4122 -4.4585 -3.8494 H 1 noname 0.0426 37 H3 -3.6564 -4.1660 -3.8494 H 1 noname 0.0426 38 H4 -4.4707 -1.2419 0.9062 H 1 noname 0.0313 39 H5 -4.9696 -0.5103 -0.7611 H 1 noname 0.0313 40 H6 -6.2773 -3.7583 -1.3904 H 1 noname 0.0313 41 H7 -4.9339 -4.7140 -0.4705 H 1 noname 0.0313 42 H8 -6.6223 -0.5444 1.2481 H 1 noname 0.0567 43 H9 -7.1515 -1.1586 -0.4569 H 1 noname 0.0567 44 H10 -7.2735 -4.4655 0.5585 H 1 noname 0.0567 45 H11 -5.7490 -3.9784 1.5600 H 1 noname 0.0567 46 H12 -1.8563 0.7545 -1.6723 H 1 noname 0.0572 47 H13 -1.0581 -0.1291 -0.2073 H 1 noname 0.0572 48 H14 -3.7396 -5.8462 2.5128 H 1 noname 0.0630 49 H15 -0.2617 -0.0537 -3.1106 H 1 noname 0.0307 50 H16 0.7319 0.3763 -1.5638 H 1 noname 0.0307 51 H17 -0.1126 -2.3396 -2.5952 H 1 noname 0.0496 52 H18 1.8172 -1.4468 0.5000 H 1 noname 0.0459 53 H19 1.3533 -3.2382 0.8742 H 1 noname 0.0459 54 H20 1.2407 -4.8124 1.3300 H 1 noname 0.0643 55 H21 -3.3798 -7.7052 4.1427 H 1 noname 0.0623 56 H22 1.9136 -1.8553 -3.6991 H 1 noname 0.0583 57 H23 2.5376 -0.8522 -2.2264 H 1 noname 0.0583 58 H24 3.6596 -2.2536 -0.4507 H 1 noname 0.0580 59 H25 2.9702 -4.0111 -0.4410 H 1 noname 0.0580 60 H26 1.6180 -7.9779 4.0869 H 1 noname 0.1522 61 H27 -1.0402 -8.4825 4.6790 H 1 noname 0.0642 62 H28 2.9854 -6.4009 2.6279 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 19 23 1 25 24 20 1 26 20 25 1 27 21 26 1 28 21 27 1 29 22 28 2 30 23 24 1 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 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 25 53 1 59 27 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1