@MOLECULE 72941967 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 5.9018 5.4007 -6.9609 S.2 1 noname -0.1322 2 O1 5.6415 0.5947 -2.5793 O.3 1 noname -0.1471 3 O2 12.1698 -3.5199 0.8313 O.3 1 noname -0.2769 4 O3 4.7432 -1.0983 -3.7622 O.2 1 noname -0.2472 5 N1 6.1843 3.1481 -8.2568 N.3 1 noname -0.1371 6 C1 5.0329 -1.4807 -1.4624 C.3 1 noname 0.0677 7 C2 6.3646 -1.6804 -0.8982 C.2 1 noname -0.0444 8 C3 8.4028 -2.9548 -0.7648 C.2 1 noname -0.0481 9 C4 7.1350 -2.7647 -1.3019 C.2 1 noname -0.0418 10 C5 8.9003 -2.0608 0.1762 C.2 1 noname -0.0323 11 C6 6.8620 -0.7864 0.0428 C.2 1 noname -0.0482 12 C7 4.4253 -2.8364 -1.8278 C.3 1 noname -0.0489 13 C8 8.1299 -0.9766 0.5799 C.2 1 noname -0.0430 14 C9 5.1313 -0.6525 -2.6607 C.2 1 noname 0.1616 15 C10 9.1733 -4.0391 -1.1685 C.2 1 noname -0.0375 16 C11 10.1681 -2.2510 0.7133 C.2 1 noname -0.0172 17 C12 10.9385 -3.3352 0.3096 C.2 1 noname 0.0044 18 C13 10.4411 -4.2292 -0.6314 C.2 1 noname -0.0259 19 C14 5.7325 1.3605 -3.6874 C.2 1 noname 0.0128 20 C15 6.2577 2.6447 -3.6035 C.2 1 noname -0.0099 21 C16 5.3009 0.8647 -4.9121 C.2 1 noname -0.0099 22 C17 5.9198 2.9374 -5.9692 C.2 1 noname -0.0310 23 C18 6.3514 3.4331 -4.7444 C.2 1 noname -0.0230 24 C19 5.3946 1.6532 -6.0531 C.2 1 noname -0.0230 25 C20 12.0741 -4.3254 1.9968 C.3 1 noname 0.0423 26 C21 6.0115 3.7088 -7.0855 C.2 1 noname -0.0312 27 H1 4.3982 -0.9840 -0.7286 H 1 noname 0.0456 28 H2 6.7700 -3.4207 -1.9924 H 1 noname 0.0632 29 H3 6.2967 0.0092 0.3391 H 1 noname 0.0625 30 H4 3.4311 -2.6873 -2.2491 H 1 noname 0.0242 31 H5 4.3518 -3.4547 -0.9332 H 1 noname 0.0242 32 H6 5.0600 -3.3332 -2.5616 H 1 noname 0.0242 33 H7 8.4949 -0.3205 1.2704 H 1 noname 0.0629 34 H8 8.8082 -4.6951 -1.8590 H 1 noname 0.0630 35 H9 10.5331 -1.5949 1.4038 H 1 noname 0.0656 36 H10 11.0064 -5.0249 -0.9276 H 1 noname 0.0650 37 H11 6.5744 3.0085 -2.7048 H 1 noname 0.0650 38 H12 4.9154 -0.0776 -4.9737 H 1 noname 0.0650 39 H13 6.7369 4.3755 -4.6829 H 1 noname 0.0630 40 H14 5.0779 1.2894 -6.9518 H 1 noname 0.0630 41 H15 13.0683 -4.4745 2.4181 H 1 noname 0.0535 42 H16 11.4394 -3.8286 2.7306 H 1 noname 0.0535 43 H17 11.6412 -5.2912 1.7365 H 1 noname 0.0535 44 H18 6.2285 3.8347 -8.9405 H 1 noname 0.1251 45 H19 5.4411 2.5533 -8.4433 H 1 noname 0.1251 @BOND 1 1 26 2 2 2 14 1 3 2 19 1 4 3 17 1 5 3 25 1 6 4 14 2 7 5 26 1 8 5 44 1 9 5 45 1 10 6 7 1 11 6 12 1 12 6 14 1 13 6 27 1 14 7 9 2 15 7 11 1 16 8 9 1 17 8 10 2 18 8 15 1 19 9 28 1 20 10 13 1 21 10 16 1 22 11 13 2 23 11 29 1 24 12 30 1 25 12 31 1 26 12 32 1 27 13 33 1 28 15 18 2 29 15 34 1 30 16 17 2 31 16 35 1 32 17 18 1 33 18 36 1 34 19 20 2 35 19 21 1 36 20 23 1 37 20 37 1 38 21 24 2 39 21 38 1 40 22 23 2 41 22 24 1 42 22 26 1 43 23 39 1 44 24 40 1 45 25 41 1 46 25 42 1 47 25 43 1 @SUBSTRUCTURE 1 noname 1