@MOLECULE 251634 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 -5.5399 -6.1579 0.6830 S 1 noname 0.0491 2 O1 -5.7124 -5.5012 2.1207 O.2 1 noname -0.1898 3 O2 -6.4277 -7.4738 0.5914 O.2 1 noname -0.1898 4 C1 -6.0694 -4.9879 -0.5784 C.3 1 noname 0.1178 5 C2 -3.8103 -6.5814 0.4204 C.3 1 noname 0.0468 6 C3 -5.2920 -3.7580 -0.4584 C.2 1 noname 0.0572 7 C4 -5.8486 -5.5976 -1.9642 C.3 1 noname -0.0376 8 C5 -7.5547 -4.6729 -0.3905 C.3 1 noname -0.0376 9 N1 -3.9480 -3.7684 -0.5854 N.2 1 noname -0.2327 10 C6 -5.9164 -2.5310 -0.2080 C.2 1 noname 0.0546 11 C7 -3.1555 -2.6520 -0.5493 C.2 1 noname 0.0578 12 O3 -7.2842 -2.4911 -0.0803 O.3 1 noname -0.2540 13 C8 -5.1106 -1.3550 -0.0738 C.2 1 noname 0.0735 14 N2 -3.7621 -1.4546 -0.3226 N.2 1 noname -0.2178 15 C9 -1.7283 -2.7483 -0.6397 C.2 1 noname 0.0166 16 C10 -7.7542 -1.5997 0.9457 C.3 1 noname 0.0719 17 N3 -5.7006 -0.2102 0.4884 N.3 1 noname -0.0766 18 C11 -0.8244 -1.6360 -0.6851 C.2 1 noname -0.0084 19 C12 -1.1095 -4.0517 -0.6465 C.2 1 noname 0.0366 20 C13 -7.1033 -0.1872 0.8911 C.3 1 noname 0.0633 21 C14 -4.9117 0.9540 0.8349 C.3 1 noname 0.0286 22 C15 0.5729 -1.8090 -0.7779 C.2 1 noname -0.0648 23 C16 -1.0100 -0.2472 -0.6694 C.2 1 noname -0.0315 24 C17 0.2942 -4.2365 -0.7289 C.2 1 noname 0.0462 25 C18 -7.7177 0.8938 -0.0509 C.3 1 noname 0.0650 26 C19 -5.6083 2.2785 0.4367 C.3 1 noname 0.0600 27 N4 1.1957 -0.6250 -0.8325 N.3 1 noname -0.0776 28 C20 1.1516 -3.1076 -0.8050 C.2 1 noname 0.0227 29 C21 0.2542 0.3385 -0.7656 C.2 1 noname -0.1107 30 F1 0.7948 -5.4373 -0.7346 F 1 noname -0.1630 31 O4 -6.9957 2.1756 -0.0498 O.3 1 noname -0.3782 32 H1 -3.3156 -6.7026 1.3840 H 1 noname 0.0426 33 H2 -3.7457 -7.5135 -0.1410 H 1 noname 0.0426 34 H3 -3.3223 -5.7846 -0.1410 H 1 noname 0.0426 35 H4 -5.8606 -6.6849 -1.8890 H 1 noname 0.0253 36 H5 -6.6429 -5.2711 -2.6355 H 1 noname 0.0253 37 H6 -4.8851 -5.2711 -2.3556 H 1 noname 0.0253 38 H7 -7.7840 -4.6242 0.6740 H 1 noname 0.0253 39 H8 -7.7845 -3.7143 -0.8558 H 1 noname 0.0253 40 H9 -8.1539 -5.4555 -0.8558 H 1 noname 0.0253 41 H10 -8.8159 -1.4769 0.7316 H 1 noname 0.0589 42 H11 -7.4367 -2.0683 1.8772 H 1 noname 0.0589 43 H12 -1.7346 -4.9426 -0.5864 H 1 noname 0.0661 44 H13 -7.2145 0.0999 1.9367 H 1 noname 0.0520 45 H14 -4.8467 0.9348 1.9228 H 1 noname 0.0459 46 H15 -4.0068 0.8685 0.2333 H 1 noname 0.0459 47 H16 -1.9614 0.2798 -0.5961 H 1 noname 0.0643 48 H17 -7.6146 0.5211 -1.0700 H 1 noname 0.0583 49 H18 -8.7048 1.1339 0.3444 H 1 noname 0.0583 50 H19 -5.6883 2.8672 1.3506 H 1 noname 0.0580 51 H20 -5.0540 2.6695 -0.4166 H 1 noname 0.0580 52 H21 2.1928 -0.4844 -0.9098 H 1 noname 0.1522 53 H22 2.2313 -3.2353 -0.8825 H 1 noname 0.0673 54 H23 0.4765 1.4054 -0.7859 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 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 2 30 23 29 2 31 24 30 1 32 24 28 1 33 25 31 1 34 26 31 1 35 27 29 1 36 5 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 23 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 29 54 1 @SUBSTRUCTURE 1 noname 1