@MOLECULE 251590 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 -6.2492 3.4423 -2.7416 S 1 noname 0.0495 2 O1 -6.3663 4.3520 -4.0595 O.2 1 noname -0.1896 3 O2 -5.5251 4.3746 -1.6309 O.2 1 noname -0.1896 4 C1 -5.0321 2.0548 -3.1088 C.3 1 noname 0.1277 5 C2 -7.9913 3.1143 -2.1681 C.3 1 noname 0.0469 6 C3 -4.4465 1.2914 -1.9140 C.2 1 noname 0.0589 7 C4 -5.7123 1.0125 -4.0838 C.3 1 noname -0.0016 8 C5 -3.8554 2.8862 -3.7719 C.3 1 noname -0.0016 9 N1 -3.1304 0.9207 -1.8857 N.2 1 noname -0.2271 10 C6 -5.1875 0.8492 -0.7832 C.2 1 noname 0.0596 11 C7 -5.4701 1.2776 -5.6065 C.3 1 noname 0.0488 12 C8 -3.2059 2.2495 -5.0368 C.3 1 noname 0.0488 13 C9 -2.5281 0.2070 -0.8901 C.2 1 noname 0.0600 14 O3 -6.4873 1.2533 -0.6615 O.3 1 noname -0.2535 15 C10 -4.6135 0.0441 0.2450 C.2 1 noname 0.0750 16 O4 -4.0981 1.5948 -5.9842 O.3 1 noname -0.3811 17 N2 -3.2856 -0.2169 0.1577 N.2 1 noname -0.2122 18 C11 -1.1467 -0.1120 -0.9544 C.2 1 noname 0.0505 19 C12 -7.4032 0.2568 -0.1964 C.3 1 noname 0.0719 20 N3 -5.4566 -0.4348 1.2509 N.3 1 noname -0.0765 21 C13 -0.5670 -0.6121 -2.1652 C.2 1 noname 0.0618 22 C14 -0.2684 0.0056 0.1673 C.2 1 noname 0.0023 23 C15 -6.9121 -0.2574 1.1732 C.3 1 noname 0.0633 24 C16 -4.9644 -1.0938 2.4495 C.3 1 noname 0.0286 25 F1 -1.2760 -0.7750 -3.2502 F 1 noname -0.1581 26 C17 0.7939 -1.0041 -2.2606 C.2 1 noname 0.0148 27 C18 1.0782 -0.3779 0.0572 C.2 1 noname -0.0816 28 C19 -0.4473 0.4612 1.4722 C.2 1 noname -0.0357 29 C20 -7.2899 0.7088 2.3388 C.3 1 noname 0.0650 30 C21 -5.4512 -0.2693 3.6891 C.3 1 noname 0.0600 31 C22 1.6411 -0.8916 -1.1351 C.2 1 noname -0.0168 32 N4 1.6947 -0.1729 1.2326 N.3 1 noname -0.0773 33 C23 0.7945 0.3343 2.0998 C.2 1 noname -0.1117 34 O5 -6.8661 0.0930 3.5904 O.3 1 noname -0.3782 35 H1 -8.0201 3.1089 -1.0785 H 1 noname 0.0426 36 H2 -8.6511 3.8957 -2.5452 H 1 noname 0.0426 37 H3 -8.3217 2.1464 -2.5452 H 1 noname 0.0426 38 H4 -5.2328 0.0558 -3.8769 H 1 noname 0.0313 39 H5 -6.7864 1.1267 -3.9377 H 1 noname 0.0313 40 H6 -4.3088 3.8134 -4.1225 H 1 noname 0.0313 41 H7 -3.0585 2.9161 -3.0288 H 1 noname 0.0313 42 H8 -5.6767 0.3420 -6.1261 H 1 noname 0.0567 43 H9 -6.0286 2.1780 -5.8625 H 1 noname 0.0567 44 H10 -2.7773 3.0709 -5.6111 H 1 noname 0.0567 45 H11 -2.5669 1.4406 -4.6825 H 1 noname 0.0567 46 H12 -8.3509 0.7740 -0.0468 H 1 noname 0.0589 47 H13 -7.3364 -0.5624 -0.9123 H 1 noname 0.0589 48 H14 -7.3578 -1.2475 1.2690 H 1 noname 0.0520 49 H15 -5.4511 -2.0688 2.4740 H 1 noname 0.0459 50 H16 -3.8775 -1.0284 2.3998 H 1 noname 0.0459 51 H17 1.1888 -1.3920 -3.1996 H 1 noname 0.0654 52 H18 -1.3700 0.8396 1.9121 H 1 noname 0.0643 53 H19 -6.6951 1.6163 2.2353 H 1 noname 0.0583 54 H20 -8.3769 0.7725 2.3896 H 1 noname 0.0583 55 H21 -5.3882 -0.9215 4.5602 H 1 noname 0.0580 56 H22 -4.9166 0.6806 3.6797 H 1 noname 0.0580 57 H23 2.6884 -1.1896 -1.1846 H 1 noname 0.0643 58 H24 2.6661 -0.3665 1.4301 H 1 noname 0.1522 59 H25 1.0301 0.5968 3.1311 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 22 28 1 31 23 29 1 32 24 30 1 33 26 31 2 34 27 32 1 35 27 31 1 36 28 33 2 37 29 34 1 38 30 34 1 39 32 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 23 48 1 54 24 49 1 55 24 50 1 56 26 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 32 58 1 64 33 59 1 @SUBSTRUCTURE 1 noname 1