@MOLECULE 251640 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 -7.8418 -4.9384 -1.9842 S 1 noname 0.0494 2 O1 -8.0166 -3.4724 -2.5786 O.2 1 noname -0.1896 3 O2 -8.9069 -5.1714 -0.8269 O.2 1 noname -0.1896 4 C1 -6.1434 -5.0142 -1.2793 C.3 1 noname 0.1234 5 C2 -8.0404 -6.1708 -3.2809 C.3 1 noname 0.0469 6 C3 -5.3204 -3.8014 -0.8866 C.2 1 noname 0.0574 7 C4 -6.1493 -5.9875 -0.0902 C.3 1 noname -0.0252 8 C5 -5.4373 -6.0940 -2.1098 C.3 1 noname -0.0252 9 N1 -3.9538 -3.8043 -0.9841 N.2 1 noname -0.2326 10 C6 -5.8888 -2.6598 -0.2827 C.2 1 noname 0.0548 11 C7 -5.4150 -7.0510 -0.9134 C.3 1 noname -0.0490 12 C8 -3.1129 -2.7975 -0.5991 C.2 1 noname 0.0578 13 O3 -7.2533 -2.6562 -0.0992 O.3 1 noname -0.2540 14 C9 -5.0639 -1.5418 0.0617 C.2 1 noname 0.0735 15 N2 -3.7207 -1.6723 -0.1273 N.2 1 noname -0.2177 16 C10 -1.6717 -2.9348 -0.5903 C.2 1 noname 0.0166 17 C11 -7.8333 -1.6982 0.7925 C.3 1 noname 0.0719 18 N3 -5.6551 -0.4093 0.6282 N.3 1 noname -0.0766 19 C12 -0.7362 -1.8612 -0.4119 C.2 1 noname -0.0084 20 C13 -1.0708 -4.2279 -0.7084 C.2 1 noname 0.0366 21 C14 -7.0941 -0.3385 0.8165 C.3 1 noname 0.0633 22 C15 -4.9362 0.7751 1.0633 C.3 1 noname 0.0286 23 C16 0.6647 -2.0309 -0.3699 C.2 1 noname -0.0648 24 C17 -0.9349 -0.4851 -0.2552 C.2 1 noname -0.0315 25 C18 0.3396 -4.4063 -0.6621 C.2 1 noname 0.0462 26 C19 -7.6213 0.7727 -0.1433 C.3 1 noname 0.0650 27 C20 -5.5322 2.0605 0.3745 C.3 1 noname 0.0600 28 N4 1.2770 -0.8496 -0.2029 N.3 1 noname -0.0776 29 C21 1.2325 -3.3196 -0.4981 C.2 1 noname 0.0227 30 C22 0.3241 0.1007 -0.1305 C.2 1 noname -0.1107 31 F1 0.8208 -5.6119 -0.7726 F 1 noname -0.1630 32 O4 -7.0005 2.0223 0.2885 O.3 1 noname -0.3782 33 H1 -7.9739 -7.1686 -2.8472 H 1 noname 0.0426 34 H2 -9.0134 -6.0451 -3.7558 H 1 noname 0.0426 35 H3 -7.2539 -6.0451 -4.0252 H 1 noname 0.0426 36 H4 -5.5089 -5.6164 0.7099 H 1 noname 0.0289 37 H5 -7.1657 -6.3128 0.1317 H 1 noname 0.0289 38 H6 -6.1014 -6.4719 -2.8871 H 1 noname 0.0289 39 H7 -4.4253 -5.7785 -2.3636 H 1 noname 0.0289 40 H8 -4.3982 -7.1933 -0.5475 H 1 noname 0.0268 41 H9 -6.0552 -7.9146 -1.0936 H 1 noname 0.0268 42 H10 -8.8285 -1.5190 0.3857 H 1 noname 0.0589 43 H11 -7.7205 -2.1460 1.7799 H 1 noname 0.0589 44 H12 -1.7067 -5.1038 -0.8375 H 1 noname 0.0661 45 H13 -7.2475 -0.0550 1.8577 H 1 noname 0.0520 46 H14 -5.1276 0.8472 2.1339 H 1 noname 0.0459 47 H15 -3.9176 0.6396 0.6996 H 1 noname 0.0459 48 H16 -1.8930 0.0343 -0.2343 H 1 noname 0.0643 49 H17 -7.2417 0.5720 -1.1451 H 1 noname 0.0583 50 H18 -8.6926 0.8901 0.0203 H 1 noname 0.0583 51 H19 -5.3122 2.9090 1.0225 H 1 noname 0.0580 52 H20 -5.1916 2.0628 -0.6609 H 1 noname 0.0580 53 H21 2.2744 -0.7023 -0.1426 H 1 noname 0.1522 54 H22 2.3119 -3.4689 -0.4716 H 1 noname 0.0673 55 H23 0.5355 1.1613 0.0056 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 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 14 15 1 20 16 19 2 21 16 20 1 22 21 17 1 23 18 22 1 24 21 18 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 26 1 29 22 27 1 30 23 28 1 31 23 29 2 32 24 30 2 33 25 31 1 34 25 29 1 35 26 32 1 36 27 32 1 37 28 30 1 38 5 33 1 39 5 34 1 40 5 35 1 41 7 36 1 42 7 37 1 43 8 38 1 44 8 39 1 45 11 40 1 46 11 41 1 47 17 42 1 48 17 43 1 49 20 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 24 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 27 52 1 58 28 53 1 59 29 54 1 60 30 55 1 @SUBSTRUCTURE 1 noname 1