@MOLECULE 251644 58 62 1 SMALL USER_CHARGES @ATOM 1 S1 -0.6761 -3.8301 1.1520 S 1 noname 0.0491 2 O1 -1.1214 -2.3250 1.4063 O.2 1 noname -0.1898 3 O2 -0.0938 -4.4451 2.4977 O.2 1 noname -0.1898 4 C1 0.5915 -3.8731 -0.1252 C.3 1 noname 0.1179 5 C2 -2.0989 -4.7947 0.6180 C.3 1 noname 0.0468 6 C3 1.8563 -3.3980 0.4282 C.2 1 noname 0.0547 7 C4 0.1736 -2.9722 -1.2891 C.3 1 noname -0.0376 8 C5 0.7615 -5.3085 -0.6268 C.3 1 noname -0.0376 9 N1 1.9718 -2.1514 0.9411 N.2 1 noname -0.2364 10 C6 2.9953 -4.2190 0.4468 C.2 1 noname 0.0307 11 C7 3.1206 -1.6542 1.4808 C.2 1 noname 0.0814 12 O3 2.9348 -5.5180 -0.0011 O.3 1 noname -0.2578 13 C8 4.2212 -3.7211 0.9904 C.2 1 noname 0.0710 14 N2 4.2507 -2.4438 1.4845 N.2 1 noname -0.2219 15 N3 3.1168 -0.3764 1.9900 N.3 1 noname -0.0099 16 C9 3.4667 -6.4275 0.9895 C.3 1 noname 0.0719 17 N4 5.2716 -4.6516 1.0277 N.3 1 noname -0.0760 18 C10 2.0615 0.2188 2.6108 C.2 1 noname 0.0056 19 C11 4.1114 0.5365 1.9461 C.2 1 noname -0.0767 20 C12 4.9803 -6.0799 1.1895 C.3 1 noname 0.0633 21 C13 6.6459 -4.2542 0.8103 C.3 1 noname 0.0286 22 N5 2.3565 1.4901 2.9563 N.2 1 noname -0.2494 23 N6 0.8855 -0.3783 2.8477 N.3 1 noname -0.0923 24 C14 3.6099 1.7164 2.5440 C.2 1 noname 0.0184 25 C15 5.4382 0.4816 1.4121 C.2 1 noname -0.0192 26 C16 5.6360 -6.4187 2.5726 C.3 1 noname 0.0650 27 C17 7.6259 -5.0151 1.7498 C.3 1 noname 0.0600 28 C18 0.6403 -0.3994 4.2361 C.3 1 noname -0.0089 29 C19 4.3764 2.9139 2.6379 C.2 1 noname 0.0442 30 C20 6.2204 1.6710 1.5018 C.2 1 noname 0.0085 31 O4 7.0377 -6.0020 2.6802 O.3 1 noname -0.3782 32 C21 5.6972 2.8623 2.0980 C.2 1 noname 0.0419 33 F1 6.4445 3.9260 2.1492 F 1 noname -0.1634 34 H1 -2.6385 -5.1605 1.4916 H 1 noname 0.0426 35 H2 -2.7593 -4.1672 0.0195 H 1 noname 0.0426 36 H3 -1.7605 -5.6405 0.0195 H 1 noname 0.0426 37 H4 -0.1301 -3.5889 -2.1350 H 1 noname 0.0253 38 H5 -0.6610 -2.3430 -0.9799 H 1 noname 0.0253 39 H6 1.0143 -2.3430 -1.5814 H 1 noname 0.0253 40 H7 0.8415 -5.9840 0.2249 H 1 noname 0.0253 41 H8 -0.1017 -5.5868 -1.2314 H 1 noname 0.0253 42 H9 1.6659 -5.3774 -1.2314 H 1 noname 0.0253 43 H10 2.9360 -6.2029 1.9147 H 1 noname 0.0589 44 H11 3.3964 -7.4218 0.5484 H 1 noname 0.0589 45 H12 5.4267 -6.6643 0.3849 H 1 noname 0.0520 46 H13 6.8675 -4.5588 -0.2125 H 1 noname 0.0459 47 H14 6.6796 -3.1997 1.0844 H 1 noname 0.0459 48 H15 0.2937 -0.7445 2.1157 H 1 noname 0.1306 49 H16 5.8355 -0.4258 0.9573 H 1 noname 0.0644 50 H17 5.1161 -5.8285 3.3272 H 1 noname 0.0583 51 H18 5.6660 -7.5051 2.6558 H 1 noname 0.0583 52 H19 8.2663 -5.6123 1.1007 H 1 noname 0.0580 53 H20 8.0643 -4.2624 2.4050 H 1 noname 0.0580 54 H21 0.5798 -1.4323 4.5787 H 1 noname 0.0396 55 H22 1.4522 0.1090 4.7562 H 1 noname 0.0396 56 H23 -0.3006 0.1090 4.4466 H 1 noname 0.0396 57 H24 3.9754 3.8177 3.0966 H 1 noname 0.0676 58 H25 7.2366 1.6694 1.1075 H 1 noname 0.0653 @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 1 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 2 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 1 29 22 24 1 30 23 28 1 31 24 29 1 32 25 30 2 33 26 31 1 34 27 31 1 35 29 32 2 36 30 32 1 37 32 33 1 38 5 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 8 42 1 47 16 43 1 48 16 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 23 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 @SUBSTRUCTURE 1 noname 1