@MOLECULE 76967289 53 55 1 SMALL USER_CHARGES @ATOM 1 S1 4.2509 2.1614 -0.0144 S 1 noname -0.1180 2 O1 4.8622 2.3492 -1.4701 O.2 1 noname -0.1984 3 O2 3.9270 3.5863 0.6123 O.2 1 noname -0.1984 4 O3 -1.2593 10.3609 -0.7986 O.3 1 noname -0.2189 5 O4 -2.1552 9.2440 0.9400 O.2 1 noname -0.2559 6 N1 2.7939 1.2305 -0.1158 N.3 1 noname 0.0012 7 C1 0.1923 2.1004 1.9098 C.3 1 noname -0.0364 8 C2 0.3306 1.2851 -0.1058 C.3 1 noname -0.0240 9 C3 1.5474 2.6868 1.4235 C.3 1 noname -0.0180 10 C4 1.6387 2.1209 -0.0148 C.3 1 noname 0.0309 11 C5 -0.6443 2.1790 0.6468 C.3 1 noname -0.0457 12 C6 0.2515 0.5680 2.1831 C.3 1 noname -0.0498 13 C7 0.3522 -0.0187 0.7405 C.3 1 noname -0.0486 14 C8 1.4515 4.2127 1.3660 C.3 1 noname -0.0304 15 C9 1.1522 4.7210 2.6687 C.2 1 noname -0.0882 16 C10 5.3937 1.3365 0.9889 C.2 1 noname 0.0191 17 C11 1.0217 6.0310 2.8576 C.2 1 noname -0.0883 18 C12 1.1806 6.9313 1.7580 C.3 1 noname -0.0345 19 C13 4.9490 0.4956 2.0024 C.2 1 noname 0.0118 20 C14 6.7565 1.5145 0.7814 C.2 1 noname 0.0118 21 C15 -0.1123 7.7244 1.5573 C.3 1 noname -0.0405 22 C16 5.8671 -0.1672 2.8085 C.2 1 noname -0.0364 23 C17 7.6747 0.8517 1.5875 C.2 1 noname -0.0364 24 C18 7.2300 0.0109 2.6011 C.2 1 noname -0.0309 25 C19 0.0577 8.6877 0.3808 C.3 1 noname 0.0337 26 C20 -1.1760 9.4445 0.1893 C.2 1 noname 0.1348 27 H1 -0.2810 2.6913 2.6906 H 1 noname 0.0306 28 H2 0.1075 1.0428 -1.1449 H 1 noname 0.0319 29 H3 2.3726 2.3823 2.0672 H 1 noname 0.0325 30 H4 1.5378 2.9180 -0.7514 H 1 noname 0.0484 31 H5 -1.5828 1.6459 0.7989 H 1 noname 0.0273 32 H6 -0.7854 3.1793 0.2375 H 1 noname 0.0273 33 H7 -0.6826 0.2445 2.6425 H 1 noname 0.0269 34 H8 1.1138 0.3412 2.8100 H 1 noname 0.0269 35 H9 -0.5397 -0.6069 0.5244 H 1 noname 0.0270 36 H10 1.2715 -0.5714 0.5470 H 1 noname 0.0270 37 H11 0.6611 4.5012 0.6730 H 1 noname 0.0313 38 H12 2.4016 4.6239 1.0250 H 1 noname 0.0313 39 H13 2.7665 0.7369 -1.0103 H 1 noname 0.1446 40 H14 1.0422 4.0977 3.4299 H 1 noname 0.0572 41 H15 0.8145 6.3828 3.7595 H 1 noname 0.0572 42 H16 1.4034 6.3648 0.8538 H 1 noname 0.0310 43 H17 2.0000 7.6190 1.9670 H 1 noname 0.0310 44 H18 3.9489 0.3649 2.1546 H 1 noname 0.0639 45 H19 7.0828 2.1316 0.0377 H 1 noname 0.0639 46 H20 -0.9317 7.0367 1.3483 H 1 noname 0.0275 47 H21 -0.3351 8.2910 2.4615 H 1 noname 0.0275 48 H22 5.5408 -0.7843 3.5523 H 1 noname 0.0623 49 H23 8.6748 0.9824 1.4353 H 1 noname 0.0623 50 H24 7.9037 -0.4755 3.1926 H 1 noname 0.0622 51 H25 0.2805 8.1212 -0.5233 H 1 noname 0.0372 52 H26 0.8771 9.3754 0.5898 H 1 noname 0.0372 53 H27 -2.1228 10.5464 -1.2233 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 16 1 5 4 26 1 6 4 53 1 7 5 26 2 8 10 6 1 9 6 39 1 10 7 9 1 11 7 11 1 12 7 12 1 13 7 27 1 14 8 10 1 15 8 11 1 16 8 13 1 17 8 28 1 18 9 10 1 19 9 14 1 20 9 29 1 21 10 30 1 22 11 31 1 23 11 32 1 24 12 13 1 25 12 33 1 26 12 34 1 27 13 35 1 28 13 36 1 29 14 15 1 30 14 37 1 31 14 38 1 32 15 17 2 33 15 40 1 34 16 19 2 35 16 20 1 36 17 18 1 37 17 41 1 38 18 21 1 39 18 42 1 40 18 43 1 41 19 22 1 42 19 44 1 43 20 23 2 44 20 45 1 45 21 25 1 46 21 46 1 47 21 47 1 48 22 24 2 49 22 48 1 50 23 24 1 51 23 49 1 52 24 50 1 53 25 26 1 54 25 51 1 55 25 52 1 @SUBSTRUCTURE 1 noname 1