@MOLECULE 91864448 48 47 1 SMALL USER_CHARGES @ATOM 1 S1 -1.5125 6.3533 -0.0413 S 1 noname 0.0321 2 O1 -5.3838 3.2331 0.3705 O.3 1 noname -0.2066 3 O2 -1.5957 6.5254 1.6378 O.3 1 noname -0.1427 4 O3 -4.7840 3.6430 -1.7613 O.2 1 noname -0.2535 5 O4 -2.0962 7.6582 -0.7374 O.2 1 noname -0.1573 6 O5 0.0028 6.1519 -0.4790 O.2 1 noname -0.1573 7 O6 -0.6767 3.3465 -0.0985 O.3 1 noname -0.2123 8 O7 -2.6921 3.0535 0.8632 O.2 1 noname -0.2475 9 C1 -7.6572 1.4309 7.1845 C.3 1 noname -0.0530 10 C2 -6.8278 2.4133 6.3552 C.3 1 noname -0.0533 11 C3 -7.5839 1.8219 8.6619 C.3 1 noname -0.0509 12 C4 -6.9012 2.0223 4.8778 C.3 1 noname -0.0532 13 C5 -8.4133 0.8395 9.4913 C.3 1 noname -0.0471 14 C6 -6.0718 3.0047 4.0484 C.3 1 noname -0.0511 15 C7 -6.1451 2.6137 2.5711 C.3 1 noname -0.0289 16 C8 -8.3399 1.2306 10.9686 C.3 1 noname -0.0628 17 C9 -9.8698 0.8809 9.0245 C.3 1 noname -0.0628 18 C10 -5.3157 3.5961 1.7417 C.3 1 noname 0.0564 19 C11 -2.4784 4.9208 -0.5463 C.3 1 noname 0.1873 20 C12 -3.9407 5.1244 -0.1447 C.3 1 noname 0.0647 21 C13 -4.7241 3.9625 -0.5543 C.2 1 noname 0.1410 22 C14 -1.9556 3.7257 0.1094 C.2 1 noname 0.1470 23 H1 -8.6949 1.4603 6.8520 H 1 noname 0.0266 24 H2 -7.2628 0.4230 7.0554 H 1 noname 0.0266 25 H3 -7.2223 3.4212 6.4843 H 1 noname 0.0266 26 H4 -5.7902 2.3839 6.6877 H 1 noname 0.0266 27 H5 -7.9783 2.8298 8.7910 H 1 noname 0.0269 28 H6 -6.5463 1.7925 8.9944 H 1 noname 0.0269 29 H7 -7.9388 2.0517 4.5452 H 1 noname 0.0266 30 H8 -6.5067 1.0144 4.7487 H 1 noname 0.0266 31 H9 -8.0188 -0.1683 9.3622 H 1 noname 0.0297 32 H10 -6.4662 4.0126 4.1775 H 1 noname 0.0267 33 H11 -5.0342 2.9753 4.3810 H 1 noname 0.0267 34 H12 -7.1827 2.6431 2.2385 H 1 noname 0.0290 35 H13 -5.7507 1.6058 2.4420 H 1 noname 0.0290 36 H14 -8.9308 0.5307 11.5595 H 1 noname 0.0233 37 H15 -8.7344 2.2385 11.0977 H 1 noname 0.0233 38 H16 -7.3023 1.2011 11.3012 H 1 noname 0.0233 39 H17 -10.4607 0.1810 9.6154 H 1 noname 0.0233 40 H18 -10.2642 1.8887 9.1536 H 1 noname 0.0233 41 H19 -9.9220 0.6023 7.9720 H 1 noname 0.0233 42 H20 -5.7102 4.6039 1.8708 H 1 noname 0.0573 43 H21 -4.2781 3.5666 2.0742 H 1 noname 0.0573 44 H22 -2.4119 4.8006 -1.6276 H 1 noname 0.0640 45 H23 -4.3310 6.0167 -0.6342 H 1 noname 0.0395 46 H24 -4.0072 5.2447 0.9366 H 1 noname 0.0395 47 H25 -1.2120 5.7323 2.0669 H 1 noname 0.2384 48 H26 -0.1870 2.8688 0.6032 H 1 noname 0.2213 @BOND 1 1 3 1 2 1 5 2 3 1 6 2 4 1 19 1 5 2 18 1 6 2 21 1 7 3 47 1 8 4 21 2 9 7 22 1 10 7 48 1 11 8 22 2 12 9 10 1 13 9 11 1 14 9 23 1 15 9 24 1 16 10 12 1 17 10 25 1 18 10 26 1 19 11 13 1 20 11 27 1 21 11 28 1 22 12 14 1 23 12 29 1 24 12 30 1 25 13 16 1 26 13 17 1 27 13 31 1 28 14 15 1 29 14 32 1 30 14 33 1 31 15 18 1 32 15 34 1 33 15 35 1 34 16 36 1 35 16 37 1 36 16 38 1 37 17 39 1 38 17 40 1 39 17 41 1 40 18 42 1 41 18 43 1 42 19 20 1 43 19 22 1 44 19 44 1 45 20 21 1 46 20 45 1 47 20 46 1 @SUBSTRUCTURE 1 noname 1