@MOLECULE 118984424 48 47 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7588 5.4117 0.1865 S 1 noname 0.0321 2 O1 -2.9997 1.7423 0.6210 O.3 1 noname -0.2006 3 O2 -3.8036 5.4623 1.5139 O.3 1 noname -0.1427 4 O3 -3.3105 2.8059 -1.3398 O.2 1 noname -0.2457 5 O4 -1.7250 6.6161 0.2795 O.2 1 noname -0.1573 6 O5 -3.6011 5.5386 -1.1560 O.2 1 noname -0.1573 7 O6 1.1136 2.5082 -1.5890 O.3 1 noname -0.2184 8 O7 -0.3423 1.7310 -0.0564 O.2 1 noname -0.2552 9 C1 -2.3392 -2.1657 6.8770 C.3 1 noname -0.0530 10 C2 -1.9036 -0.9019 6.1328 C.3 1 noname -0.0533 11 C3 -1.6673 -2.2055 8.2511 C.3 1 noname -0.0509 12 C4 -2.5754 -0.8621 4.7588 C.3 1 noname -0.0532 13 C5 -2.1029 -3.4693 8.9953 C.3 1 noname -0.0471 14 C6 -2.1398 0.4017 4.0145 C.3 1 noname -0.0511 15 C7 -2.8117 0.4415 2.6405 C.3 1 noname -0.0289 16 C8 -1.4310 -3.5091 10.3693 C.3 1 noname -0.0628 17 C9 -3.6228 -3.4595 9.1709 C.3 1 noname -0.0628 18 C10 -2.3761 1.7053 1.8962 C.3 1 noname 0.0564 19 C11 -1.8628 3.8505 0.1874 C.3 1 noname 0.1875 20 C12 -2.7615 2.7734 -0.2172 C.2 1 noname 0.1521 21 C13 -0.6922 3.9338 -0.7942 C.3 1 noname 0.0645 22 C14 0.0346 2.6676 -0.7935 C.2 1 noname 0.1359 23 H1 -3.4219 -2.1587 7.0021 H 1 noname 0.0266 24 H2 -2.0454 -3.0447 6.3033 H 1 noname 0.0266 25 H3 -2.1973 -0.0229 6.7065 H 1 noname 0.0266 26 H4 -0.8208 -0.9089 6.0077 H 1 noname 0.0266 27 H5 -1.9611 -1.3265 8.8248 H 1 noname 0.0269 28 H6 -0.5845 -2.2125 8.1260 H 1 noname 0.0269 29 H7 -3.6582 -0.8551 4.8839 H 1 noname 0.0266 30 H8 -2.2817 -1.7411 4.1850 H 1 noname 0.0266 31 H9 -1.8091 -4.3483 8.4216 H 1 noname 0.0297 32 H10 -2.4336 1.2807 4.5882 H 1 noname 0.0267 33 H11 -1.0571 0.3947 3.8894 H 1 noname 0.0267 34 H12 -3.8945 0.4486 2.7656 H 1 noname 0.0290 35 H13 -2.5179 -0.4375 2.0668 H 1 noname 0.0290 36 H14 -1.7413 -4.4095 10.8996 H 1 noname 0.0233 37 H15 -1.7248 -2.6301 10.9431 H 1 noname 0.0233 38 H16 -0.3482 -3.5161 10.2442 H 1 noname 0.0233 39 H17 -3.9331 -4.3598 9.7012 H 1 noname 0.0233 40 H18 -4.1014 -3.4311 8.1921 H 1 noname 0.0233 41 H19 -3.9165 -2.5805 9.7446 H 1 noname 0.0233 42 H20 -2.6699 2.5843 2.4699 H 1 noname 0.0573 43 H21 -1.2933 1.6983 1.7711 H 1 noname 0.0573 44 H22 -1.4833 3.6500 1.1893 H 1 noname 0.0640 45 H23 -1.0717 4.1344 -1.7961 H 1 noname 0.0395 46 H24 -0.0212 4.7380 -0.4921 H 1 noname 0.0395 47 H25 -3.2793 5.4943 2.3413 H 1 noname 0.2384 48 H26 1.3381 1.6204 -1.9382 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 20 1 7 3 47 1 8 4 20 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 21 1 44 19 44 1 45 21 22 1 46 21 45 1 47 21 46 1 @SUBSTRUCTURE 1 noname 1