@MOLECULE 76965959 40 41 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3487 -2.8224 -0.0378 S 1 noname -0.0426 2 O1 0.5996 -3.3363 -1.3749 O.3 1 noname -0.1482 3 O2 -0.0370 -3.8460 1.1571 O.2 1 noname -0.1680 4 O3 -1.8976 -3.0469 -0.3884 O.2 1 noname -0.1680 5 C1 -0.4137 0.1304 -0.0725 C.2 1 noname 0.0195 6 C2 -1.4580 0.3128 -1.0558 C.2 1 noname -0.0305 7 C3 0.1203 1.3396 0.5247 C.2 1 noname -0.0215 8 C4 -0.4099 2.6388 0.2022 C.2 1 noname -0.0471 9 C5 -2.0930 -0.7415 -1.8777 C.3 1 noname 0.0144 10 C6 0.0698 3.9357 0.7451 C.3 1 noname 0.0124 11 C7 0.1397 -1.1394 0.3653 C.2 1 noname 0.0376 12 C8 -1.9962 1.6018 -1.3035 C.2 1 noname -0.0578 13 C9 -1.4737 2.7433 -0.7095 C.2 1 noname -0.0598 14 C10 1.1908 1.2291 1.4556 C.2 1 noname -0.0103 15 C11 -1.8112 -0.7336 -3.3931 C.3 1 noname -0.0587 16 C12 -3.6044 -0.7323 -1.6399 C.3 1 noname -0.0587 17 C13 -0.7015 4.2700 2.0235 C.3 1 noname -0.0587 18 C14 -0.1582 5.0380 -0.2911 C.3 1 noname -0.0587 19 C15 1.2371 -1.1650 1.2631 C.2 1 noname 0.0266 20 C16 1.7494 0.0054 1.8105 C.2 1 noname -0.0279 21 H1 -1.6628 -1.6876 -1.5494 H 1 noname 0.0346 22 H2 1.1337 3.8638 0.9710 H 1 noname 0.0346 23 H3 -2.7896 1.7564 -1.9445 H 1 noname 0.0625 24 H4 -1.8966 3.6563 -0.9716 H 1 noname 0.0625 25 H5 1.6049 2.0501 1.8960 H 1 noname 0.0629 26 H6 -4.0721 -1.5088 -2.2452 H 1 noname 0.0236 27 H7 -4.0103 0.2400 -1.9193 H 1 noname 0.0236 28 H8 -3.8075 -0.9216 -0.5858 H 1 noname 0.0236 29 H9 -2.3410 -1.5609 -3.8655 H 1 noname 0.0236 30 H10 -2.1532 0.2086 -3.8214 H 1 noname 0.0236 31 H11 -0.7403 -0.8430 -3.5641 H 1 noname 0.0236 32 H12 0.1938 5.9896 0.1073 H 1 noname 0.0236 33 H13 -0.3495 5.2216 2.4219 H 1 noname 0.0236 34 H14 -1.7654 4.3419 1.7976 H 1 noname 0.0236 35 H15 -0.5391 3.4847 2.7617 H 1 noname 0.0236 36 H16 -1.2221 5.1099 -0.5170 H 1 noname 0.0236 37 H17 0.3913 4.7998 -1.2018 H 1 noname 0.0236 38 H18 1.6875 -2.0378 1.5499 H 1 noname 0.0640 39 H19 2.5268 -0.0327 2.4664 H 1 noname 0.0623 40 H20 1.4122 -3.7766 -1.0491 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 11 1 5 2 40 1 6 5 6 2 7 5 7 1 8 5 11 1 9 6 9 1 10 6 12 1 11 7 8 2 12 7 14 1 13 8 10 1 14 8 13 1 15 9 15 1 16 9 16 1 17 9 21 1 18 10 17 1 19 10 18 1 20 10 22 1 21 11 19 2 22 12 13 2 23 12 23 1 24 13 24 1 25 14 20 2 26 14 25 1 27 15 29 1 28 15 30 1 29 15 31 1 30 16 26 1 31 16 27 1 32 16 28 1 33 17 33 1 34 17 34 1 35 17 35 1 36 18 32 1 37 18 36 1 38 18 37 1 39 19 20 1 40 19 38 1 41 20 39 1 @SUBSTRUCTURE 1 noname 1