@MOLECULE 50389288 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5401 0.9220 -0.1528 S 1 noname 0.0502 2 O1 -0.9735 1.3400 1.3394 O.2 1 noname -0.1893 3 O2 -1.6266 -0.0874 -0.7763 O.2 1 noname -0.1893 4 C1 1.1337 0.1348 -0.1492 C.3 1 noname 0.1002 5 C2 -0.3181 2.4177 -1.2220 C.3 1 noname 0.0875 6 C3 1.8290 1.1377 -0.9643 C.2 1 noname 0.0355 7 C4 1.1317 2.2625 -1.4769 C.2 1 noname 0.0088 8 N1 3.1532 0.9643 -1.2190 N.2 1 noname -0.2453 9 C5 1.9302 3.1576 -2.2303 C.2 1 noname 0.0549 10 C6 3.9059 1.8332 -1.9415 C.2 1 noname 0.0729 11 N2 3.2750 2.9250 -2.4250 N.2 1 noname -0.2289 12 N3 1.4072 4.2086 -2.8946 N.3 1 noname -0.0879 13 C7 5.2583 1.6101 -2.1720 C.2 1 noname -0.0185 14 C8 1.2011 5.4957 -2.2832 C.3 1 noname 0.0365 15 C9 1.2272 4.0299 -4.2956 C.3 1 noname 0.0284 16 C10 5.9962 2.5228 -2.9167 C.2 1 noname -0.0122 17 C11 5.8729 0.4743 -1.6578 C.2 1 noname -0.0122 18 C12 1.6154 6.7027 -3.2221 C.3 1 noname 0.0625 19 C13 1.9919 5.5718 -0.9757 C.3 1 noname -0.0469 20 C14 2.1609 5.0141 -5.0707 C.3 1 noname 0.0599 21 C15 7.3487 2.2997 -3.1472 C.2 1 noname -0.0223 22 C16 7.2254 0.2512 -1.8883 C.2 1 noname -0.0223 23 O3 2.3227 6.3400 -4.4625 O.3 1 noname -0.3783 24 C17 7.9633 1.1639 -2.6330 C.2 1 noname -0.0036 25 N4 9.2671 0.9489 -2.8553 N.3 1 noname -0.1344 26 C18 9.8399 1.4062 -3.9770 C.2 1 noname 0.0382 27 O4 11.0562 1.2056 -4.1843 O.2 1 noname -0.2747 28 N5 9.1089 2.0786 -4.8765 N.3 1 noname -0.0587 29 C19 9.7117 2.5598 -6.0569 C.3 1 noname 0.0011 30 C20 8.6650 3.2853 -6.9048 C.3 1 noname -0.0521 31 H1 1.6003 0.1709 0.8353 H 1 noname 0.0530 32 H2 1.1524 -0.7888 -0.7276 H 1 noname 0.0530 33 H3 -0.8106 2.3054 -2.1879 H 1 noname 0.0515 34 H4 -0.4304 3.3431 -0.6572 H 1 noname 0.0515 35 H5 0.1268 5.4987 -2.0985 H 1 noname 0.0492 36 H6 1.5587 3.0114 -4.4976 H 1 noname 0.0459 37 H7 0.1928 4.3147 -4.4883 H 1 noname 0.0459 38 H8 5.5143 3.4135 -3.3199 H 1 noname 0.0630 39 H9 5.2943 -0.2414 -1.0738 H 1 noname 0.0630 40 H10 0.6909 7.1617 -3.5723 H 1 noname 0.0582 41 H11 2.3435 7.2966 -2.6695 H 1 noname 0.0582 42 H12 2.2062 4.5635 -0.6215 H 1 noname 0.0247 43 H13 2.9280 6.1030 -1.1477 H 1 noname 0.0247 44 H14 1.4050 6.1030 -0.2265 H 1 noname 0.0247 45 H15 3.1618 4.5832 -5.0442 H 1 noname 0.0580 46 H16 1.6793 5.2152 -6.0276 H 1 noname 0.0580 47 H17 7.9273 3.0154 -3.7312 H 1 noname 0.0639 48 H18 7.7073 -0.6394 -1.4851 H 1 noname 0.0639 49 H19 9.8181 0.4421 -2.1773 H 1 noname 0.1384 50 H20 8.1302 2.2188 -4.6705 H 1 noname 0.1323 51 H21 10.4485 3.2920 -5.7267 H 1 noname 0.0430 52 H22 10.0322 1.6708 -6.6002 H 1 noname 0.0430 53 H23 7.9484 3.7821 -6.2507 H 1 noname 0.0243 54 H24 9.1575 4.0268 -7.5339 H 1 noname 0.0243 55 H25 8.1434 2.5640 -7.5339 H 1 noname 0.0243 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 7 2 9 7 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 10 11 1 15 14 12 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 2 24 18 23 1 25 20 23 1 26 21 24 2 27 22 24 1 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 28 29 1 33 29 30 1 34 4 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 22 48 1 52 25 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1