@MOLECULE 50341494 47 51 1 SMALL USER_CHARGES @ATOM 1 S1 0.9593 -6.2581 0.3100 S 1 noname -0.0972 2 O1 1.9653 -7.1448 -0.5442 O.2 1 noname -0.1953 3 O2 1.0170 -4.7526 -0.1982 O.2 1 noname -0.1953 4 N1 -0.6022 -6.8509 0.1289 N.3 1 noname 0.0863 5 C1 1.4099 -6.3208 1.9791 C.2 1 noname 0.0194 6 C2 -0.9598 -6.7807 -1.1606 C.2 1 noname 0.0142 7 C3 1.4001 -7.5346 2.6565 C.2 1 noname 0.0128 8 C4 1.7817 -5.1575 2.6429 C.2 1 noname 0.0128 9 C5 -1.6012 -5.6412 -1.7109 C.2 1 noname 0.0096 10 C6 -0.7232 -7.8447 -2.0773 C.2 1 noname -0.0135 11 C7 1.7622 -7.5850 3.9976 C.2 1 noname -0.0361 12 C8 2.1437 -5.2079 3.9839 C.2 1 noname -0.0361 13 N2 -1.9643 -5.5754 -3.0358 N.2 1 noname -0.2491 14 C9 -1.0873 -7.8264 -3.4781 C.2 1 noname -0.0042 15 C10 2.1340 -6.4217 4.6613 C.2 1 noname -0.0298 16 C11 -1.7358 -6.6037 -3.9214 C.2 1 noname -0.0054 17 C12 -0.7987 -8.9665 -4.3562 C.2 1 noname -0.0205 18 C13 -1.1466 -8.8923 -5.7440 C.2 1 noname -0.0554 19 C14 -0.1644 -10.1903 -3.9260 C.2 1 noname 0.0137 20 N3 -0.8846 -9.9449 -6.5764 N.3 1 noname -0.0667 21 C15 0.1119 -11.2933 -4.7745 C.2 1 noname 0.0124 22 C16 -0.2739 -11.0872 -6.1304 C.2 1 noname 0.0291 23 C17 -1.1593 -10.1382 -7.8862 C.2 1 noname -0.0468 24 N4 -0.1358 -11.9609 -7.1391 N.2 1 noname -0.2186 25 C18 -2.0093 -9.3825 -8.7249 C.2 1 noname 0.1412 26 C19 -0.6381 -11.3818 -8.2550 C.2 1 noname 0.0494 27 N5 -2.1429 -9.5119 -10.0541 N.2 1 noname -0.1314 28 N6 -2.9552 -8.5384 -8.2889 N.2 1 noname -0.1418 29 O3 -3.1292 -8.7638 -10.4408 O.3 1 noname -0.3096 30 C20 -3.6581 -8.1515 -9.3520 C.2 1 noname 0.1480 31 C21 -4.7935 -7.2337 -9.3465 C.3 1 noname 0.0938 32 H1 -1.2909 -7.2301 0.7629 H 1 noname 0.1506 33 H2 1.1085 -8.4468 2.1360 H 1 noname 0.0639 34 H3 1.7894 -4.2057 2.1117 H 1 noname 0.0639 35 H4 -1.8255 -4.7762 -1.0868 H 1 noname 0.0856 36 H5 -0.2306 -8.7322 -1.6801 H 1 noname 0.0647 37 H6 1.7545 -8.5368 4.5287 H 1 noname 0.0623 38 H7 2.4353 -4.2957 4.5044 H 1 noname 0.0623 39 H8 2.4179 -6.4612 5.7129 H 1 noname 0.0622 40 H9 -2.0612 -6.4532 -4.9507 H 1 noname 0.0845 41 H10 -1.6227 -8.0128 -6.1775 H 1 noname 0.0802 42 H11 0.1281 -10.2892 -2.8807 H 1 noname 0.0630 43 H12 0.5768 -12.2125 -4.4181 H 1 noname 0.0659 44 H13 -0.6254 -11.8271 -9.2498 H 1 noname 0.0861 45 H14 -5.0731 -7.0077 -8.3175 H 1 noname 0.0318 46 H15 -4.5181 -6.3119 -9.8590 H 1 noname 0.0318 47 H16 -5.6371 -7.6962 -9.8590 H 1 noname 0.0318 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 17 1 18 14 16 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 1 25 21 22 1 26 22 24 2 27 23 25 1 28 23 26 2 29 24 26 1 30 25 27 2 31 25 28 1 32 27 29 1 33 28 30 2 34 29 30 1 35 30 31 1 36 4 32 1 37 7 33 1 38 8 34 1 39 9 35 1 40 10 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 16 40 1 45 18 41 1 46 19 42 1 47 21 43 1 48 26 44 1 49 31 45 1 50 31 46 1 51 31 47 1 @SUBSTRUCTURE 1 noname 1