@MOLECULE 50343199 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 -5.9923 -4.8803 0.5474 S 1 noname -0.1014 2 O1 -5.9352 -4.7297 -1.0344 O.2 1 noname -0.1956 3 O2 -5.0272 -6.0591 1.0027 O.2 1 noname -0.1956 4 N1 -5.4987 -3.4437 1.2649 N.3 1 noname 0.0784 5 C1 -7.6127 -5.2411 1.0342 C.2 1 noname 0.0068 6 C2 -4.1700 -3.3181 1.1452 C.2 1 noname -0.0197 7 C3 -7.9338 -5.3087 2.3849 C.2 1 noname 0.0242 8 C4 -8.5935 -5.4634 0.0746 C.2 1 noname 0.0242 9 C5 -3.3322 -3.8272 2.1306 C.2 1 noname -0.0317 10 C6 -3.6295 -2.6787 0.0356 C.2 1 noname -0.0444 11 C7 -9.2358 -5.5986 2.7760 C.2 1 noname -0.0054 12 C8 -9.8954 -5.7533 0.4658 C.2 1 noname -0.0054 13 C9 -1.9539 -3.6969 2.0065 C.2 1 noname -0.0386 14 C10 -2.2512 -2.5484 -0.0885 C.2 1 noname -0.0553 15 C11 -10.2166 -5.8209 1.8165 C.2 1 noname 0.0295 16 C12 -1.1161 -4.2059 2.9919 C.2 1 noname -0.0256 17 C13 -1.4134 -3.0575 0.8969 C.2 1 noname -0.0599 18 O3 -11.4811 -6.1024 2.1964 O.3 1 noname -0.2737 19 C14 -1.5338 -5.3520 3.7370 C.2 1 noname 0.0004 20 C15 0.1371 -3.5717 3.2331 C.2 1 noname -0.0303 21 C16 -11.6323 -7.5076 2.3337 C.3 1 noname 0.0423 22 C17 -0.6197 -5.8041 4.7311 C.2 1 noname 0.0462 23 C18 1.0313 -4.0515 4.2354 C.2 1 noname -0.0047 24 S2 -0.6369 -7.1354 5.8798 S.3 1 noname -0.1498 25 C19 0.6493 -5.1997 4.9872 C.2 1 noname 0.0346 26 C20 0.9714 -6.9162 6.5755 C.2 1 noname 0.1123 27 N2 1.4327 -5.8097 5.9321 N.2 1 noname -0.1912 28 N3 1.5861 -7.6572 7.5076 N.3 1 noname -0.0936 29 C21 2.8206 -7.3322 7.9150 C.2 1 noname 0.1372 30 O4 3.3940 -8.0234 8.7845 O.2 1 noname -0.2752 31 C22 3.4959 -6.1708 7.3434 C.3 1 noname 0.0099 32 H1 -5.9764 -2.6937 1.7438 H 1 noname 0.1506 33 H2 -7.1647 -5.1343 3.1373 H 1 noname 0.0640 34 H3 -8.3416 -5.4104 -0.9845 H 1 noname 0.0640 35 H4 -3.7560 -4.3285 3.0007 H 1 noname 0.0646 36 H5 -4.2864 -2.2795 -0.7371 H 1 noname 0.0639 37 H6 -9.4876 -5.6515 3.8352 H 1 noname 0.0650 38 H7 -10.6645 -5.9276 -0.2867 H 1 noname 0.0650 39 H8 -1.8273 -2.0470 -0.9586 H 1 noname 0.0623 40 H9 -0.3325 -2.9553 0.7995 H 1 noname 0.0629 41 H10 -2.4874 -5.8490 3.5587 H 1 noname 0.0644 42 H11 0.4174 -2.7019 2.6390 H 1 noname 0.0629 43 H12 -11.6603 -7.7684 3.3917 H 1 noname 0.0535 44 H13 -12.5612 -7.8214 1.8574 H 1 noname 0.0535 45 H14 -10.7914 -8.0118 1.8574 H 1 noname 0.0535 46 H15 1.9826 -3.5533 4.4222 H 1 noname 0.0646 47 H16 1.1190 -8.4606 7.9031 H 1 noname 0.1394 48 H17 3.8663 -5.5340 8.1468 H 1 noname 0.0324 49 H18 4.3322 -6.5031 6.7284 H 1 noname 0.0324 50 H19 2.7935 -5.6083 6.7284 H 1 noname 0.0324 @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 1 17 13 17 2 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 1 26 22 25 2 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 26 27 2 32 28 29 1 33 29 30 2 34 29 31 1 35 4 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 14 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 23 46 1 50 28 47 1 51 31 48 1 52 31 49 1 53 31 50 1 @SUBSTRUCTURE 1 noname 1