@MOLECULE 71954679 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1642 -1.9404 -1.1968 Cl 1 noname -0.0834 2 S1 0.3964 2.0332 -0.4331 S.3 1 noname -0.0977 3 O1 5.6462 -5.4649 7.5881 O.3 1 noname -0.2071 4 O2 6.4907 -7.0516 8.9453 O.2 1 noname -0.2553 5 N1 1.7030 -1.6207 4.4083 N.3 1 noname -0.3006 6 N2 4.1632 -2.5968 5.8101 N.3 1 noname -0.2984 7 N3 0.1964 -1.0114 0.0471 N.3 1 noname -0.0070 8 C1 1.5587 -2.4103 5.6503 C.3 1 noname 0.0111 9 C2 3.0761 -1.2176 3.9462 C.3 1 noname 0.0111 10 C3 2.8440 -2.5929 6.5352 C.3 1 noname 0.0112 11 C4 4.2312 -2.1689 4.3748 C.3 1 noname 0.0112 12 C5 0.9329 -2.3762 3.4131 C.3 1 noname -0.0004 13 C6 0.4311 -1.3980 2.3598 C.3 1 noname -0.0267 14 C7 4.7973 -3.9057 5.9590 C.3 1 noname 0.0225 15 C8 0.2909 -2.1040 0.9979 C.3 1 noname 0.0094 16 C9 5.0303 -4.1936 7.4435 C.3 1 noname 0.0691 17 C10 1.4393 -0.5503 -0.4778 C.2 1 noname 0.0048 18 C11 -1.0481 -0.3082 0.0249 C.2 1 noname -0.0055 19 C12 1.6849 0.8624 -0.5989 C.2 1 noname -0.0220 20 C13 -1.0574 1.1273 -0.0724 C.2 1 noname -0.0261 21 C14 2.5560 -1.4305 -0.7439 C.2 1 noname -0.0180 22 C15 -2.3156 -0.9586 0.2672 C.2 1 noname -0.0515 23 C16 2.9936 1.4145 -0.7788 C.2 1 noname -0.0266 24 C17 -2.2244 1.9146 0.1713 C.2 1 noname -0.0369 25 C18 3.8651 -0.8956 -0.9381 C.2 1 noname -0.0101 26 C19 -3.4902 -0.1892 0.5059 C.2 1 noname -0.0585 27 C20 4.0852 0.5089 -0.9158 C.2 1 noname -0.0429 28 C21 -3.4371 1.2343 0.4817 C.2 1 noname -0.0769 29 C22 5.9485 -5.9325 8.8180 C.2 1 noname 0.1386 30 C23 5.6423 -5.1311 9.9993 C.3 1 noname 0.0220 31 H1 3.0775 -1.1101 2.8615 H 1 noname 0.0443 32 H2 3.2985 -0.2839 4.4627 H 1 noname 0.0443 33 H3 0.7566 -1.9899 6.2570 H 1 noname 0.0443 34 H4 1.2634 -3.4062 5.3202 H 1 noname 0.0443 35 H5 4.2335 -3.0498 3.7328 H 1 noname 0.0443 36 H6 5.2058 -1.7276 4.1660 H 1 noname 0.0443 37 H7 2.7516 -3.5040 7.1264 H 1 noname 0.0443 38 H8 2.8590 -1.6956 7.1537 H 1 noname 0.0443 39 H9 0.0826 -2.8550 3.8987 H 1 noname 0.0431 40 H10 1.5362 -3.1522 2.9419 H 1 noname 0.0431 41 H11 -0.5371 -1.0010 2.6646 H 1 noname 0.0293 42 H12 1.1322 -0.5736 2.2297 H 1 noname 0.0293 43 H13 4.1488 -4.6737 5.5374 H 1 noname 0.0454 44 H14 5.7525 -3.9085 5.4341 H 1 noname 0.0454 45 H15 -0.6337 -2.6811 0.9812 H 1 noname 0.0439 46 H16 1.2089 -2.6650 0.8230 H 1 noname 0.0439 47 H17 4.0751 -4.1908 7.9685 H 1 noname 0.0586 48 H18 5.6789 -3.4257 7.8651 H 1 noname 0.0586 49 H19 2.4072 -2.4384 -0.7929 H 1 noname 0.0655 50 H20 -2.3695 -1.9772 0.2672 H 1 noname 0.0639 51 H21 3.1399 2.4236 -0.8078 H 1 noname 0.0635 52 H22 -2.1904 2.9329 0.1244 H 1 noname 0.0635 53 H23 -4.3749 -0.6603 0.6954 H 1 noname 0.0623 54 H24 5.0347 0.8722 -0.9989 H 1 noname 0.0638 55 H25 -4.2779 1.7732 0.6892 H 1 noname 0.0623 56 H26 4.9593 -5.6825 10.6454 H 1 noname 0.0336 57 H27 5.1759 -4.1949 9.6924 H 1 noname 0.0336 58 H28 6.5631 -4.9174 10.5421 H 1 noname 0.0336 @BOND 1 1 25 1 2 2 19 1 3 2 20 1 4 3 16 1 5 3 29 1 6 4 29 2 7 5 8 1 8 5 9 1 9 5 12 1 10 6 10 1 11 6 11 1 12 6 14 1 13 7 15 1 14 7 17 1 15 7 18 1 16 8 10 1 17 8 33 1 18 8 34 1 19 9 11 1 20 9 31 1 21 9 32 1 22 10 37 1 23 10 38 1 24 11 35 1 25 11 36 1 26 12 13 1 27 12 39 1 28 12 40 1 29 13 15 1 30 13 41 1 31 13 42 1 32 14 16 1 33 14 43 1 34 14 44 1 35 15 45 1 36 15 46 1 37 16 47 1 38 16 48 1 39 17 19 2 40 17 21 1 41 18 20 1 42 18 22 2 43 19 23 1 44 20 24 2 45 21 25 2 46 21 49 1 47 22 26 1 48 22 50 1 49 23 27 2 50 23 51 1 51 24 28 1 52 24 52 1 53 25 27 1 54 26 28 2 55 26 53 1 56 27 54 1 57 28 55 1 58 29 30 1 59 30 56 1 60 30 57 1 61 30 58 1 @SUBSTRUCTURE 1 noname 1