@MOLECULE 50389283 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 1.3757 -0.6059 0.2045 S 1 noname -0.0127 2 O1 0.6742 -1.7084 -0.7176 O.2 1 noname -0.1915 3 O2 2.9656 -0.7938 0.0881 O.2 1 noname -0.1915 4 C1 0.9601 1.0820 -0.2327 C.2 1 noname 0.0532 5 C2 0.9199 -0.7832 2.0031 C.3 1 noname 0.0624 6 C3 0.3380 1.5309 -1.4218 C.2 1 noname 0.1107 7 C4 1.1613 2.0785 0.7530 C.2 1 noname 0.0874 8 C5 1.0429 0.5566 2.7920 C.3 1 noname -0.0309 9 N1 0.0195 2.8591 -1.6062 N.2 1 noname -0.2137 10 N2 -0.1328 0.6762 -2.3471 N.3 1 noname -0.0743 11 N3 0.7891 3.3648 0.5096 N.2 1 noname -0.2342 12 C6 1.7398 1.7543 2.0788 C.3 1 noname -0.0074 13 C7 0.2256 3.7957 -0.6535 C.2 1 noname 0.0990 14 C8 0.6721 0.2110 -3.4537 C.3 1 noname 0.0366 15 C9 -1.5376 0.4081 -2.2866 C.3 1 noname 0.0285 16 C10 -0.1191 5.1279 -0.8501 C.2 1 noname -0.0183 17 C11 -0.1339 0.1725 -4.8261 C.3 1 noname 0.0625 18 C12 1.2119 -1.1858 -3.1399 C.3 1 noname -0.0469 19 C13 -2.2261 0.9585 -3.5770 C.3 1 noname 0.0599 20 C14 0.1093 6.0605 0.1549 C.2 1 noname -0.0106 21 C15 -0.6923 5.5274 -2.0518 C.2 1 noname -0.0106 22 O3 -1.4539 0.8254 -4.8224 O.3 1 noname -0.3783 23 C16 -0.2355 7.3927 -0.0417 C.2 1 noname -0.0221 24 C17 -1.0370 6.8595 -2.2484 C.2 1 noname -0.0221 25 C18 -0.8086 7.7921 -1.2434 C.2 1 noname -0.0021 26 N4 -1.1410 9.0764 -1.4329 N.3 1 noname -0.1342 27 C19 -1.5004 9.8365 -0.3895 C.2 1 noname 0.0382 28 O4 -1.8104 11.0344 -0.5664 O.2 1 noname -0.2747 29 N5 -1.5275 9.3123 0.8434 N.3 1 noname -0.0587 30 C20 -1.9058 10.1121 1.9413 C.3 1 noname 0.0011 31 C21 -1.8529 9.2775 3.2225 C.3 1 noname -0.0521 32 H1 -0.1430 -1.0111 2.0835 H 1 noname 0.0467 33 H2 1.6529 -1.4202 2.4983 H 1 noname 0.0467 34 H3 0.0160 0.8840 2.9543 H 1 noname 0.0283 35 H4 1.6823 0.3250 3.6438 H 1 noname 0.0283 36 H5 2.7635 1.4440 1.8694 H 1 noname 0.0333 37 H6 1.5521 2.6373 2.6898 H 1 noname 0.0333 38 H7 1.4795 0.9423 -3.4898 H 1 noname 0.0492 39 H8 -1.6229 -0.6786 -2.2905 H 1 noname 0.0459 40 H9 -1.9026 0.9803 -1.4337 H 1 noname 0.0459 41 H10 0.4405 0.7544 -5.5469 H 1 noname 0.0582 42 H11 -0.3632 -0.8735 -5.0292 H 1 noname 0.0582 43 H12 1.2642 -1.3209 -2.0596 H 1 noname 0.0247 44 H13 0.5480 -1.9366 -3.5684 H 1 noname 0.0247 45 H14 2.2082 -1.2949 -3.5684 H 1 noname 0.0247 46 H15 -3.1105 0.3437 -3.7442 H 1 noname 0.0580 47 H16 -2.3286 2.0350 -3.4401 H 1 noname 0.0580 48 H17 0.5587 5.7472 1.0973 H 1 noname 0.0630 49 H18 -0.8714 4.7960 -2.8399 H 1 noname 0.0630 50 H19 -0.0564 8.1240 0.7464 H 1 noname 0.0639 51 H20 -1.4865 7.1728 -3.1907 H 1 noname 0.0639 52 H21 -1.1205 9.4714 -2.3622 H 1 noname 0.1384 53 H22 -1.2699 8.3408 0.9425 H 1 noname 0.1323 54 H23 -1.1431 10.8879 2.0094 H 1 noname 0.0430 55 H24 -2.9448 10.3842 1.7557 H 1 noname 0.0430 56 H25 -1.8634 8.2180 2.9667 H 1 noname 0.0243 57 H26 -0.9395 9.5099 3.7701 H 1 noname 0.0243 58 H27 -2.7180 9.5099 3.8435 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 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 12 1 13 9 13 2 14 14 10 1 15 10 15 1 16 11 13 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 19 22 1 25 20 23 1 26 21 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 29 30 1 34 30 31 1 35 5 32 1 36 5 33 1 37 8 34 1 38 8 35 1 39 12 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1