@MOLECULE 50427320 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 -5.0690 -4.4597 1.5487 S 1 noname 0.0495 2 O1 -4.3310 -5.7162 2.1848 O.2 1 noname -0.1896 3 O2 -5.6774 -3.5590 2.7091 O.2 1 noname -0.1896 4 C1 -3.8901 -3.4917 0.5932 C.3 1 noname 0.1251 5 C2 -6.3948 -5.0251 0.4704 C.3 1 noname 0.0469 6 C3 -4.6515 -2.3876 -0.0192 C.2 1 noname 0.0290 7 C4 -3.3924 -4.4553 -0.5340 C.3 1 noname -0.0017 8 C5 -2.8335 -2.9200 1.5992 C.3 1 noname -0.0017 9 N1 -4.0347 -1.4018 -0.7450 N.2 1 noname -0.2442 10 C6 -6.0410 -2.3484 0.2221 C.2 1 noname -0.0004 11 C7 -1.9198 -4.9111 -0.3431 C.3 1 noname 0.0488 12 C8 -1.4496 -2.7434 0.9103 C.3 1 noname 0.0488 13 C9 -4.7123 -0.3272 -1.2679 C.2 1 noname 0.0731 14 C10 -6.7309 -1.2309 -0.3045 C.2 1 noname 0.0461 15 O3 -0.9924 -3.8713 0.0977 O.3 1 noname -0.3811 16 N2 -6.0417 -0.3072 -1.0280 N.2 1 noname -0.2296 17 C11 -4.1410 0.7694 -1.9742 C.2 1 noname 0.0001 18 N3 -8.0410 -0.9094 -0.0421 N.3 1 noname -0.0925 19 C12 -4.8892 1.9006 -2.4625 C.2 1 noname -0.0055 20 C13 -2.7330 0.7614 -2.2118 C.2 1 noname -0.0143 21 C14 -9.1295 -1.4438 -0.8509 C.3 1 noname 0.0281 22 C15 -8.2878 0.1042 0.9791 C.3 1 noname 0.0281 23 C16 -4.2478 2.9429 -3.1709 C.2 1 noname -0.0791 24 C17 -6.2366 2.2772 -2.4149 C.2 1 noname -0.0303 25 C18 -2.0923 1.8216 -2.9207 C.2 1 noname -0.0381 26 C19 -10.1674 -0.3447 -1.2377 C.3 1 noname 0.0599 27 C20 -8.9684 1.3379 0.3163 C.3 1 noname 0.0599 28 N4 -5.1380 3.8736 -3.5351 N.3 1 noname -0.0764 29 C21 -2.8501 2.9126 -3.4044 C.2 1 noname -0.0276 30 C22 -6.3516 3.4929 -3.0852 C.2 1 noname -0.1103 31 O4 -9.7739 1.0096 -0.8671 O.3 1 noname -0.3786 32 H1 -7.2287 -5.3808 1.0756 H 1 noname 0.0426 33 H2 -6.7284 -4.1999 -0.1587 H 1 noname 0.0426 34 H3 -6.0301 -5.8372 -0.1587 H 1 noname 0.0426 35 H4 -3.9968 -5.3584 -0.4486 H 1 noname 0.0313 36 H5 -3.4071 -3.8749 -1.4565 H 1 noname 0.0313 37 H6 -3.1711 -1.9197 1.8702 H 1 noname 0.0313 38 H7 -2.6974 -3.6771 2.3714 H 1 noname 0.0313 39 H8 -6.5503 -3.1334 0.7812 H 1 noname 0.0676 40 H9 -1.9193 -5.6345 0.4722 H 1 noname 0.0567 41 H10 -1.5514 -5.1994 -1.3277 H 1 noname 0.0567 42 H11 -1.5590 -1.9275 0.1959 H 1 noname 0.0567 43 H12 -0.7108 -2.6735 1.7087 H 1 noname 0.0567 44 H13 -2.1344 -0.0719 -1.8441 H 1 noname 0.0630 45 H14 -8.6550 -1.7838 -1.7715 H 1 noname 0.0459 46 H15 -9.6365 -2.1588 -0.2029 H 1 noname 0.0459 47 H16 -9.0015 -0.3414 1.6720 H 1 noname 0.0459 48 H17 -7.3043 0.4130 1.3333 H 1 noname 0.0459 49 H18 -7.0484 1.7245 -1.9420 H 1 noname 0.0643 50 H19 -1.0165 1.7980 -3.0940 H 1 noname 0.0623 51 H20 -10.2194 -0.3236 -2.3263 H 1 noname 0.0580 52 H21 -11.0672 -0.5353 -0.6527 H 1 noname 0.0580 53 H22 -9.6847 1.7308 1.0378 H 1 noname 0.0580 54 H23 -8.1696 1.9761 -0.0615 H 1 noname 0.0580 55 H24 -4.9309 4.7135 -4.0565 H 1 noname 0.1522 56 H25 -2.3628 3.7203 -3.9506 H 1 noname 0.0642 57 H26 -7.2654 4.0674 -3.2368 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 2 14 11 15 1 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 14 16 1 20 17 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 2 27 21 26 1 28 22 27 1 29 23 28 1 30 23 29 2 31 24 30 2 32 25 29 1 33 26 31 1 34 27 31 1 35 28 30 1 36 5 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1