@MOLECULE 174711 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 7.3096 3.9444 -2.0562 S 1 noname 0.0440 2 O1 8.2593 2.7825 -1.5307 O.2 1 noname -0.1924 3 O2 7.7178 5.3164 -1.3641 O.2 1 noname -0.1924 4 C1 5.6005 3.5524 -1.6495 C.3 1 noname 0.0809 5 C2 7.4813 4.0984 -3.8413 C.3 1 noname 0.0460 6 C3 5.3048 2.1012 -2.0335 C.3 1 noname 0.0729 7 O3 3.9565 1.7920 -1.7126 O.3 1 noname -0.2038 8 C4 3.6956 0.5115 -2.0515 C.2 1 noname 0.1306 9 N1 3.2286 0.1924 -3.2850 N.2 1 noname -0.1895 10 N2 3.8911 -0.5026 -1.1701 N.2 1 noname -0.1961 11 C5 2.9486 -1.0908 -3.6549 C.2 1 noname 0.0622 12 C6 3.6516 -1.8300 -1.4499 C.2 1 noname 0.0686 13 N3 2.4595 -1.3369 -4.9115 N.2 1 noname -0.2026 14 C7 3.1589 -2.1852 -2.7400 C.2 1 noname 0.0057 15 N4 3.9880 -2.7259 -0.4586 N.3 1 noname -0.0839 16 C8 2.1625 -2.5989 -5.3635 C.2 1 noname 0.0303 17 C9 2.8717 -3.4999 -3.2064 C.2 1 noname -0.0100 18 C10 2.9939 -3.3095 0.4245 C.3 1 noname 0.0365 19 C11 5.3863 -3.0168 -0.2903 C.3 1 noname 0.0284 20 C12 1.6605 -2.7775 -6.6473 C.2 1 noname -0.0382 21 C13 2.3678 -3.7181 -4.5213 C.2 1 noname -0.0095 22 C14 3.4782 -3.3328 1.9167 C.3 1 noname 0.0625 23 C15 2.6803 -4.7356 -0.0323 C.3 1 noname -0.0469 24 C16 5.8131 -2.6205 1.1501 C.3 1 noname 0.0599 25 C17 0.8917 -1.7813 -7.2378 C.2 1 noname -0.0112 26 C18 1.9274 -3.9523 -7.3407 C.2 1 noname -0.0221 27 O4 4.7728 -2.7117 2.1890 O.3 1 noname -0.3783 28 C19 0.3897 -1.9599 -8.5216 C.2 1 noname -0.0052 29 C20 1.4254 -4.1309 -8.6245 C.2 1 noname -0.0188 30 C21 0.6566 -3.1347 -9.2150 C.2 1 noname 0.0214 31 C22 -0.4178 -0.9136 -9.1418 C.3 1 noname 0.0708 32 O5 0.1691 -3.3082 -10.4619 O.3 1 noname -0.2736 33 O6 -1.7042 -1.4292 -9.4510 O.3 1 noname -0.3914 34 C23 1.1058 -2.8164 -11.4090 C.3 1 noname 0.0423 35 H1 5.4718 3.5684 -0.5672 H 1 noname 0.0487 36 H2 4.9331 4.1331 -2.2863 H 1 noname 0.0487 37 H3 7.5244 3.1056 -4.2892 H 1 noname 0.0426 38 H4 6.6259 4.6414 -4.2432 H 1 noname 0.0426 39 H5 8.3977 4.6414 -4.0727 H 1 noname 0.0426 40 H6 5.3718 2.0186 -3.1183 H 1 noname 0.0586 41 H7 5.9104 1.4539 -1.3992 H 1 noname 0.0586 42 H8 3.0400 -4.3516 -2.5473 H 1 noname 0.0632 43 H9 2.1239 -2.6627 0.3108 H 1 noname 0.0492 44 H10 5.4734 -4.0991 -0.3855 H 1 noname 0.0459 45 H11 5.9072 -2.3643 -0.9912 H 1 noname 0.0459 46 H12 2.1433 -4.7237 -4.8767 H 1 noname 0.0645 47 H13 2.7733 -2.7252 2.4843 H 1 noname 0.0582 48 H14 3.6309 -4.3794 2.1801 H 1 noname 0.0582 49 H15 2.5399 -5.3739 0.8400 H 1 noname 0.0247 50 H16 1.7696 -4.7333 -0.6311 H 1 noname 0.0247 51 H17 3.5080 -5.1156 -0.6311 H 1 noname 0.0247 52 H18 6.5636 -3.3481 1.4589 H 1 noname 0.0580 53 H19 6.0637 -1.5603 1.1152 H 1 noname 0.0580 54 H20 0.6825 -0.8601 -6.6941 H 1 noname 0.0634 55 H21 2.5303 -4.7335 -6.8776 H 1 noname 0.0630 56 H22 1.6347 -5.0521 -9.1682 H 1 noname 0.0650 57 H23 -0.5715 -0.1370 -8.3926 H 1 noname 0.0615 58 H24 0.0498 -0.6665 -10.0949 H 1 noname 0.0615 59 H25 -2.1770 -1.6187 -8.6373 H 1 noname 0.2105 60 H26 1.9524 -2.3720 -10.8857 H 1 noname 0.0535 61 H27 1.4557 -3.6379 -12.0342 H 1 noname 0.0535 62 H28 0.6284 -2.0619 -12.0342 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 11 14 1 14 12 15 1 15 12 14 1 16 13 16 1 17 14 17 2 18 18 15 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 20 25 2 27 20 26 1 28 22 27 1 29 24 27 1 30 25 28 1 31 26 29 2 32 28 30 2 33 28 31 1 34 29 30 1 35 30 32 1 36 31 33 1 37 32 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 26 55 1 59 29 56 1 60 31 57 1 61 31 58 1 62 33 59 1 63 34 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1