@MOLECULE 50156495 49 54 1 SMALL USER_CHARGES @ATOM 1 S1 1.0429 -3.1082 -4.2817 S.3 1 noname -0.1985 2 C1 -0.7032 -3.1918 -4.0630 C.2 1 noname 0.0322 3 C2 1.0114 -2.7781 -5.9915 C.2 1 noname 0.0204 4 C3 -1.4825 -3.2772 -2.8609 C.2 1 noname -0.0002 5 C4 -1.2644 -3.0903 -5.3758 C.2 1 noname -0.0013 6 C5 -0.3452 -2.8832 -6.4270 C.2 1 noname -0.0046 7 C6 2.0979 -2.4080 -6.8187 C.2 1 noname -0.0222 8 C7 -0.9295 -3.3440 -1.4995 C.2 1 noname 0.0090 9 C8 -2.8999 -3.2779 -3.0939 C.2 1 noname -0.0338 10 C9 -2.6854 -3.1190 -5.5034 C.2 1 noname -0.0341 11 C10 -0.6302 -2.6883 -7.8211 C.2 1 noname -0.0369 12 C11 1.7732 -2.1784 -8.1875 C.2 1 noname -0.0504 13 C12 -1.7145 -3.4322 -0.2978 C.2 1 noname 0.0538 14 C13 0.4728 -3.3298 -1.2585 C.2 1 noname -0.0200 15 C14 -3.5164 -3.2093 -4.3670 C.2 1 noname -0.0489 16 C15 0.4423 -2.3313 -8.6872 C.2 1 noname -0.0542 17 O1 -3.0541 -3.4746 -0.3572 O.3 1 noname -0.1934 18 C16 -1.1512 -3.4835 1.0283 C.2 1 noname 0.0217 19 C17 1.0774 -3.3923 0.0212 C.2 1 noname -0.0510 20 C18 -3.8812 -3.5421 0.7184 C.2 1 noname -0.0514 21 C19 -1.9789 -3.5561 2.1749 C.2 1 noname 0.0918 22 C20 0.2513 -3.4689 1.1612 C.2 1 noname -0.0099 23 N1 -5.1570 -3.4567 0.3690 N.3 1 noname -0.1049 24 C21 -3.3771 -3.5843 2.0362 C.2 1 noname 0.0683 25 O2 -1.4645 -3.5954 3.3135 O.2 1 noname -0.2932 26 C22 -5.9175 -4.6515 0.0994 C.3 1 noname 0.0286 27 C23 -5.5659 -2.1404 -0.0230 C.3 1 noname 0.0286 28 C24 -6.9900 -4.4317 -1.0281 C.3 1 noname 0.0599 29 C25 -5.9529 -2.1849 -1.5356 C.3 1 noname 0.0599 30 O3 -6.6780 -3.3778 -1.9884 O.3 1 noname -0.3786 31 H1 3.1111 -2.3072 -6.4297 H 1 noname 0.0637 32 H2 -3.5640 -3.3354 -2.2315 H 1 noname 0.0629 33 H3 -3.1461 -3.0709 -6.4901 H 1 noname 0.0629 34 H4 -1.6398 -2.8088 -8.2137 H 1 noname 0.0629 35 H5 2.5658 -1.8771 -8.8724 H 1 noname 0.0623 36 H6 1.1355 -3.2661 -2.1216 H 1 noname 0.0630 37 H7 -4.6015 -3.2255 -4.4695 H 1 noname 0.0623 38 H8 0.2420 -2.1729 -9.7468 H 1 noname 0.0622 39 H9 2.1622 -3.3817 0.1271 H 1 noname 0.0623 40 H10 0.7004 -3.5172 2.1532 H 1 noname 0.0631 41 H11 -4.0349 -3.6360 2.9038 H 1 noname 0.0702 42 H12 -5.1836 -5.3652 -0.2748 H 1 noname 0.0459 43 H13 -6.4495 -4.8536 1.0291 H 1 noname 0.0459 44 H14 -6.4635 -1.9267 0.5574 H 1 noname 0.0459 45 H15 -4.6819 -1.5127 0.0894 H 1 noname 0.0459 46 H16 -7.0096 -5.3404 -1.6297 H 1 noname 0.0580 47 H17 -7.8991 -4.0826 -0.5384 H 1 noname 0.0580 48 H18 -6.6578 -1.3698 -1.6995 H 1 noname 0.0580 49 H19 -5.0174 -2.2171 -2.0942 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 8 13 2 14 8 14 1 15 9 15 2 16 10 15 1 17 11 16 2 18 12 16 1 19 13 17 1 20 13 18 1 21 14 19 2 22 17 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 20 24 2 28 21 25 2 29 21 24 1 30 23 26 1 31 23 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 1 36 7 31 1 37 9 32 1 38 10 33 1 39 11 34 1 40 12 35 1 41 14 36 1 42 15 37 1 43 16 38 1 44 19 39 1 45 22 40 1 46 24 41 1 47 26 42 1 48 26 43 1 49 27 44 1 50 27 45 1 51 28 46 1 52 28 47 1 53 29 48 1 54 29 49 1 @SUBSTRUCTURE 1 noname 1