@MOLECULE FDBD00104 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.7970 0.5256 1.1669 S.O2 1 UNK -0.0282 2 O -4.5789 1.7466 1.2547 O.2 1 UNK -0.1741 3 O1 -3.4739 -0.2246 2.3680 O.2 1 UNK -0.1741 4 N 4.1956 -2.7262 0.8599 N.4 1 UNK 0.2352 5 N1 3.6408 2.7046 -1.2261 N.4 1 UNK 0.2296 6 C 3.7335 -1.5322 0.1386 C.3 1 UNK -0.0205 7 C1 4.5719 -1.5677 -1.1409 C.3 1 UNK -0.0048 8 C2 4.9442 -3.0331 -1.3376 C.3 1 UNK -0.0074 9 C3 4.3115 -3.7656 -0.1660 C.3 1 UNK -0.0317 10 C4 3.9414 -0.2381 0.9149 C.3 1 UNK -0.0016 11 C5 3.5447 0.9719 0.1260 C.3 1 UNK 0.0122 12 C6 3.2994 -3.1343 1.9350 C.3 1 UNK -0.0428 13 C7 2.2634 1.5614 0.1056 C.3 1 UNK 0.0101 14 C8 4.3754 1.6804 -0.6914 C.3 1 UNK -0.0299 15 C9 2.3474 2.6567 -0.7568 C.3 1 UNK -0.0193 16 C10 1.0314 1.2829 0.7300 C.3 1 UNK -0.0418 17 C11 -0.0683 2.1085 0.4692 C.3 1 UNK -0.0389 18 C12 1.2566 3.4905 -1.0270 C.3 1 UNK -0.0092 19 C13 -1.3767 1.8196 1.1277 C.3 1 UNK -0.0307 20 C14 0.0448 3.1947 -0.3962 C.3 1 UNK -0.0451 21 C15 -2.2836 0.8804 0.3293 C.3 1 UNK 0.0663 22 C16 -4.6534 -0.5571 0.0625 C.3 1 UNK 0.0769 23 C17 -4.4627 -1.9236 0.1729 C.3 1 UNK -0.0307 24 C18 -5.4989 -0.0183 -0.8918 C.3 1 UNK -0.0307 25 C19 -5.1387 -2.7778 -0.6984 C.3 1 UNK -0.0513 26 C20 -6.1750 -0.8726 -1.7629 C.3 1 UNK -0.0513 27 C21 -5.9949 -2.2524 -1.6660 C.3 1 UNK -0.0529 28 H 5.0807 -2.5420 1.3323 H 1 UNK 0.2033 29 H1 3.6339 2.6196 -2.2425 H 1 UNK 0.2016 30 H2 4.0611 3.5933 -0.9541 H 1 UNK 0.2016 31 H3 2.6778 -1.5468 -0.0350 H 1 UNK 0.0851 32 H4 5.4518 -0.9692 -1.0291 H 1 UNK 0.0322 33 H5 4.0357 -1.1763 -1.9801 H 1 UNK 0.0322 34 H6 6.0072 -3.1549 -1.3265 H 1 UNK 0.0319 35 H7 4.6003 -3.4104 -2.2780 H 1 UNK 0.0319 36 H8 3.3494 -4.1520 -0.4303 H 1 UNK 0.0814 37 H9 4.8832 -4.6103 0.1572 H 1 UNK 0.0814 38 H10 4.9763 -0.1553 1.1737 H 1 UNK 0.0324 39 H11 3.3210 -0.2772 1.7858 H 1 UNK 0.0324 40 H12 3.7753 0.1047 0.7089 H 1 UNK 0.0359 41 H13 2.3328 -3.3513 1.5306 H 1 UNK 0.0778 42 H14 3.2172 -2.3430 2.6505 H 1 UNK 0.0778 43 H15 3.6904 -4.0081 2.4130 H 1 UNK 0.0778 44 H16 1.8617 0.8416 0.7878 H 1 UNK 0.0360 45 H17 5.1963 2.0731 -0.1285 H 1 UNK 0.0817 46 H18 4.7729 1.0549 -1.4632 H 1 UNK 0.0817 47 H19 1.8170 3.4731 -1.2007 H 1 UNK 0.0853 48 H20 1.2020 1.3137 1.7859 H 1 UNK 0.0273 49 H21 0.7444 0.3386 0.3167 H 1 UNK 0.0273 50 H22 0.7757 2.4497 -0.0931 H 1 UNK 0.0301 51 H23 1.0840 3.4600 -2.0825 H 1 UNK 0.0320 52 H24 1.5407 4.4452 -0.6363 H 1 UNK 0.0320 53 H25 -1.8934 2.7458 1.2694 H 1 UNK 0.0283 54 H26 -1.1554 1.3248 2.0502 H 1 UNK 0.0283 55 H27 -0.2237 4.0628 0.1688 H 1 UNK 0.0270 56 H28 -0.5825 2.9092 -1.2147 H 1 UNK 0.0270 57 H29 -2.5110 1.3397 -0.6100 H 1 UNK 0.0500 58 H30 -1.7601 -0.0437 0.1995 H 1 UNK 0.0500 59 H31 -5.1653 -1.2086 -0.6146 H 1 UNK 0.0536 60 H32 -4.7489 -2.1999 1.1662 H 1 UNK 0.0284 61 H33 -3.4333 -2.0586 -0.0862 H 1 UNK 0.0284 62 H34 -4.9099 0.6407 -1.4949 H 1 UNK 0.0284 63 H35 -6.2817 0.4281 -0.3149 H 1 UNK 0.0284 64 H36 -5.7248 -3.4366 -0.0923 H 1 UNK 0.0266 65 H37 -4.3507 -3.2124 -1.2773 H 1 UNK 0.0266 66 H38 -5.8881 -0.5925 -2.7549 H 1 UNK 0.0266 67 H39 -7.2013 -0.7388 -1.4915 H 1 UNK 0.0266 68 H40 -6.9603 -2.6782 -1.4881 H 1 UNK 0.0265 69 H41 -5.5090 -2.5022 -2.5860 H 1 UNK 0.0265 @BOND 1 1 2 2 2 1 3 2 3 1 21 1 4 1 22 1 5 4 6 1 6 4 9 1 7 4 12 1 8 5 14 1 9 5 15 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 10 11 1 15 11 13 1 16 11 14 1 17 13 15 1 18 13 16 1 19 15 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 20 1 24 19 21 1 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 7 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 18 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 21 57 1 61 21 58 1 62 22 59 1 63 23 60 1 64 23 61 1 65 24 62 1 66 24 63 1 67 25 64 1 68 25 65 1 69 26 66 1 70 26 67 1 71 27 68 1 72 27 69 1