@MOLECULE DB04132 55 54 1 SMALL USER_CHARGES @ATOM 1 S1 -1.2972 -1.5989 -1.0632 S.3 1 noname -0.1591 2 C1 0.3609 -0.9087 -0.9432 C.3 1 noname 0.0237 3 C2 -1.2922 -2.9736 -2.2252 C.3 1 noname -0.0066 4 C3 0.3569 0.1835 -0.0201 C.3 1 noname 0.1251 5 C4 -2.7015 -3.5603 -2.3271 C.3 1 noname -0.0441 6 N1 -0.5125 1.1532 -0.4611 N.2 1 noname -0.2228 7 C5 1.7662 0.7702 0.0819 C.2 1 noname 0.0337 8 C6 -2.6973 -4.7288 -3.3148 C.3 1 noname -0.0525 9 C7 -1.5039 1.4975 0.2628 C.2 1 noname 0.0210 10 O1 1.9985 1.7943 0.8817 O.3 1 noname -0.2581 11 N2 2.7163 0.2699 -0.6056 N.2 1 noname -0.2149 12 C8 -4.1066 -5.3156 -3.4168 C.3 1 noname -0.0535 13 O2 -1.6958 0.9230 1.4356 O.3 1 noname -0.2650 14 C9 -2.4081 2.5060 -0.1958 C.3 1 noname 0.0135 15 C10 3.9829 0.7972 -0.5140 C.3 1 noname 0.1273 16 C11 -4.1024 -6.4841 -4.4045 C.3 1 noname -0.0561 17 C12 -3.5418 1.8523 -0.9885 C.3 1 noname -0.0208 18 C13 4.8835 0.0554 -1.3916 C.2 1 noname 0.1461 19 C14 -5.5117 -7.0708 -4.5064 C.3 1 noname -0.0654 20 C15 -4.5091 2.9313 -1.4792 C.3 1 noname 0.0917 21 O3 6.0906 0.3726 -1.4607 O.2 1 noname -0.2479 22 O4 4.4127 -0.9731 -2.1284 O.3 1 noname -0.2127 23 N3 -5.5924 2.3067 -2.2367 N.3 1 noname -0.3194 24 C16 -3.7945 3.8717 -2.3375 C.2 1 noname 0.1437 25 O5 -3.7384 5.0816 -2.0283 O.2 1 noname -0.2496 26 O6 -3.1943 3.4346 -3.4649 O.3 1 noname -0.2140 27 H1 1.0372 -1.6202 -0.4695 H 1 noname 0.0407 28 H2 0.6435 -0.4291 -1.8803 H 1 noname 0.0407 29 H3 -1.0907 -2.6000 -3.2291 H 1 noname 0.0380 30 H4 -0.6970 -3.7911 -1.8182 H 1 noname 0.0380 31 H5 -0.0518 -0.1654 0.9282 H 1 noname 0.0650 32 H6 -2.9407 -3.9764 -1.3485 H 1 noname 0.0275 33 H7 -3.3345 -2.7853 -2.7593 H 1 noname 0.0275 34 H8 -2.4581 -4.3128 -4.2935 H 1 noname 0.0267 35 H9 -2.0643 -5.5039 -2.8826 H 1 noname 0.0267 36 H10 1.9335 1.5078 1.7956 H 1 noname 0.2196 37 H11 -4.3458 -5.7316 -2.4381 H 1 noname 0.0266 38 H12 -4.7396 -4.5405 -3.8490 H 1 noname 0.0266 39 H13 -1.6788 -0.0312 1.3312 H 1 noname 0.2195 40 H14 -2.8380 2.9454 0.7042 H 1 noname 0.0354 41 H15 -1.8319 3.1255 -0.8831 H 1 noname 0.0354 42 H16 3.9078 1.8149 -0.8970 H 1 noname 0.0624 43 H17 4.3015 0.6238 0.5139 H 1 noname 0.0624 44 H18 -3.8632 -6.0680 -5.3831 H 1 noname 0.0264 45 H19 -3.4694 -7.2591 -3.9722 H 1 noname 0.0264 46 H20 -3.0900 1.4078 -1.8753 H 1 noname 0.0292 47 H21 -4.0961 1.2277 -0.2880 H 1 noname 0.0292 48 H22 -5.9096 -7.2364 -3.5053 H 1 noname 0.0230 49 H23 -6.1568 -6.3753 -5.0433 H 1 noname 0.0230 50 H24 -5.4727 -8.0186 -5.0433 H 1 noname 0.0230 51 H25 -4.9484 3.4914 -0.6538 H 1 noname 0.0571 52 H26 4.0954 -1.6661 -1.5447 H 1 noname 0.2213 53 H27 -6.4035 2.8487 -2.4983 H 1 noname 0.1191 54 H28 -5.5297 1.3332 -2.4983 H 1 noname 0.1191 55 H29 -3.1897 2.4747 -3.4735 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 9 14 1 14 11 15 1 15 12 16 1 16 14 17 1 17 15 18 1 18 16 19 1 19 17 20 1 20 18 21 2 21 18 22 1 22 20 23 1 23 20 24 1 24 24 25 2 25 24 26 1 26 2 27 1 27 2 28 1 28 3 29 1 29 3 30 1 30 4 31 1 31 5 32 1 32 5 33 1 33 8 34 1 34 8 35 1 35 10 36 1 36 12 37 1 37 12 38 1 38 13 39 1 39 14 40 1 40 14 41 1 41 15 42 1 42 15 43 1 43 16 44 1 44 16 45 1 45 17 46 1 46 17 47 1 47 19 48 1 48 19 49 1 49 19 50 1 50 20 51 1 51 22 52 1 52 23 53 1 53 23 54 1 54 26 55 1 @SUBSTRUCTURE 1 noname 1