@MOLECULE DB04606 82 84 1 SMALL USER_CHARGES @ATOM 1 S1 3.8155 0.3451 -0.8739 S 1 noname -0.0618 2 O1 4.2451 0.4711 -2.4341 O.2 1 noname -0.1931 3 O2 4.4178 1.6472 -0.1435 O.2 1 noname -0.1931 4 N1 4.5094 -1.1322 -0.1432 N.3 1 noname 0.0089 5 C1 1.9882 0.1974 -0.8207 C.3 1 noname 0.0686 6 C2 4.7154 -1.2412 1.3354 C.3 1 noname 0.1019 7 C3 1.4678 -0.9108 -1.7403 C.3 1 noname -0.0476 8 C4 3.4657 -1.4689 2.1205 C.2 1 noname 0.0499 9 C5 5.6418 -2.4664 1.5622 C.3 1 noname -0.0007 10 O3 3.1685 -2.5620 2.6964 O.2 1 noname -0.2896 11 N2 2.6198 -0.4284 2.1789 N.3 1 noname -0.0660 12 C6 6.8878 -2.5145 0.8078 C.2 1 noname -0.0416 13 C7 1.3046 -0.3877 2.7357 C.3 1 noname 0.0882 14 C8 7.1292 -3.1302 -0.4142 C.2 1 noname -0.0251 15 C9 8.0844 -1.9384 1.2232 C.2 1 noname -0.1081 16 C10 0.5577 -1.4981 2.1311 C.2 1 noname 0.0473 17 C11 0.5592 0.9114 2.3784 C.3 1 noname -0.0206 18 C12 8.4769 -2.8637 -0.7236 C.2 1 noname -0.0950 19 C13 6.3112 -3.8740 -1.3059 C.2 1 noname -0.0052 20 N3 9.0239 -2.1528 0.2799 N.3 1 noname -0.0774 21 O4 0.7752 -1.9263 0.9704 O.2 1 noname -0.2905 22 N4 -0.3190 -2.1405 2.8795 N.3 1 noname -0.0715 23 C14 1.3304 2.2081 2.6573 C.3 1 noname 0.0229 24 C15 9.1128 -3.2911 -1.9189 C.2 1 noname -0.0326 25 C16 6.9201 -4.3043 -2.5288 C.2 1 noname 0.0093 26 C17 -1.1354 -3.2600 2.5191 C.3 1 noname 0.0278 27 C18 0.6132 3.4110 2.2226 C.2 1 noname 0.0325 28 C19 8.2973 -4.0276 -2.8194 C.2 1 noname -0.0156 29 O5 6.1854 -5.0683 -3.4045 O.3 1 noname -0.2742 30 C20 -1.9876 -3.6711 3.6454 C.2 1 noname -0.0443 31 O6 1.1392 4.2003 1.4086 O.2 1 noname -0.2985 32 N5 -0.5833 3.7271 2.7365 N.3 1 noname -0.0909 33 C21 5.5047 -4.2959 -4.4110 C.3 1 noname 0.0531 34 C22 -2.8054 -4.8160 3.3799 C.2 1 noname -0.0439 35 C23 -1.9793 -2.9590 4.9030 C.2 1 noname -0.0439 36 C24 4.7155 -5.2262 -5.3350 C.3 1 noname -0.0319 37 C25 -3.6555 -5.2614 4.4364 C.2 1 noname -0.0343 38 C26 -2.8337 -3.4300 5.9229 C.2 1 noname -0.0343 39 C27 3.9962 -4.3966 -6.4005 C.3 1 noname -0.0632 40 C28 -3.6730 -4.5707 5.7086 C.2 1 noname -0.0251 41 C29 -4.5134 -5.0002 6.7673 C.2 1 noname -0.0768 42 N6 -4.5759 -4.4342 7.9147 N.2 1 noname -0.2746 43 N7 -5.3244 -6.0463 6.6601 N.3 1 noname -0.1374 44 H1 4.8110 -1.9780 -0.6055 H 1 noname 0.1448 45 H2 1.6824 -0.1464 0.1674 H 1 noname 0.0474 46 H3 1.5408 1.0948 -1.2481 H 1 noname 0.0474 47 H4 5.0955 -0.2762 1.6705 H 1 noname 0.0579 48 H5 1.0820 -1.7324 -1.1368 H 1 noname 0.0243 49 H6 0.6699 -0.5161 -2.3693 H 1 noname 0.0243 50 H7 2.2811 -1.2727 -2.3693 H 1 noname 0.0243 51 H8 5.9700 -2.4150 2.6003 H 1 noname 0.0338 52 H9 5.0910 -3.3375 1.2072 H 1 noname 0.0338 53 H10 3.0111 0.4050 1.7635 H 1 noname 0.1318 54 H11 1.4303 -0.4927 3.8133 H 1 noname 0.0566 55 H12 8.2604 -1.3974 2.1530 H 1 noname 0.0792 56 H13 0.4215 0.8822 1.2975 H 1 noname 0.0292 57 H14 -0.3083 0.9420 3.0376 H 1 noname 0.0292 58 H15 5.2729 -4.1022 -1.0650 H 1 noname 0.0657 59 H16 9.9812 -1.8331 0.3187 H 1 noname 0.1522 60 H17 -0.3693 -1.7419 3.8062 H 1 noname 0.1314 61 H18 1.4106 2.3007 3.7404 H 1 noname 0.0361 62 H19 2.2314 2.1773 2.0447 H 1 noname 0.0361 63 H20 10.1584 -3.0684 -2.1312 H 1 noname 0.0643 64 H21 -1.7994 -2.9059 1.7306 H 1 noname 0.0483 65 H22 -0.4476 -4.0827 2.3238 H 1 noname 0.0483 66 H23 8.7362 -4.3868 -3.7502 H 1 noname 0.0650 67 H24 -0.8109 4.6919 2.9301 H 1 noname 0.1271 68 H25 -1.2576 3.0005 2.9301 H 1 noname 0.1271 69 H26 4.7878 -3.6773 -3.8713 H 1 noname 0.0571 70 H27 6.2910 -3.8281 -5.0035 H 1 noname 0.0571 71 H28 -2.7820 -5.3256 2.4167 H 1 noname 0.0626 72 H29 -1.3454 -2.0896 5.0776 H 1 noname 0.0626 73 H30 5.4455 -5.8444 -5.8574 H 1 noname 0.0287 74 H31 3.9423 -5.6936 -4.7252 H 1 noname 0.0287 75 H32 -4.2923 -6.1305 4.2715 H 1 noname 0.0630 76 H33 -2.8455 -2.9102 6.8809 H 1 noname 0.0630 77 H34 3.3565 -3.6589 -5.9161 H 1 noname 0.0231 78 H35 4.7322 -3.8870 -7.0223 H 1 noname 0.0231 79 H36 3.3874 -5.0530 -7.0223 H 1 noname 0.0231 80 H37 -4.6152 -5.1397 8.6364 H 1 noname 0.1888 81 H38 -6.3241 -5.9082 6.6193 H 1 noname 0.1257 82 H39 -4.9416 -6.9800 6.6193 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 8 10 2 10 8 11 1 11 9 12 1 12 13 11 1 13 12 14 1 14 12 15 2 15 13 16 1 16 13 17 1 17 14 18 2 18 14 19 1 19 15 20 1 20 16 21 2 21 16 22 1 22 17 23 1 23 18 24 1 24 18 20 1 25 19 25 2 26 22 26 1 27 23 27 1 28 24 28 2 29 25 29 1 30 25 28 1 31 26 30 1 32 27 31 2 33 27 32 1 34 29 33 1 35 30 34 2 36 30 35 1 37 33 36 1 38 34 37 1 39 35 38 2 40 36 39 1 41 37 40 2 42 38 40 1 43 40 41 1 44 41 42 2 45 41 43 1 46 4 44 1 47 5 45 1 48 5 46 1 49 6 47 1 50 7 48 1 51 7 49 1 52 7 50 1 53 9 51 1 54 9 52 1 55 11 53 1 56 13 54 1 57 15 55 1 58 17 56 1 59 17 57 1 60 19 58 1 61 20 59 1 62 22 60 1 63 23 61 1 64 23 62 1 65 24 63 1 66 26 64 1 67 26 65 1 68 28 66 1 69 32 67 1 70 32 68 1 71 33 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 36 73 1 76 36 74 1 77 37 75 1 78 38 76 1 79 39 77 1 80 39 78 1 81 39 79 1 82 42 80 1 83 43 81 1 84 43 82 1 @SUBSTRUCTURE 1 noname 1