@MOLECULE 112500512 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.9848 -3.1988 -6.0113 O.3 1 noname -0.3868 2 O2 2.0111 -0.0414 -5.8927 O.3 1 noname -0.3900 3 O3 1.7257 2.0406 1.1637 O.3 1 noname -0.2894 4 N1 1.9048 0.7370 1.1662 N.2 1 noname -0.1128 5 N2 0.5529 2.3648 0.6882 N.2 1 noname -0.1132 6 C1 -0.0036 -2.1296 -4.5017 C.3 1 noname -0.0275 7 C2 1.0700 -3.2311 -4.5536 C.3 1 noname 0.0018 8 C3 -1.0523 -2.2180 -3.3221 C.3 1 noname -0.0344 9 C4 -0.1135 -2.2310 -2.0045 C.3 1 noname -0.0322 10 C5 -0.6405 -1.4817 -0.7069 C.3 1 noname -0.0205 11 C6 2.1310 -2.3708 -5.2355 C.3 1 noname 0.0934 12 C7 1.4907 -3.8728 -3.1829 C.3 1 noname -0.0444 13 C8 0.5425 -3.6566 -1.9337 C.3 1 noname -0.0490 14 C9 -0.0330 -1.3165 -5.7964 C.3 1 noname -0.0204 15 C10 -1.1953 -0.1000 -1.3015 C.3 1 noname -0.0296 16 C11 -2.1421 -1.1127 -3.4518 C.3 1 noname -0.0496 17 C12 1.4571 -1.3230 -6.1518 C.3 1 noname 0.0834 18 C13 -2.4540 -0.3016 -2.1762 C.3 1 noname -0.0492 19 C14 0.5571 -4.3268 -5.4903 C.3 1 noname -0.0565 20 C15 0.5162 -1.2549 0.3542 C.3 1 noname 0.0715 21 C16 -1.6778 -2.3157 0.1073 C.3 1 noname -0.0587 22 C17 -1.3884 1.0418 -0.2670 C.3 1 noname 0.0700 23 C18 2.9243 -1.6093 -4.1717 C.3 1 noname -0.0330 24 C19 0.8031 0.1742 0.6705 C.2 1 noname 0.1186 25 C20 -0.0738 1.2228 0.3756 C.2 1 noname 0.1185 26 H1 0.6089 -1.4002 -3.9716 H 1 noname 0.0313 27 H2 -1.5935 -3.1845 -3.4003 H 1 noname 0.0309 28 H3 0.7470 -1.5939 -2.2201 H 1 noname 0.0311 29 H4 1.6722 -4.9386 -3.3211 H 1 noname 0.0273 30 H5 2.4173 -3.3650 -2.9152 H 1 noname 0.0273 31 H6 -0.2389 -4.4166 -1.9348 H 1 noname 0.0270 32 H7 1.1508 -3.7642 -1.0357 H 1 noname 0.0270 33 H8 -0.5902 -1.8639 -6.5566 H 1 noname 0.0297 34 H9 -0.4596 -0.3196 -5.6860 H 1 noname 0.0297 35 H10 -0.4361 0.3212 -1.9828 H 1 noname 0.0312 36 H11 -3.0621 -1.5529 -3.8364 H 1 noname 0.0270 37 H12 -1.7352 -0.3901 -4.1591 H 1 noname 0.0270 38 H13 1.5586 -1.5741 -7.2076 H 1 noname 0.0630 39 H14 -3.2206 -0.8161 -1.5968 H 1 noname 0.0270 40 H15 -2.8482 0.6617 -2.5001 H 1 noname 0.0270 41 H16 1.2947 -5.1270 -5.5516 H 1 noname 0.0237 42 H17 -0.3806 -4.7258 -5.1036 H 1 noname 0.0237 43 H18 0.3919 -3.9080 -6.4830 H 1 noname 0.0237 44 H19 0.2760 -1.7893 1.2733 H 1 noname 0.0339 45 H20 1.4710 -1.6108 -0.0329 H 1 noname 0.0339 46 H21 -1.9969 -1.7463 0.9803 H 1 noname 0.0236 47 H22 -2.5420 -2.5334 -0.5203 H 1 noname 0.0236 48 H23 -1.2191 -3.2501 0.4309 H 1 noname 0.0236 49 H24 -2.1192 0.7345 0.4811 H 1 noname 0.0336 50 H25 -1.7521 1.9764 -0.6940 H 1 noname 0.0336 51 H26 2.2463 -0.9829 -3.5919 H 1 noname 0.0261 52 H27 3.4186 -2.3197 -3.5092 H 1 noname 0.0261 53 H28 3.6730 -0.9826 -4.6562 H 1 noname 0.0261 54 H29 3.6658 -2.6466 -6.4491 H 1 noname 0.2109 55 H30 1.5840 0.6226 -6.4733 H 1 noname 0.2105 @BOND 1 11 1 1 2 1 54 1 3 17 2 1 4 2 55 1 5 3 4 1 6 3 5 1 7 4 24 2 8 5 25 2 9 6 7 1 10 6 8 1 11 6 14 1 12 6 26 1 13 7 11 1 14 7 12 1 15 7 19 1 16 8 9 1 17 8 16 1 18 8 27 1 19 9 10 1 20 9 13 1 21 9 28 1 22 10 15 1 23 10 20 1 24 10 21 1 25 11 17 1 26 11 23 1 27 12 13 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 14 17 1 33 14 33 1 34 14 34 1 35 15 18 1 36 15 22 1 37 15 35 1 38 16 18 1 39 16 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 19 43 1 47 20 24 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 21 48 1 53 22 25 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 23 53 1 59 24 25 1 @SUBSTRUCTURE 1 noname 1