@MOLECULE 76966248 60 62 1 SMALL USER_CHARGES @ATOM 1 S1 2.1605 6.4311 -1.0478 S 1 noname -0.1449 2 O1 -3.3959 1.3884 -1.8124 O.3 1 noname -0.2861 3 O2 3.0738 7.4016 -0.1805 O.2 1 noname -0.1937 4 O3 1.5364 7.2393 -2.2665 O.2 1 noname -0.1937 5 N1 2.7216 2.1379 -3.9630 N.3 1 noname -0.2981 6 N2 3.1206 5.1231 -1.6536 N.3 1 noname 0.0077 7 N3 0.8854 5.8016 -0.0590 N.3 1 noname 0.0128 8 C1 0.7610 2.3919 -2.4436 C.3 1 noname -0.0197 9 C2 1.2434 2.0201 -3.8903 C.3 1 noname 0.0169 10 C3 1.0553 3.8905 -2.1644 C.3 1 noname -0.0305 11 C4 2.3910 4.4378 -2.7337 C.3 1 noname 0.0387 12 C5 3.3250 3.3809 -3.3891 C.3 1 noname 0.0153 13 C6 -0.7366 2.1067 -2.1756 C.3 1 noname 0.0195 14 C7 0.8347 0.5806 -4.2982 C.3 1 noname 0.0170 15 C8 -1.3282 1.0140 -2.9849 C.2 1 noname -0.0315 16 C9 -0.5827 0.2968 -3.9952 C.2 1 noname -0.0520 17 C10 3.1553 1.9814 -5.3504 C.3 1 noname -0.0017 18 C11 4.6787 2.1028 -5.4253 C.3 1 noname -0.0432 19 C12 -2.6960 0.7183 -2.7524 C.2 1 noname -0.0091 20 C13 -1.2012 -0.7414 -4.7468 C.2 1 noname -0.0767 21 C14 -3.3180 -0.3051 -3.5351 C.2 1 noname -0.0412 22 C15 -2.5772 -1.0373 -4.5176 C.2 1 noname -0.0623 23 C16 5.1325 1.9390 -6.8772 C.3 1 noname -0.0642 24 C17 0.1535 6.9081 0.5553 C.3 1 noname 0.0146 25 C18 1.4536 4.9528 0.9870 C.3 1 noname 0.0146 26 C19 0.3272 4.3967 1.8604 C.3 1 noname -0.0510 27 C20 -0.4411 7.7964 -0.5394 C.3 1 noname -0.0510 28 H1 1.3475 1.8160 -1.7180 H 1 noname 0.0323 29 H2 0.8059 2.7052 -4.6307 H 1 noname 0.0473 30 H3 0.2279 4.4978 -2.5315 H 1 noname 0.0287 31 H4 1.0725 3.9882 -1.0789 H 1 noname 0.0287 32 H5 2.1285 5.1581 -3.5117 H 1 noname 0.0492 33 H6 3.9478 3.8636 -4.1422 H 1 noname 0.0447 34 H7 4.0318 3.0229 -2.6406 H 1 noname 0.0447 35 H8 -1.3124 3.0205 -2.3227 H 1 noname 0.0320 36 H9 -0.9074 1.9048 -1.1182 H 1 noname 0.0320 37 H10 1.0135 0.4403 -5.3642 H 1 noname 0.0332 38 H11 1.4276 -0.1713 -3.7774 H 1 noname 0.0332 39 H12 2.6983 2.7580 -5.9637 H 1 noname 0.0430 40 H13 2.8504 1.0016 -5.7181 H 1 noname 0.0430 41 H14 4.0033 5.4883 -2.0172 H 1 noname 0.1456 42 H15 4.9836 3.0826 -5.0576 H 1 noname 0.0277 43 H16 5.1356 1.3262 -4.8120 H 1 noname 0.0277 44 H17 -0.6678 -1.2664 -5.4398 H 1 noname 0.0625 45 H18 -4.3053 -0.5166 -3.3908 H 1 noname 0.0650 46 H19 -3.0353 -1.7731 -5.0553 H 1 noname 0.0623 47 H20 6.2178 2.0255 -6.9306 H 1 noname 0.0231 48 H21 4.6756 2.7156 -7.4906 H 1 noname 0.0231 49 H22 4.8276 0.9593 -7.2449 H 1 noname 0.0231 50 H23 -4.3169 1.0542 -1.7908 H 1 noname 0.2182 51 H24 -0.6490 6.5120 1.1775 H 1 noname 0.0442 52 H25 1.9993 4.1279 0.5290 H 1 noname 0.0442 53 H26 2.1340 5.5412 1.6026 H 1 noname 0.0442 54 H27 0.8339 7.4965 1.1709 H 1 noname 0.0442 55 H28 0.7508 3.7639 2.6403 H 1 noname 0.0244 56 H29 -0.3532 3.8084 1.2448 H 1 noname 0.0244 57 H30 -0.2185 5.2217 2.3184 H 1 noname 0.0244 58 H31 -0.9868 8.6214 -0.0815 H 1 noname 0.0244 59 H32 -1.1215 7.2080 -1.1551 H 1 noname 0.0244 60 H33 0.3613 8.1925 -1.1617 H 1 noname 0.0244 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 7 1 5 2 19 1 6 2 50 1 7 5 9 1 8 5 12 1 9 5 17 1 10 11 6 1 11 6 41 1 12 7 24 1 13 7 25 1 14 8 9 1 15 8 10 1 16 8 13 1 17 8 28 1 18 9 14 1 19 9 29 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 12 1 24 11 32 1 25 12 33 1 26 12 34 1 27 13 15 1 28 13 35 1 29 13 36 1 30 14 16 1 31 14 37 1 32 14 38 1 33 15 16 2 34 15 19 1 35 16 20 1 36 17 18 1 37 17 39 1 38 17 40 1 39 18 23 1 40 18 42 1 41 18 43 1 42 19 21 2 43 20 22 2 44 20 44 1 45 21 22 1 46 21 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 27 1 52 24 51 1 53 24 54 1 54 25 26 1 55 25 52 1 56 25 53 1 57 26 55 1 58 26 56 1 59 26 57 1 60 27 58 1 61 27 59 1 62 27 60 1 @SUBSTRUCTURE 1 noname 1