@MOLECULE 91810591 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 2.4705 -0.2540 1.3174 S.3 1 noname -0.1031 2 O1 -0.3790 -3.3170 1.8696 O.3 1 noname -0.3822 3 O2 -1.9449 -1.2077 1.7395 O.2 1 noname -0.2633 4 O3 4.6895 -5.2783 4.8673 O.3 1 noname -0.2861 5 N1 -0.3416 0.3167 1.9703 N.3 1 noname -0.1198 6 N2 -2.6661 3.0167 0.9690 N.3 1 noname -0.3080 7 C1 1.7601 -1.9457 1.3433 C.3 1 noname 0.0690 8 C2 0.1667 -2.1017 1.3022 C.3 1 noname 0.1440 9 C3 -0.8515 1.3927 1.1675 C.3 1 noname 0.0237 10 C4 -0.7145 -0.9735 1.7195 C.2 1 noname 0.1497 11 C5 0.5257 0.5975 2.9886 C.2 1 noname -0.0001 12 C6 1.9129 0.4256 2.8288 C.2 1 noname -0.0029 13 C7 2.5513 -2.7513 2.3363 C.2 1 noname -0.0598 14 C8 -2.1471 1.9212 1.7863 C.3 1 noname 0.0113 15 C9 0.0427 1.0259 4.2570 C.2 1 noname -0.0287 16 C10 2.7778 0.7456 3.9131 C.2 1 noname -0.0325 17 C11 3.9412 -2.9842 2.0761 C.2 1 noname -0.0435 18 C12 1.9477 -3.3111 3.5075 C.2 1 noname -0.0435 19 C13 0.8973 1.2885 5.3591 C.2 1 noname -0.0536 20 C14 2.2845 1.1528 5.1747 C.2 1 noname -0.0553 21 C15 -3.9042 3.5217 1.5604 C.3 1 noname -0.0136 22 C16 -1.6784 4.0931 0.9128 C.3 1 noname -0.0136 23 C17 4.6836 -3.8496 2.9145 C.2 1 noname -0.0301 24 C18 2.6804 -4.2107 4.3103 C.2 1 noname -0.0301 25 C19 4.0293 -4.4652 4.0156 C.2 1 noname -0.0016 26 H1 2.0614 -2.2849 0.3484 H 1 noname 0.0502 27 H2 -0.1034 -2.2549 0.2621 H 1 noname 0.0714 28 H3 -1.0518 1.0304 0.1592 H 1 noname 0.0453 29 H4 -0.1151 2.1953 1.1255 H 1 noname 0.0453 30 H5 -2.8835 1.1187 1.8283 H 1 noname 0.0443 31 H6 -1.9467 2.2835 2.7946 H 1 noname 0.0443 32 H7 -0.9568 1.1568 4.3943 H 1 noname 0.0639 33 H8 3.7829 0.6831 3.7978 H 1 noname 0.0634 34 H9 4.4164 -2.5593 1.2764 H 1 noname 0.0626 35 H10 0.9840 -3.0865 3.8028 H 1 noname 0.0626 36 H11 -0.0219 -4.0917 1.3872 H 1 noname 0.2112 37 H12 0.5148 1.5687 6.2623 H 1 noname 0.0623 38 H13 2.9280 1.3459 5.9422 H 1 noname 0.0623 39 H14 -4.2911 4.3384 0.9510 H 1 noname 0.0394 40 H15 -2.0654 4.9098 0.3034 H 1 noname 0.0394 41 H16 -1.4781 4.4554 1.9211 H 1 noname 0.0394 42 H17 -0.7554 3.7166 0.4719 H 1 noname 0.0394 43 H18 -4.6406 2.7191 1.6023 H 1 noname 0.0394 44 H19 -3.7038 3.8840 2.5687 H 1 noname 0.0394 45 H20 5.6710 -4.0283 2.7316 H 1 noname 0.0650 46 H21 2.2323 -4.6739 5.1009 H 1 noname 0.0650 47 H22 5.6274 -5.3478 4.5917 H 1 noname 0.2181 @BOND 1 1 7 1 2 1 12 1 3 8 2 1 4 2 36 1 5 3 10 2 6 4 25 1 7 4 47 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 14 1 12 6 21 1 13 6 22 1 14 7 8 1 15 7 13 1 16 7 26 1 17 8 10 1 18 8 27 1 19 9 14 1 20 9 28 1 21 9 29 1 22 11 12 1 23 11 15 2 24 12 16 2 25 13 17 2 26 13 18 1 27 14 30 1 28 14 31 1 29 15 19 1 30 15 32 1 31 16 20 1 32 16 33 1 33 17 23 1 34 17 34 1 35 18 24 2 36 18 35 1 37 19 20 2 38 19 37 1 39 20 38 1 40 21 39 1 41 21 43 1 42 21 44 1 43 22 40 1 44 22 41 1 45 22 42 1 46 23 25 2 47 23 45 1 48 24 25 1 49 24 46 1 @SUBSTRUCTURE 1 noname 1