@MOLECULE 91667753 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3688 1.1801 1.2507 O.3 1 noname -0.3864 2 O2 -2.0284 -1.5629 -3.0345 O.3 1 noname -0.3926 3 O3 -5.7027 1.1460 -0.1131 O.3 1 noname -0.3876 4 O4 -7.2928 1.4769 2.1865 O.3 1 noname -0.3934 5 O5 3.6991 2.2549 -0.7854 O.2 1 noname -0.3034 6 C1 -3.3526 -0.9778 0.0050 C.3 1 noname 0.0045 7 C2 -2.0227 -1.3109 0.7875 C.3 1 noname -0.0297 8 C3 -0.8480 -1.8873 -0.0888 C.3 1 noname -0.0309 9 C4 -0.5736 -0.7315 -1.1598 C.3 1 noname 0.0006 10 C5 -4.0218 -0.0896 1.1393 C.3 1 noname 0.0986 11 C6 -3.1039 -0.1963 -1.3212 C.3 1 noname -0.0181 12 C7 -2.5445 -1.8515 2.1478 C.3 1 noname -0.0467 13 C8 -1.8074 -0.5062 -2.1071 C.3 1 noname 0.0590 14 C9 -3.7587 -0.9045 2.4444 C.3 1 noname -0.0206 15 C10 0.8761 -0.6951 -1.8010 C.3 1 noname 0.0130 16 C11 0.3830 -2.2631 0.7850 C.3 1 noname -0.0434 17 C12 -4.1608 -2.2250 -0.5110 C.3 1 noname -0.0564 18 C13 1.7733 -2.0831 0.1393 C.3 1 noname -0.0215 19 C14 -5.5203 0.3245 1.0307 C.3 1 noname 0.1063 20 C15 1.8587 -0.8640 -0.6787 C.2 1 noname -0.0275 21 C16 1.1141 -1.7405 -2.8987 C.3 1 noname -0.0519 22 C17 1.0824 0.5417 -2.5587 C.2 1 noname -0.0395 23 C18 2.7324 -2.3210 1.3193 C.3 1 noname -0.0587 24 C19 -5.9274 1.0996 2.2854 C.3 1 noname 0.0720 25 C20 2.7667 0.1108 -0.3887 C.2 1 noname 0.0223 26 C21 1.9915 1.4940 -2.2461 C.2 1 noname 0.0163 27 C22 2.8878 1.3619 -1.1122 C.2 1 noname 0.0642 28 H1 -1.5314 -0.3964 1.1473 H 1 noname 0.0312 29 H2 -1.1440 -2.8177 -0.5802 H 1 noname 0.0310 30 H3 -0.5220 0.2198 -0.6078 H 1 noname 0.0344 31 H4 -3.9647 -0.3141 -1.9793 H 1 noname 0.0300 32 H5 -3.0016 0.8450 -1.0155 H 1 noname 0.0300 33 H6 -2.9032 -2.8728 2.0193 H 1 noname 0.0271 34 H7 -1.7898 -1.8487 2.9342 H 1 noname 0.0271 35 H8 -1.6458 0.4038 -2.6832 H 1 noname 0.0603 36 H9 -4.6375 -1.5039 2.6819 H 1 noname 0.0297 37 H10 -3.5465 -0.2038 3.2520 H 1 noname 0.0297 38 H11 0.2773 -3.2883 1.1399 H 1 noname 0.0275 39 H12 0.3639 -1.5639 1.6210 H 1 noname 0.0275 40 H13 -5.0554 -1.8872 -1.0342 H 1 noname 0.0237 41 H14 -4.4486 -2.8474 0.3363 H 1 noname 0.0237 42 H15 -3.5383 -2.8047 -1.1927 H 1 noname 0.0237 43 H16 1.9428 -2.9435 -0.5009 H 1 noname 0.0346 44 H17 -6.1383 -0.5686 0.9388 H 1 noname 0.0655 45 H18 2.1306 -1.6424 -3.2797 H 1 noname 0.0242 46 H19 0.4047 -1.5824 -3.7110 H 1 noname 0.0242 47 H20 0.9760 -2.7395 -2.4851 H 1 noname 0.0242 48 H21 0.5160 0.6915 -3.3567 H 1 noname 0.0586 49 H22 -3.7990 1.7080 1.9554 H 1 noname 0.2109 50 H23 -2.8095 -1.3535 -3.5882 H 1 noname 0.2104 51 H24 3.7621 -2.2179 0.9771 H 1 noname 0.0236 52 H25 2.5345 -1.5883 2.1017 H 1 noname 0.0236 53 H26 2.5797 -3.3251 1.7148 H 1 noname 0.0236 54 H27 -5.7874 0.4691 3.1634 H 1 noname 0.0591 55 H28 -5.3094 1.9928 2.3773 H 1 noname 0.0591 56 H29 3.3859 -0.0462 0.3677 H 1 noname 0.0663 57 H30 2.0470 2.3066 -2.8087 H 1 noname 0.0660 58 H31 -6.6450 1.4064 -0.1814 H 1 noname 0.2106 59 H32 -7.5536 1.9734 2.9902 H 1 noname 0.2101 @BOND 1 10 1 1 2 1 49 1 3 13 2 1 4 2 50 1 5 19 3 1 6 3 58 1 7 4 24 1 8 4 59 1 9 5 27 2 10 6 7 1 11 6 10 1 12 6 11 1 13 6 17 1 14 7 8 1 15 7 12 1 16 7 28 1 17 8 9 1 18 8 16 1 19 8 29 1 20 9 13 1 21 9 15 1 22 9 30 1 23 10 14 1 24 10 19 1 25 11 13 1 26 11 31 1 27 11 32 1 28 12 14 1 29 12 33 1 30 12 34 1 31 13 35 1 32 14 36 1 33 14 37 1 34 15 20 1 35 15 21 1 36 15 22 1 37 16 18 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 17 42 1 43 18 20 1 44 18 23 1 45 18 43 1 46 19 24 1 47 19 44 1 48 20 25 2 49 21 45 1 50 21 46 1 51 21 47 1 52 22 26 2 53 22 48 1 54 23 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 27 1 60 25 56 1 61 26 27 1 62 26 57 1 @SUBSTRUCTURE 1 noname 1