@MOLECULE 71587627 61 63 1 SMALL USER_CHARGES @ATOM 1 S1 1.9073 -0.2254 -2.7920 S.3 1 noname -0.1418 2 S2 0.2519 -0.2748 -0.5561 S.3 1 noname -0.1418 3 O1 6.4192 -1.4787 -0.5128 O.2 1 noname -0.2884 4 O2 3.9461 -4.1125 -2.7627 O.3 1 noname -0.2138 5 O3 4.9989 -2.1270 -2.9104 O.2 1 noname -0.2493 6 O4 7.4781 1.3245 2.5991 O.3 1 noname -0.2024 7 O5 6.2557 2.2971 0.9767 O.2 1 noname -0.2478 8 N1 4.2072 -1.1315 -0.6517 N.3 1 noname -0.0538 9 N2 7.1836 0.9416 -1.0248 N.3 1 noname -0.2949 10 C1 1.8777 -0.9202 -1.1055 C.3 1 noname 0.0764 11 C2 2.1850 -2.4192 -1.0393 C.3 1 noname -0.0021 12 C3 3.7264 -2.4829 -0.9679 C.3 1 noname 0.1050 13 C4 3.0176 -0.3617 -0.2529 C.3 1 noname 0.0308 14 C5 5.4707 -0.6897 -0.7135 C.2 1 noname 0.0548 15 C6 0.1837 1.4087 -1.3012 C.3 1 noname 0.0039 16 C7 0.9719 1.3491 -2.6299 C.3 1 noname 0.0039 17 C8 4.2569 -2.8973 -2.2635 C.2 1 noname 0.1442 18 C9 5.7395 0.7132 -1.0152 C.3 1 noname 0.0794 19 C10 5.1592 1.0600 -2.3877 C.3 1 noname -0.0412 20 C11 7.7381 0.6103 0.2867 C.3 1 noname 0.0948 21 C12 9.2493 0.8493 0.2766 C.3 1 noname -0.0240 22 C13 9.8984 -0.0352 -0.7898 C.3 1 noname -0.0259 23 C14 7.1187 1.4543 1.3043 C.2 1 noname 0.1489 24 C15 11.3405 0.1928 -0.7994 C.2 1 noname -0.0549 25 C16 12.1482 -0.5032 -1.6912 C.2 1 noname -0.0572 26 C17 11.9056 1.1060 0.0831 C.2 1 noname -0.0572 27 C18 6.5404 1.6056 3.6278 C.3 1 noname 0.0536 28 C19 13.5211 -0.2861 -1.7003 C.2 1 noname -0.0605 29 C20 13.2785 1.3231 0.0739 C.2 1 noname -0.0605 30 C21 14.0863 0.6271 -0.8178 C.2 1 noname -0.0616 31 C22 6.3260 0.3524 4.4788 C.3 1 noname -0.0409 32 H1 1.8435 -2.9009 -1.9556 H 1 noname 0.0311 33 H2 1.7623 -2.8359 -0.1251 H 1 noname 0.0311 34 H3 4.0708 -3.2186 -0.2412 H 1 noname 0.0581 35 H4 3.1687 0.6908 -0.4929 H 1 noname 0.0459 36 H5 2.7786 -0.5801 0.7879 H 1 noname 0.0459 37 H6 1.6640 2.1897 -2.6798 H 1 noname 0.0389 38 H7 0.2904 1.4046 -3.4788 H 1 noname 0.0389 39 H8 0.6586 2.1231 -0.6287 H 1 noname 0.0389 40 H9 -0.8410 1.7502 -1.4479 H 1 noname 0.0389 41 H10 5.2771 1.3434 -0.2554 H 1 noname 0.0559 42 H11 7.3718 1.9237 -1.2360 H 1 noname 0.1237 43 H12 4.0826 0.8897 -2.3805 H 1 noname 0.0251 44 H13 5.3599 2.1074 -2.6130 H 1 noname 0.0251 45 H14 5.6216 0.4299 -3.1475 H 1 noname 0.0251 46 H15 7.5374 -0.4371 0.5120 H 1 noname 0.0574 47 H16 9.4500 1.8967 0.0513 H 1 noname 0.0291 48 H17 9.6628 0.6022 1.2544 H 1 noname 0.0291 49 H18 3.8994 -4.2466 -3.7324 H 1 noname 0.2213 50 H19 9.4850 0.2118 -1.7676 H 1 noname 0.0316 51 H20 9.6977 -1.0826 -0.5646 H 1 noname 0.0316 52 H21 11.7335 -1.1733 -2.3388 H 1 noname 0.0625 53 H22 11.3129 1.6167 0.7375 H 1 noname 0.0625 54 H23 5.5929 1.9091 3.1827 H 1 noname 0.0570 55 H24 6.9211 2.4108 4.2563 H 1 noname 0.0570 56 H25 14.1139 -0.7968 -2.3547 H 1 noname 0.0622 57 H26 13.6932 1.9932 0.7216 H 1 noname 0.0622 58 H27 15.0937 0.7864 -0.8245 H 1 noname 0.0622 59 H28 5.6062 0.5681 5.2685 H 1 noname 0.0254 60 H29 5.9454 -0.4528 3.8504 H 1 noname 0.0254 61 H30 7.2736 0.0489 4.9239 H 1 noname 0.0254 @BOND 1 1 10 1 2 1 16 1 3 2 10 1 4 2 15 1 5 3 14 2 6 4 17 1 7 4 49 1 8 5 17 2 9 6 23 1 10 6 27 1 11 7 23 2 12 8 12 1 13 8 13 1 14 8 14 1 15 18 9 1 16 20 9 1 17 9 42 1 18 10 11 1 19 10 13 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 17 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 18 1 28 15 16 1 29 15 39 1 30 15 40 1 31 16 37 1 32 16 38 1 33 18 19 1 34 18 41 1 35 19 43 1 36 19 44 1 37 19 45 1 38 20 21 1 39 20 23 1 40 20 46 1 41 21 22 1 42 21 47 1 43 21 48 1 44 22 24 1 45 22 50 1 46 22 51 1 47 24 25 2 48 24 26 1 49 25 28 1 50 25 52 1 51 26 29 2 52 26 53 1 53 27 31 1 54 27 54 1 55 27 55 1 56 28 30 2 57 28 56 1 58 29 30 1 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @SUBSTRUCTURE 1 noname 1