@MOLECULE DB00932 75 78 1 SMALL USER_CHARGES @ATOM 1 S1 -1.2625 -2.0766 1.3561 S 1 noname -0.0716 2 O1 -2.5025 -1.2290 0.7805 O.2 1 noname -0.1866 3 O2 -0.6392 -1.3495 2.6497 O.2 1 noname -0.1866 4 N1 -0.0570 -2.0566 0.1331 N.3 1 noname 0.0843 5 C1 -1.8456 -3.6832 1.7865 C.2 1 noname 0.0777 6 C2 0.4823 -0.9331 -0.4065 C.2 1 noname -0.0219 7 N2 -3.1935 -3.9105 1.5911 N.2 1 noname -0.1761 8 C3 -1.0150 -4.6684 2.3895 C.2 1 noname 0.0531 9 C4 1.5258 -1.1524 -1.3522 C.2 1 noname -0.0387 10 C5 0.0606 0.4028 -0.0767 C.2 1 noname -0.0451 11 C6 -3.8444 -5.0684 1.9439 C.2 1 noname 0.0532 12 C7 -1.6640 -5.8809 2.7667 C.2 1 noname 0.0171 13 C8 2.1515 -0.0093 -1.9524 C.2 1 noname -0.0491 14 C9 0.6641 1.5482 -0.6634 C.2 1 noname -0.0575 15 C10 -3.0630 -6.0938 2.5528 C.2 1 noname 0.0475 16 C11 1.7054 1.3027 -1.5979 C.2 1 noname -0.0670 17 C12 3.1888 -0.0705 -3.0377 C.3 1 noname 0.0170 18 C13 -3.6853 -7.3518 2.9551 C.3 1 noname 0.4175 19 C14 2.5666 -0.0415 -4.3569 C.2 1 noname 0.0998 20 C15 4.4090 -1.0251 -2.8516 C.3 1 noname -0.0448 21 F1 -3.0895 -8.3905 2.2875 F 1 noname -0.1660 22 F2 -3.5295 -7.5273 4.3058 F 1 noname -0.1660 23 F3 -5.0215 -7.3188 2.6497 F 1 noname -0.1660 24 C16 2.7001 1.1827 -5.1587 C.2 1 noname 0.1143 25 C17 1.7200 -1.0213 -4.7749 C.2 1 noname 0.0126 26 C18 5.1838 -0.6234 -1.5950 C.3 1 noname -0.0645 27 O3 3.7587 1.8302 -5.3090 O.2 1 noname -0.2553 28 O4 1.4191 1.5289 -5.7511 O.3 1 noname -0.2010 29 O5 1.7074 -2.1447 -4.0819 O.3 1 noname -0.2895 30 C19 0.8192 -0.9351 -5.9313 C.3 1 noname 0.0241 31 C20 0.9072 0.4751 -6.6118 C.3 1 noname 0.0846 32 C21 -0.4724 0.8734 -7.1402 C.3 1 noname -0.0187 33 C22 1.9190 0.3317 -7.7505 C.3 1 noname -0.0230 34 C23 -1.4286 1.0808 -5.9639 C.3 1 noname -0.0251 35 C24 2.0284 1.6579 -8.5056 C.3 1 noname -0.0534 36 C25 -2.7450 1.4608 -6.4681 C.2 1 noname -0.0549 37 C26 3.0403 1.5144 -9.6442 C.3 1 noname -0.0653 38 C27 -3.7859 1.7040 -5.5796 C.2 1 noname -0.0572 39 C28 -2.9574 1.5795 -7.8367 C.2 1 noname -0.0572 40 C29 -5.0392 2.0658 -6.0596 C.2 1 noname -0.0605 41 C30 -4.2108 1.9413 -8.3167 C.2 1 noname -0.0605 42 C31 -5.2516 2.1845 -7.4281 C.2 1 noname -0.0616 43 H1 0.4043 -2.8204 -0.3401 H 1 noname 0.1506 44 H2 0.0503 -4.5046 2.5521 H 1 noname 0.0656 45 H3 1.8364 -2.1651 -1.6091 H 1 noname 0.0642 46 H4 -0.7443 0.5525 0.6428 H 1 noname 0.0639 47 H5 -4.9130 -5.1673 1.7529 H 1 noname 0.0846 48 H6 -1.0728 -6.6691 3.2328 H 1 noname 0.0630 49 H7 0.3457 2.5595 -0.4105 H 1 noname 0.0623 50 H8 2.1853 2.1625 -2.0654 H 1 noname 0.0625 51 H9 3.6821 0.9000 -2.9840 H 1 noname 0.0405 52 H10 4.0106 -2.0220 -2.6629 H 1 noname 0.0273 53 H11 5.0795 -0.8567 -3.6944 H 1 noname 0.0273 54 H12 5.5094 -1.5196 -1.0669 H 1 noname 0.0231 55 H13 6.0546 -0.0322 -1.8785 H 1 noname 0.0231 56 H14 4.5395 -0.0322 -0.9443 H 1 noname 0.0231 57 H15 1.7097 -1.9419 -3.1436 H 1 noname 0.2177 58 H16 1.1966 -1.6688 -6.6436 H 1 noname 0.0366 59 H17 -0.1849 -1.0407 -5.5206 H 1 noname 0.0366 60 H18 -0.3557 1.8424 -7.6255 H 1 noname 0.0299 61 H19 -0.8502 0.0222 -7.7065 H 1 noname 0.0299 62 H20 2.8896 0.1518 -7.2881 H 1 noname 0.0296 63 H21 1.5052 -0.3952 -8.4494 H 1 noname 0.0296 64 H22 -1.5622 0.1162 -5.4742 H 1 noname 0.0317 65 H23 -1.0677 1.9364 -5.3932 H 1 noname 0.0317 66 H24 1.0579 1.8377 -8.9679 H 1 noname 0.0265 67 H25 2.4422 2.3847 -7.8066 H 1 noname 0.0265 68 H26 3.2165 0.4572 -9.8426 H 1 noname 0.0230 69 H27 2.6473 1.9919 -10.5418 H 1 noname 0.0230 70 H28 3.9778 1.9919 -9.3595 H 1 noname 0.0230 71 H29 -3.6194 1.6110 -4.5064 H 1 noname 0.0625 72 H30 -2.1412 1.3887 -8.5334 H 1 noname 0.0625 73 H31 -5.8555 2.2566 -5.3628 H 1 noname 0.0622 74 H32 -4.3773 2.0343 -9.3898 H 1 noname 0.0622 75 H33 -6.2345 2.4682 -7.8045 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 16 1 19 15 18 1 20 17 19 1 21 17 20 1 22 18 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 19 25 2 27 20 26 1 28 24 27 2 29 24 28 1 30 25 29 1 31 25 30 1 32 28 31 1 33 30 31 1 34 31 32 1 35 31 33 1 36 32 34 1 37 33 35 1 38 34 36 1 39 35 37 1 40 36 38 2 41 36 39 1 42 38 40 1 43 39 41 2 44 40 42 2 45 41 42 1 46 4 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 12 48 1 52 14 49 1 53 16 50 1 54 17 51 1 55 20 52 1 56 20 53 1 57 26 54 1 58 26 55 1 59 26 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 35 66 1 70 35 67 1 71 37 68 1 72 37 69 1 73 37 70 1 74 38 71 1 75 39 72 1 76 40 73 1 77 41 74 1 78 42 75 1 @SUBSTRUCTURE 1 noname 1