@MOLECULE 116108 76 79 1 SMALL USER_CHARGES @ATOM 1 S1 1.3049 -0.4891 4.6810 S 1 noname 0.0427 2 O1 2.6559 -1.1850 5.1486 O.2 1 noname -0.1930 3 O2 0.1154 -0.9492 5.6304 O.2 1 noname -0.1930 4 C1 1.4883 1.2992 4.7725 C.3 1 noname 0.0581 5 C2 0.9388 -0.9686 2.9851 C.3 1 noname 0.0459 6 C3 0.5059 1.9628 3.8054 C.3 1 noname -0.0240 7 C4 0.6617 3.4829 3.8833 C.3 1 noname -0.0005 8 N1 -0.2770 4.1170 2.9591 N.3 1 noname -0.3006 9 C5 -1.6746 3.7397 3.3316 C.3 1 noname 0.0116 10 C6 0.0199 5.5785 2.8726 C.3 1 noname 0.0116 11 C7 -2.7162 4.4778 2.4277 C.3 1 noname 0.0189 12 C8 -1.0391 6.3259 1.9996 C.3 1 noname 0.0189 13 N2 -2.4553 5.9495 2.3485 N.3 1 noname -0.0633 14 C9 -3.2522 6.6953 3.3783 C.2 1 noname 0.0324 15 O3 -4.2537 6.1394 3.8787 O.2 1 noname -0.2913 16 C10 -2.9011 8.0644 3.8268 C.2 1 noname 0.0465 17 C11 -3.8183 9.1316 3.5723 C.2 1 noname 0.0676 18 C12 -1.6721 8.2476 4.5338 C.2 1 noname 0.0037 19 F1 -4.9566 8.9102 2.9826 F 1 noname -0.1568 20 C13 -3.4486 10.4444 3.9836 C.2 1 noname 0.0321 21 C14 -1.3164 9.5637 4.9274 C.2 1 noname -0.0216 22 C15 -2.1943 10.6859 4.6384 C.2 1 noname -0.0001 23 C16 -1.7813 12.0349 4.9950 C.2 1 noname 0.0476 24 N3 -0.4252 12.1844 5.1837 N.2 1 noname -0.2222 25 C17 -2.6282 13.1931 5.1598 C.2 1 noname 0.0406 26 C18 0.1842 13.3476 5.5464 C.2 1 noname 0.0454 27 C19 -3.9416 13.3018 5.0058 C.1 1 noname -0.0101 28 C20 -1.9794 14.3803 5.5433 C.2 1 noname 0.0370 29 N4 -0.6294 14.4264 5.7246 N.2 1 noname -0.2309 30 C21 -5.1325 13.4435 4.8705 C.1 1 noname -0.0267 31 C22 -2.7695 15.5902 5.7519 C.3 1 noname 0.0467 32 C23 -6.4462 13.5804 4.7214 C.2 1 noname -0.0248 33 C24 -2.2943 16.6816 4.7907 C.3 1 noname -0.0597 34 C25 -7.2757 12.4228 4.5931 C.2 1 noname 0.0133 35 C26 -7.0618 14.8771 4.6848 C.2 1 noname -0.0238 36 N5 -8.6336 12.6212 4.4402 N.2 1 noname -0.2615 37 C27 -8.4673 15.0575 4.5258 C.2 1 noname -0.0298 38 C28 -9.2348 13.8660 4.4039 C.2 1 noname 0.0187 39 N6 -10.5633 13.9513 4.2514 N.3 1 noname -0.1109 40 C29 -11.2026 13.2871 5.3183 C.3 1 noname -0.0014 41 C30 -12.7195 13.3846 5.1441 C.3 1 noname -0.0522 42 H1 1.1657 1.6477 5.7537 H 1 noname 0.0463 43 H2 2.4675 1.5842 4.3878 H 1 noname 0.0463 44 H3 0.9227 -2.0559 2.9104 H 1 noname 0.0426 45 H4 -0.0339 -0.5701 2.6968 H 1 noname 0.0426 46 H5 1.7059 -0.5701 2.3211 H 1 noname 0.0426 47 H6 0.8056 1.6669 2.8001 H 1 noname 0.0292 48 H7 -0.4962 1.7304 4.1660 H 1 noname 0.0292 49 H8 0.3560 3.7940 4.8822 H 1 noname 0.0431 50 H9 1.6578 3.7305 3.5163 H 1 noname 0.0431 51 H10 -1.7579 2.6743 3.1170 H 1 noname 0.0444 52 H11 -1.8151 4.1032 4.3496 H 1 noname 0.0444 53 H12 -0.0773 5.9569 3.8902 H 1 noname 0.0444 54 H13 0.9750 5.6521 2.3527 H 1 noname 0.0444 55 H14 -2.5780 4.1049 1.4128 H 1 noname 0.0449 56 H15 -3.6860 4.3822 2.9160 H 1 noname 0.0449 57 H16 -0.9540 7.3853 2.2414 H 1 noname 0.0449 58 H17 -0.8950 5.9878 0.9734 H 1 noname 0.0449 59 H18 -1.0220 7.4043 4.7670 H 1 noname 0.0631 60 H19 -4.1323 11.2722 3.7955 H 1 noname 0.0660 61 H20 -0.3717 9.7123 5.4503 H 1 noname 0.0629 62 H21 1.2632 13.4115 5.6862 H 1 noname 0.1061 63 H22 -3.7920 15.3317 5.4769 H 1 noname 0.0329 64 H23 -2.5453 15.9236 6.7652 H 1 noname 0.0329 65 H24 -1.9237 17.5327 5.3619 H 1 noname 0.0234 66 H25 -1.4943 16.2895 4.1626 H 1 noname 0.0234 67 H26 -3.1263 17.0001 4.1626 H 1 noname 0.0234 68 H27 -6.8800 11.4074 4.6116 H 1 noname 0.0853 69 H28 -6.4347 15.7633 4.7819 H 1 noname 0.0637 70 H29 -8.9268 16.0456 4.4990 H 1 noname 0.0656 71 H30 -11.0016 14.4278 3.4761 H 1 noname 0.1296 72 H31 -10.9158 12.2402 5.2196 H 1 noname 0.0429 73 H32 -10.9267 13.8458 6.2126 H 1 noname 0.0429 74 H33 -13.1965 13.4152 6.1237 H 1 noname 0.0243 75 H34 -12.9643 14.2921 4.5922 H 1 noname 0.0243 76 H35 -13.0784 12.5158 4.5922 H 1 noname 0.0243 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 20 22 2 23 21 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 1 29 25 28 2 30 26 29 2 31 27 30 3 32 28 31 1 33 28 29 1 34 30 32 1 35 31 33 1 36 32 34 2 37 32 35 1 38 34 36 1 39 35 37 2 40 36 38 2 41 37 38 1 42 38 39 1 43 39 40 1 44 40 41 1 45 4 42 1 46 4 43 1 47 5 44 1 48 5 45 1 49 5 46 1 50 6 47 1 51 6 48 1 52 7 49 1 53 7 50 1 54 9 51 1 55 9 52 1 56 10 53 1 57 10 54 1 58 11 55 1 59 11 56 1 60 12 57 1 61 12 58 1 62 18 59 1 63 20 60 1 64 21 61 1 65 26 62 1 66 31 63 1 67 31 64 1 68 33 65 1 69 33 66 1 70 33 67 1 71 34 68 1 72 35 69 1 73 37 70 1 74 39 71 1 75 40 72 1 76 40 73 1 77 41 74 1 78 41 75 1 79 41 76 1 @SUBSTRUCTURE 1 noname 1