@MOLECULE DB06636 86 90 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3269 1.1566 -0.4788 S.3 1 noname -0.2023 2 C1 -1.4642 2.8910 -0.7475 C.2 1 noname 0.0746 3 C2 -2.8018 0.6503 -1.2868 C.2 1 noname 0.0386 4 N1 -2.6424 3.0035 -1.4000 N.2 1 noname -0.2121 5 C3 -0.4876 3.9630 -0.4672 C.3 1 noname 0.0909 6 C4 -3.3870 1.8792 -1.6996 C.2 1 noname 0.0470 7 C5 0.8677 3.7649 -1.2574 C.3 1 noname 0.1193 8 C6 -0.4259 4.2181 1.0630 C.3 1 noname -0.0529 9 C7 -4.6649 1.9823 -2.3772 C.2 1 noname -0.0181 10 O1 1.7483 4.8492 -0.9614 O.3 1 noname -0.3825 11 C8 0.5659 3.8314 -2.7520 C.2 1 noname 0.0287 12 C9 1.6515 2.5512 -0.6408 C.3 1 noname 0.0168 13 C10 -5.4688 0.8140 -2.6634 C.2 1 noname -0.0187 14 C11 -5.1446 3.2896 -2.7526 C.2 1 noname -0.0187 15 C12 0.1833 5.0723 -3.3824 C.2 1 noname 0.0336 16 C13 0.6201 2.6898 -3.6058 C.2 1 noname 0.0225 17 N2 2.8156 1.9536 -1.1792 N.3 1 noname 0.0705 18 C14 -6.7303 0.9402 -3.3007 C.2 1 noname -0.0087 19 C15 -6.4062 3.4391 -3.3922 C.2 1 noname -0.0087 20 F1 0.0239 6.1600 -2.6852 F 1 noname -0.1634 21 C16 -0.0602 5.2370 -4.7739 C.2 1 noname 0.0121 22 C17 0.3980 2.8354 -4.9945 C.2 1 noname 0.0233 23 N3 4.0122 2.0527 -0.6846 N.2 1 noname -0.1868 24 C18 2.8022 1.0187 -2.1387 C.2 1 noname 0.1579 25 C19 -7.1674 2.2553 -3.6455 C.2 1 noname 0.0043 26 C20 0.0664 4.0830 -5.5802 C.2 1 noname 0.0094 27 F2 0.5257 1.7848 -5.7472 F 1 noname -0.1662 28 C21 4.7908 1.1619 -1.3434 C.2 1 noname 0.2315 29 N4 4.0440 0.5392 -2.2754 N.2 1 noname 0.0196 30 C22 -8.3181 2.3752 -4.2186 C.1 1 noname 0.0612 31 C23 4.5430 -0.3878 -3.2640 C.3 1 noname 0.1546 32 N5 -9.3505 2.4803 -4.7319 N.1 1 noname -0.1840 33 O2 4.4308 0.1346 -4.5951 O.3 1 noname -0.1487 34 C24 3.9654 -1.8100 -3.2073 C.3 1 noname 0.0140 35 C25 5.0423 1.3061 -5.0296 C.2 1 noname 0.1516 36 O3 5.5448 2.0099 -4.1279 O.2 1 noname -0.2259 37 N6 5.1040 1.7680 -6.3372 N.3 1 noname -0.0758 38 C26 6.1424 2.5967 -6.8441 C.2 1 noname 0.0511 39 C27 3.9963 1.3143 -7.1461 C.3 1 noname 0.0032 40 N7 5.9400 3.1467 -8.0906 N.2 1 noname -0.2242 41 C28 7.4382 2.9216 -6.2550 C.2 1 noname 0.0190 42 C29 6.7864 3.9916 -8.7671 C.2 1 noname 0.0049 43 C30 8.3058 3.8445 -6.8989 C.2 1 noname -0.0213 44 C31 8.1039 2.3867 -5.0636 C.3 1 noname 0.0846 45 C32 7.9889 4.3891 -8.1568 C.2 1 noname -0.0238 46 O4 8.1202 0.9748 -5.1353 O.3 1 noname -0.1996 47 C33 8.6854 0.2550 -4.1428 C.2 1 noname 0.1486 48 O5 8.6997 -0.9933 -4.2062 O.2 1 noname -0.2487 49 C34 9.2799 0.9346 -2.9955 C.3 1 noname 0.0823 50 N8 8.6003 0.5110 -1.7723 N.3 1 noname -0.3110 51 C35 9.1957 1.1916 -0.6235 C.3 1 noname -0.0159 52 H1 -3.2893 -0.3002 -1.5033 H 1 noname 0.0763 53 H2 -0.8882 4.8863 -0.8856 H 1 noname 0.0408 54 H3 -0.4047 3.2641 1.5898 H 1 noname 0.0238 55 H4 0.4744 4.7846 1.3009 H 1 noname 0.0238 56 H5 -1.3041 4.7846 1.3726 H 1 noname 0.0238 57 H6 1.8273 4.9466 -0.0096 H 1 noname 0.2114 58 H7 2.0358 2.9030 0.3167 H 1 noname 0.0526 59 H8 0.9631 1.7067 -0.6746 H 1 noname 0.0526 60 H9 -5.1167 -0.1815 -2.3932 H 1 noname 0.0630 61 H10 -4.5452 4.1772 -2.5501 H 1 noname 0.0630 62 H11 0.8319 1.7024 -3.1954 H 1 noname 0.0658 63 H12 -7.3392 0.0623 -3.5169 H 1 noname 0.0636 64 H13 -6.7758 4.4239 -3.6777 H 1 noname 0.0636 65 H14 -0.3310 6.2021 -5.2021 H 1 noname 0.0654 66 H15 1.9298 0.7022 -2.7106 H 1 noname 0.1475 67 H16 -0.0922 4.1553 -6.6562 H 1 noname 0.0654 68 H17 5.8480 0.9762 -1.1540 H 1 noname 0.1522 69 H18 5.6025 -0.4120 -3.0092 H 1 noname 0.1304 70 H19 3.8431 -2.1113 -2.1670 H 1 noname 0.0321 71 H20 2.9971 -1.8291 -3.7074 H 1 noname 0.0321 72 H21 4.6463 -2.4988 -3.7074 H 1 noname 0.0321 73 H22 3.1853 0.9822 -6.4980 H 1 noname 0.0404 74 H23 3.6467 2.1329 -7.7752 H 1 noname 0.0404 75 H24 4.3213 0.4857 -7.7752 H 1 noname 0.0404 76 H25 6.5108 4.3378 -9.7632 H 1 noname 0.0839 77 H26 9.2368 4.1418 -6.4163 H 1 noname 0.0628 78 H27 9.1456 2.7054 -5.1003 H 1 noname 0.0625 79 H28 7.4863 2.6408 -4.2022 H 1 noname 0.0625 80 H29 8.6564 5.0992 -8.6450 H 1 noname 0.0638 81 H30 10.3094 0.5842 -2.9215 H 1 noname 0.0536 82 H31 9.0736 1.9978 -3.1186 H 1 noname 0.0536 83 H32 7.8376 -0.1495 -1.7278 H 1 noname 0.1224 84 H33 9.5637 0.4512 0.0868 H 1 noname 0.0391 85 H34 10.0238 1.8155 -0.9598 H 1 noname 0.0391 86 H35 8.4434 1.8155 -0.1408 H 1 noname 0.0391 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 7 5 1 8 5 8 1 9 6 9 1 10 7 10 1 11 7 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 11 15 2 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 1 21 15 21 1 22 16 22 2 23 17 23 1 24 17 24 1 25 18 25 2 26 19 25 1 27 21 26 2 28 22 27 1 29 22 26 1 30 23 28 2 31 24 29 2 32 25 30 1 33 28 29 1 34 29 31 1 35 30 32 3 36 31 33 1 37 31 34 1 38 33 35 1 39 35 36 2 40 35 37 1 41 37 38 1 42 37 39 1 43 38 40 2 44 38 41 1 45 40 42 1 46 41 43 2 47 41 44 1 48 42 45 2 49 43 45 1 50 44 46 1 51 46 47 1 52 47 48 2 53 47 49 1 54 49 50 1 55 50 51 1 56 3 52 1 57 5 53 1 58 8 54 1 59 8 55 1 60 8 56 1 61 10 57 1 62 12 58 1 63 12 59 1 64 13 60 1 65 14 61 1 66 16 62 1 67 18 63 1 68 19 64 1 69 21 65 1 70 24 66 1 71 26 67 1 72 28 68 1 73 31 69 1 74 34 70 1 75 34 71 1 76 34 72 1 77 39 73 1 78 39 74 1 79 39 75 1 80 42 76 1 81 43 77 1 82 44 78 1 83 44 79 1 84 45 80 1 85 49 81 1 86 49 82 1 87 50 83 1 88 51 84 1 89 51 85 1 90 51 86 1 @SUBSTRUCTURE 1 noname 1