@MOLECULE 21043 84 87 1 SMALL USER_CHARGES @ATOM 1 O1 1.2079 2.0899 -1.4103 O.2 1 noname -0.2567 2 C1 2.3650 2.5441 -1.2369 C.2 1 noname 0.1066 3 O2 3.3111 1.6615 -0.9056 O.3 1 noname -0.2022 4 C2 2.7098 3.8948 -1.2595 C.2 1 noname 0.0668 5 C3 4.5758 1.7291 -1.5487 C.3 1 noname 0.1011 6 C4 1.7901 4.6178 -0.5814 C.2 1 noname -0.0806 7 C5 4.0190 4.2264 -1.8882 C.3 1 noname 0.0695 8 C6 5.1875 3.2026 -1.5498 C.3 1 noname 0.0354 9 C7 5.3234 0.4472 -1.1411 C.3 1 noname 0.0741 10 N1 1.4916 5.8668 -0.1933 N.3 1 noname -0.1531 11 C8 4.6269 5.5750 -1.7654 C.2 1 noname 0.1807 12 C9 6.0232 3.6888 -0.3536 C.2 1 noname 0.0030 13 C10 5.9656 3.1392 -2.8980 C.3 1 noname -0.0521 14 O3 4.7450 -0.6720 -1.8016 O.3 1 noname -0.3818 15 C11 2.0902 7.0742 -0.6570 C.3 1 noname 0.0037 16 C12 0.5123 5.9194 0.8362 C.3 1 noname -0.0003 17 O4 4.9496 6.2364 -2.7827 O.2 1 noname -0.2689 18 C13 5.1860 5.9395 -0.5630 C.2 1 noname 0.1418 19 C14 5.8970 4.9588 0.1734 C.2 1 noname 0.0646 20 C15 7.1139 2.8753 0.2285 C.3 1 noname 0.0903 21 C16 5.4363 -1.8536 -1.4241 C.3 1 noname 0.0357 22 C17 2.0335 7.5825 -2.0960 C.3 1 noname -0.0272 23 C18 1.0240 5.1662 2.0658 C.3 1 noname -0.0521 24 O5 5.1596 7.1572 -0.2566 O.2 1 noname -0.2743 25 C19 6.5052 5.4122 1.4653 C.3 1 noname -0.0041 26 O6 7.7150 1.7507 -0.4259 O.3 1 noname -0.2023 27 C20 7.1959 2.8855 1.7710 C.3 1 noname -0.0136 28 C21 1.9145 6.6350 -3.2911 C.3 1 noname -0.0012 29 C22 7.3590 4.3563 2.2560 C.3 1 noname 0.0033 30 C23 5.4440 5.9625 2.4564 C.3 1 noname -0.0431 31 C24 8.6056 1.7168 -1.4647 C.2 1 noname 0.1405 32 N2 1.8836 7.4130 -4.5286 N.3 1 noname -0.3092 33 C25 6.7929 4.3783 3.7028 C.3 1 noname 0.0602 34 C26 8.8487 4.7841 2.1220 C.3 1 noname -0.0565 35 C27 5.8756 5.5899 3.8652 C.3 1 noname -0.0258 36 O7 8.9303 0.5763 -1.8563 O.2 1 noname -0.2548 37 C28 9.2115 2.8709 -2.1560 C.3 1 noname 0.0221 38 C29 1.7699 6.5074 -5.6707 C.3 1 noname -0.0136 39 C30 3.1152 8.1921 -4.6452 C.3 1 noname -0.0136 40 O8 7.7419 4.3982 4.7637 O.3 1 noname -0.3924 41 H1 4.4788 1.6015 -2.6268 H 1 noname 0.0643 42 H2 1.0064 3.9544 -0.2155 H 1 noname 0.0756 43 H3 3.5895 4.2325 -2.8899 H 1 noname 0.0450 44 H4 6.3421 0.5135 -1.5231 H 1 noname 0.0594 45 H5 5.1497 0.2774 -0.0786 H 1 noname 0.0594 46 H6 6.1261 2.0975 -3.1761 H 1 noname 0.0241 47 H7 5.3867 3.6378 -3.6754 H 1 noname 0.0241 48 H8 6.9284 3.6378 -2.7856 H 1 noname 0.0241 49 H9 1.5567 7.8226 -0.0710 H 1 noname 0.0435 50 H10 3.1461 6.8831 -0.4655 H 1 noname 0.0435 51 H11 0.4228 6.9733 1.0994 H 1 noname 0.0431 52 H12 -0.3505 5.3801 0.4453 H 1 noname 0.0431 53 H13 7.8649 3.4292 -0.3348 H 1 noname 0.0658 54 H14 5.4752 -1.9201 -0.3368 H 1 noname 0.0529 55 H15 4.9139 -2.7232 -1.8228 H 1 noname 0.0529 56 H16 6.4503 -1.8243 -1.8228 H 1 noname 0.0529 57 H17 1.1154 8.1690 -2.1315 H 1 noname 0.0293 58 H18 2.9976 8.0700 -2.2406 H 1 noname 0.0293 59 H19 0.9512 4.0929 1.8907 H 1 noname 0.0243 60 H20 2.0644 5.4347 2.2493 H 1 noname 0.0243 61 H21 0.4211 5.4347 2.9333 H 1 noname 0.0243 62 H22 7.1633 6.1860 1.0699 H 1 noname 0.0360 63 H23 6.2328 2.5324 2.1396 H 1 noname 0.0303 64 H24 8.1100 2.3567 2.0411 H 1 noname 0.0303 65 H25 2.8277 6.0415 -3.3323 H 1 noname 0.0430 66 H26 0.9455 6.1404 -3.2232 H 1 noname 0.0430 67 H27 5.4747 7.0505 2.3967 H 1 noname 0.0274 68 H28 4.5114 5.4322 2.2638 H 1 noname 0.0274 69 H29 6.3165 3.4143 3.8809 H 1 noname 0.0606 70 H30 9.2816 4.9085 3.1146 H 1 noname 0.0237 71 H31 9.3997 4.0165 1.5788 H 1 noname 0.0237 72 H32 8.9084 5.7273 1.5788 H 1 noname 0.0237 73 H33 6.4774 6.4120 4.2527 H 1 noname 0.0293 74 H34 4.9870 5.2631 4.4053 H 1 noname 0.0293 75 H35 9.5845 3.5814 -1.4184 H 1 noname 0.0336 76 H36 10.0368 2.5283 -2.7802 H 1 noname 0.0336 77 H37 8.4608 3.3556 -2.7802 H 1 noname 0.0336 78 H38 1.8047 5.4756 -5.3212 H 1 noname 0.0394 79 H39 0.8244 6.6858 -6.1831 H 1 noname 0.0394 80 H40 2.5956 6.6858 -6.3595 H 1 noname 0.0394 81 H41 3.4905 8.4296 -3.6498 H 1 noname 0.0394 82 H42 3.8624 7.6118 -5.1864 H 1 noname 0.0394 83 H43 2.9108 9.1160 -5.1864 H 1 noname 0.0394 84 H44 7.9636 3.4977 5.0116 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 29 25 1 31 25 30 1 32 26 31 1 33 27 29 1 34 28 32 1 35 33 29 1 36 29 34 1 37 30 35 1 38 31 36 2 39 31 37 1 40 32 38 1 41 32 39 1 42 33 40 1 43 33 35 1 44 5 41 1 45 6 42 1 46 7 43 1 47 9 44 1 48 9 45 1 49 13 46 1 50 13 47 1 51 13 48 1 52 15 49 1 53 15 50 1 54 16 51 1 55 16 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 21 56 1 60 22 57 1 61 22 58 1 62 23 59 1 63 23 60 1 64 23 61 1 65 25 62 1 66 27 63 1 67 27 64 1 68 28 65 1 69 28 66 1 70 30 67 1 71 30 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 34 72 1 76 35 73 1 77 35 74 1 78 37 75 1 79 37 76 1 80 37 77 1 81 38 78 1 82 38 79 1 83 38 80 1 84 39 81 1 85 39 82 1 86 39 83 1 87 40 84 1 @SUBSTRUCTURE 1 noname 1