@MOLECULE DB02555 89 92 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.2200 2.6039 -1.4672 Cl 1 noname -0.0591 2 C1 1.7278 1.6633 -0.1562 C.2 1 noname 0.0506 3 C2 1.3312 0.3027 -0.3356 C.2 1 noname 0.0506 4 C3 1.6956 2.2045 1.1658 C.2 1 noname 0.0463 5 Cl2 1.3705 -0.3924 -1.8722 Cl 1 noname -0.0639 6 C4 0.8966 -0.4770 0.7992 C.2 1 noname -0.0026 7 O1 2.0442 3.4973 1.3377 O.3 1 noname -0.2618 8 C5 1.3122 1.4447 2.3178 C.2 1 noname -0.0130 9 C6 0.2874 -1.7513 0.6723 C.2 1 noname 0.0353 10 C7 0.9183 0.0911 2.1255 C.2 1 noname -0.0147 11 C8 0.8920 4.3184 1.2164 C.3 1 noname 0.0785 12 N1 0.0742 -2.6202 1.6773 N.2 1 noname -0.2993 13 C9 -0.3573 -2.2390 -0.4650 C.2 1 noname 0.0129 14 C10 1.2690 5.7165 1.4023 C.2 1 noname -0.0439 15 N2 -0.6933 -3.5708 1.2908 N.3 1 noname -0.0228 16 C11 -0.9888 -3.3701 -0.0110 C.2 1 noname -0.0614 17 C12 1.0474 6.6373 0.3848 C.2 1 noname -0.0421 18 C13 1.8495 6.1269 2.5967 C.2 1 noname -0.0421 19 C14 -1.1501 -4.6409 2.0872 C.3 1 noname -0.0370 20 C15 -1.8067 -4.2306 -0.8650 C.3 1 noname 0.0013 21 C16 1.4064 7.9684 0.5618 C.2 1 noname -0.0331 22 C17 2.2085 7.4581 2.7737 C.2 1 noname -0.0331 23 C18 -3.3331 -4.1330 -0.4969 C.3 1 noname -0.0316 24 C19 -1.1375 -5.6456 -0.8326 C.3 1 noname -0.0316 25 C20 1.9869 8.3788 1.7562 C.2 1 noname -0.0214 26 C21 -4.0998 -5.4814 -0.5310 C.3 1 noname 0.0064 27 C22 -1.8279 -6.6297 0.1466 C.3 1 noname 0.0064 28 N3 2.3329 9.6621 1.9269 N.3 1 noname -0.1405 29 N4 -3.3277 -6.6533 0.0197 N.3 1 noname -0.0655 30 C23 1.6449 10.6298 1.3057 C.2 1 noname 0.1270 31 C24 -3.9961 -7.7480 0.4075 C.2 1 noname 0.0492 32 O2 1.9677 11.8269 1.4649 O.2 1 noname -0.2773 33 C25 0.5183 10.2860 0.4431 C.3 1 noname 0.0098 34 O3 -3.3740 -8.7302 0.8668 O.2 1 noname -0.2903 35 C26 -5.4510 -7.7936 0.2937 C.3 1 noname 0.0768 36 N5 -5.8231 -8.8585 -0.5523 N.3 1 noname -0.0661 37 C27 -7.1181 -9.0931 -0.8041 C.2 1 noname 0.0521 38 O4 -7.4480 -10.0371 -1.5542 O.2 1 noname -0.2877 39 C28 -8.1439 -8.2461 -0.2024 C.3 1 noname 0.1262 40 N6 -8.8785 -7.6408 -1.1947 N.2 1 noname -0.2556 41 C29 -7.4775 -7.1755 0.6640 C.3 1 noname -0.0197 42 C30 -10.1349 -7.8440 -1.2718 C.2 1 noname -0.1409 43 C31 -8.5524 -6.2879 1.2945 C.3 1 noname -0.0446 44 N7 -10.7258 -8.6294 -0.4057 N.3 1 noname -0.1336 45 N8 -10.8348 -7.2674 -2.2172 N.3 1 noname -0.1336 46 C32 -7.8861 -5.2173 2.1609 C.3 1 noname -0.0627 47 C33 -9.4763 -7.1444 2.1628 C.3 1 noname -0.0627 48 H1 1.3199 1.8852 3.3148 H 1 noname 0.0650 49 H2 0.6343 -0.5081 2.9906 H 1 noname 0.0631 50 H3 0.5465 4.2106 0.1882 H 1 noname 0.0623 51 H4 0.2352 4.0479 2.0432 H 1 noname 0.0623 52 H5 -0.3657 -1.8304 -1.4755 H 1 noname 0.0663 53 H6 0.5922 6.3155 -0.5518 H 1 noname 0.0626 54 H7 2.0233 5.4049 3.3946 H 1 noname 0.0626 55 H8 -1.0399 -4.3827 3.1405 H 1 noname 0.0453 56 H9 -2.2003 -4.8342 1.8684 H 1 noname 0.0453 57 H10 -0.5632 -5.5329 1.8684 H 1 noname 0.0453 58 H11 -1.7746 -3.8578 -1.8888 H 1 noname 0.0367 59 H12 1.2326 8.6905 -0.2361 H 1 noname 0.0639 60 H13 2.6637 7.7799 3.7103 H 1 noname 0.0639 61 H14 -3.3691 -3.8070 0.5426 H 1 noname 0.0286 62 H15 -3.7894 -3.5220 -1.2757 H 1 noname 0.0286 63 H16 -1.2781 -6.0698 -1.8268 H 1 noname 0.0286 64 H17 -0.1313 -5.4957 -0.4414 H 1 noname 0.0286 65 H18 -4.9534 -5.3640 0.1366 H 1 noname 0.0435 66 H19 -4.2593 -5.7151 -1.5836 H 1 noname 0.0435 67 H20 -1.4990 -7.6293 -0.1374 H 1 noname 0.0435 68 H21 -1.6296 -6.2556 1.1510 H 1 noname 0.0435 69 H22 3.1123 9.8999 2.5236 H 1 noname 0.1370 70 H23 -0.3428 10.0232 1.0575 H 1 noname 0.0324 71 H24 0.2686 11.1403 -0.1861 H 1 noname 0.0324 72 H25 0.7881 9.4378 -0.1861 H 1 noname 0.0324 73 H26 -5.8472 -8.0366 1.2797 H 1 noname 0.0529 74 H27 -5.7668 -6.8805 -0.2107 H 1 noname 0.0529 75 H28 -5.1457 -9.4677 -0.9884 H 1 noname 0.1316 76 H29 -8.8584 -8.8647 0.3406 H 1 noname 0.0649 77 H30 -6.9805 -7.6971 1.4819 H 1 noname 0.0296 78 H31 -6.9002 -6.5410 -0.0085 H 1 noname 0.0296 79 H32 -9.1348 -5.8081 0.5080 H 1 noname 0.0298 80 H33 -11.6525 -8.4063 -0.0718 H 1 noname 0.1267 81 H34 -10.2546 -9.4580 -0.0718 H 1 noname 0.1267 82 H35 -11.8076 -7.0451 -2.0611 H 1 noname 0.1267 83 H36 -10.4017 -7.0451 -3.1021 H 1 noname 0.1267 84 H37 -8.0354 -5.4571 3.2137 H 1 noname 0.0233 85 H38 -6.8185 -5.1863 1.9432 H 1 noname 0.0233 86 H39 -8.3297 -4.2457 1.9432 H 1 noname 0.0233 87 H40 -9.2680 -6.9513 3.2151 H 1 noname 0.0233 88 H41 -10.5146 -6.8934 1.9459 H 1 noname 0.0233 89 H42 -9.3044 -8.1987 1.9459 H 1 noname 0.0233 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 1 9 6 10 2 10 7 11 1 11 8 10 1 12 9 12 2 13 9 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 1 20 15 16 1 21 16 20 1 22 17 21 1 23 18 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 29 1 33 28 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 31 34 2 38 31 35 1 39 35 36 1 40 36 37 1 41 37 38 2 42 37 39 1 43 39 40 1 44 39 41 1 45 40 42 2 46 41 43 1 47 42 44 1 48 42 45 1 49 43 46 1 50 43 47 1 51 8 48 1 52 10 49 1 53 11 50 1 54 11 51 1 55 13 52 1 56 17 53 1 57 18 54 1 58 19 55 1 59 19 56 1 60 19 57 1 61 20 58 1 62 21 59 1 63 22 60 1 64 23 61 1 65 23 62 1 66 24 63 1 67 24 64 1 68 26 65 1 69 26 66 1 70 27 67 1 71 27 68 1 72 28 69 1 73 33 70 1 74 33 71 1 75 33 72 1 76 35 73 1 77 35 74 1 78 36 75 1 79 39 76 1 80 41 77 1 81 41 78 1 82 43 79 1 83 44 80 1 84 44 81 1 85 45 82 1 86 45 83 1 87 46 84 1 88 46 85 1 89 46 86 1 90 47 87 1 91 47 88 1 92 47 89 1 @SUBSTRUCTURE 1 noname 1