@MOLECULE DB02581 82 85 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4914 1.6914 0.7109 Cl 1 noname -0.0591 2 C1 1.8612 1.2598 0.6661 C.2 1 noname 0.0508 3 C2 1.4499 0.0140 0.1318 C.2 1 noname 0.0506 4 C3 0.8457 2.1452 1.1693 C.2 1 noname 0.0463 5 Cl2 2.5860 -1.0718 -0.4816 Cl 1 noname -0.0639 6 C4 0.0432 -0.3122 0.1201 C.2 1 noname -0.0025 7 O1 1.2348 3.3505 1.6827 O.3 1 noname -0.2603 8 C5 -0.5469 1.7977 1.2394 C.2 1 noname -0.0128 9 C6 -0.4575 -1.4511 -0.5706 C.2 1 noname 0.0353 10 C7 -0.9465 0.5524 0.7036 C.2 1 noname -0.0146 11 C8 1.1617 4.3097 0.6184 C.3 1 noname 0.1004 12 N1 -1.6920 -1.9763 -0.4250 N.2 1 noname -0.2992 13 C9 0.1547 -2.1250 -1.6258 C.2 1 noname 0.0129 14 C10 1.5982 5.6757 0.8768 C.2 1 noname 0.0805 15 N2 -1.9157 -2.8713 -1.3280 N.3 1 noname -0.0228 16 C11 -0.8189 -2.9896 -2.0914 C.2 1 noname -0.0614 17 O2 0.7207 6.6968 0.9747 O.3 1 noname -0.3142 18 C12 2.9186 6.0899 0.8026 C.2 1 noname 0.0287 19 C13 -3.1115 -3.6016 -1.4853 C.3 1 noname -0.0370 20 C14 -0.6277 -3.8969 -3.2288 C.3 1 noname 0.0013 21 C15 1.4599 7.8049 0.7762 C.2 1 noname 0.0948 22 C16 2.7966 7.4566 0.6600 C.2 1 noname 0.0509 23 C17 -1.4575 -3.4101 -4.4687 C.3 1 noname -0.0316 24 C18 -0.8421 -5.3571 -2.7099 C.3 1 noname -0.0316 25 C19 0.9593 9.0994 0.6995 C.2 1 noname 0.1240 26 C20 -2.1108 -4.5725 -5.2625 C.3 1 noname 0.0064 27 C21 -2.2731 -5.8690 -3.0141 C.3 1 noname 0.0064 28 O3 -0.1949 9.2983 0.2627 O.2 1 noname -0.2452 29 O4 1.7196 10.1418 1.0968 O.3 1 noname -0.2087 30 N3 -2.7088 -5.6707 -4.4330 N.3 1 noname -0.0655 31 C22 -3.6371 -6.4778 -4.9645 C.2 1 noname 0.0492 32 O5 -4.1372 -7.3936 -4.2762 O.2 1 noname -0.2903 33 C23 -4.0644 -6.2876 -6.3476 C.3 1 noname 0.0768 34 N4 -3.7941 -7.4566 -7.0881 N.3 1 noname -0.0684 35 C24 -4.1046 -7.5116 -8.3904 C.2 1 noname 0.0485 36 O6 -3.8650 -8.5480 -9.0469 O.2 1 noname -0.2902 37 C25 -4.7227 -6.3609 -9.0427 C.3 1 noname 0.0876 38 N5 -3.8944 -5.9150 -10.0930 N.3 1 noname -0.1168 39 C26 -4.9053 -5.2343 -8.0238 C.3 1 noname -0.0265 40 C27 -3.7380 -6.8796 -10.9655 C.2 1 noname -0.1427 41 C28 -5.5530 -4.0284 -8.7073 C.3 1 noname -0.0451 42 N6 -3.0205 -6.6912 -12.0024 N.2 1 noname -0.2739 43 N7 -4.3189 -8.0378 -10.7725 N.3 1 noname -0.1339 44 C29 -5.7356 -2.9018 -7.6884 C.3 1 noname -0.0627 45 C30 -6.9170 -4.4331 -9.2701 C.3 1 noname -0.0627 46 H1 -1.2834 2.4638 1.6888 H 1 noname 0.0650 47 H2 -1.9971 0.2644 0.7396 H 1 noname 0.0631 48 H3 1.8493 3.9300 -0.1374 H 1 noname 0.0645 49 H4 0.0975 4.3888 0.3965 H 1 noname 0.0645 50 H5 1.1700 -2.0028 -2.0033 H 1 noname 0.0663 51 H6 3.8274 5.4896 0.8458 H 1 noname 0.0648 52 H7 -3.5175 -3.8496 -0.5046 H 1 noname 0.0453 53 H8 -3.8346 -3.0004 -2.0364 H 1 noname 0.0453 54 H9 -2.9068 -4.5195 -2.0364 H 1 noname 0.0453 55 H10 0.4039 -3.8417 -3.5764 H 1 noname 0.0367 56 H11 3.6210 8.1477 0.4843 H 1 noname 0.0653 57 H12 -2.2844 -2.8229 -4.0693 H 1 noname 0.0286 58 H13 -0.7426 -2.9506 -5.1513 H 1 noname 0.0286 59 H14 -0.1654 -5.9911 -3.2828 H 1 noname 0.0286 60 H15 -0.7602 -5.3142 -1.6238 H 1 noname 0.0286 61 H16 -2.9552 -4.1368 -5.7967 H 1 noname 0.0435 62 H17 -1.3036 -5.0512 -5.8169 H 1 noname 0.0435 63 H18 -2.2500 -6.9496 -2.8730 H 1 noname 0.0435 64 H19 -2.9519 -5.2563 -2.4208 H 1 noname 0.0435 65 H20 1.7429 10.1737 2.0560 H 1 noname 0.2217 66 H21 -5.1487 -6.1763 -6.3409 H 1 noname 0.0529 67 H22 -3.4388 -5.5049 -6.7768 H 1 noname 0.0529 68 H23 -3.3679 -8.2742 -6.6757 H 1 noname 0.1316 69 H24 -5.6598 -6.6737 -9.5031 H 1 noname 0.0566 70 H25 -3.4628 -5.0090 -10.2073 H 1 noname 0.1314 71 H26 -5.6167 -5.5944 -7.2806 H 1 noname 0.0290 72 H27 -3.9069 -4.9230 -7.7165 H 1 noname 0.0290 73 H28 -4.9127 -3.6837 -9.5193 H 1 noname 0.0298 74 H29 -2.7510 -7.5832 -12.3920 H 1 noname 0.1898 75 H30 -5.3247 -8.0922 -10.6981 H 1 noname 0.1267 76 H31 -3.7609 -8.8764 -10.6981 H 1 noname 0.1267 77 H32 -5.6695 -3.3099 -6.6798 H 1 noname 0.0233 78 H33 -4.9552 -2.1541 -7.8297 H 1 noname 0.0233 79 H34 -6.7123 -2.4389 -7.8297 H 1 noname 0.0233 80 H35 -7.6033 -4.6367 -8.4482 H 1 noname 0.0233 81 H36 -7.3128 -3.6222 -9.8816 H 1 noname 0.0233 82 H37 -6.8066 -5.3287 -9.8816 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 1 18 14 18 2 19 15 19 1 20 15 16 1 21 16 20 1 22 17 21 1 23 18 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 21 22 2 28 23 26 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 27 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 1 39 35 36 2 40 35 37 1 41 37 38 1 42 37 39 1 43 38 40 1 44 39 41 1 45 40 42 2 46 40 43 1 47 41 44 1 48 41 45 1 49 8 46 1 50 10 47 1 51 11 48 1 52 11 49 1 53 13 50 1 54 18 51 1 55 19 52 1 56 19 53 1 57 19 54 1 58 20 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 24 60 1 64 26 61 1 65 26 62 1 66 27 63 1 67 27 64 1 68 29 65 1 69 33 66 1 70 33 67 1 71 34 68 1 72 37 69 1 73 38 70 1 74 39 71 1 75 39 72 1 76 41 73 1 77 42 74 1 78 43 75 1 79 43 76 1 80 44 77 1 81 44 78 1 82 44 79 1 83 45 80 1 84 45 81 1 85 45 82 1 @SUBSTRUCTURE 1 noname 1