@MOLECULE 50346964 65 71 1 SMALL USER_CHARGES @ATOM 1 F1 0.0239 -3.5834 4.0791 F 1 noname -0.1661 2 C1 1.0824 -2.7122 4.0655 C.3 1 noname 0.4167 3 F2 0.7321 -1.5572 4.7158 F 1 noname -0.1661 4 F3 2.1547 -3.2859 4.6985 F 1 noname -0.1661 5 C2 1.4409 -2.4034 2.6842 C.2 1 noname 0.0102 6 C3 2.4155 -3.2191 1.9905 C.2 1 noname -0.0028 7 C4 0.8328 -1.3027 2.0225 C.2 1 noname 0.0085 8 C5 2.7751 -4.5125 2.5416 C.2 1 noname -0.0388 9 C6 2.8605 -2.8610 0.6702 C.2 1 noname -0.0312 10 C7 1.1815 -1.0163 0.6462 C.2 1 noname -0.0093 11 C8 2.0874 -5.6382 1.9504 C.2 1 noname -0.0408 12 C9 3.6980 -4.7066 3.6389 C.2 1 noname -0.0408 13 C10 2.2330 -1.7712 -0.0054 C.2 1 noname -0.0232 14 N1 0.5158 0.0292 -0.0314 N.3 1 noname -0.1139 15 C11 2.2888 -6.9485 2.4618 C.2 1 noname -0.0446 16 C12 3.9038 -6.0215 4.1606 C.2 1 noname -0.0446 17 C13 -0.7143 -0.0490 -0.7482 C.2 1 noname 0.0144 18 C14 1.1546 1.2529 0.1427 C.2 1 noname 0.1014 19 C15 3.1893 -7.1125 3.5635 C.2 1 noname -0.0392 20 C16 -1.3863 -1.2231 -1.1947 C.2 1 noname 0.0165 21 C17 -1.3402 1.1988 -1.1237 C.2 1 noname 0.0113 22 O1 2.2606 1.2775 0.7248 O.2 1 noname -0.2762 23 C18 0.6017 2.4624 -0.3121 C.2 1 noname 0.0510 24 C19 3.3894 -8.4538 4.1044 C.3 1 noname 0.0683 25 C20 -2.6702 -1.0772 -1.8494 C.2 1 noname 0.0401 26 C21 -0.7728 -2.4941 -1.1846 C.2 1 noname -0.0116 27 C22 -2.6151 1.2884 -1.7112 C.2 1 noname 0.0094 28 C23 -0.6618 2.4177 -0.9318 C.2 1 noname 0.0024 29 O2 2.4429 -8.6944 5.1353 O.3 1 noname -0.3915 30 N2 -3.2495 0.1407 -2.0389 N.2 1 noname -0.2436 31 C24 -3.3530 -2.1652 -2.4407 C.2 1 noname -0.0082 32 C25 -1.3652 -3.5975 -1.8678 C.2 1 noname -0.0331 33 C26 -2.6650 -3.4026 -2.4446 C.2 1 noname -0.0284 34 C27 -0.6325 -4.8374 -2.0555 C.2 1 noname -0.0129 35 C28 -1.3160 -6.1048 -2.1055 C.2 1 noname 0.0035 36 C29 0.7999 -4.8792 -2.2583 C.2 1 noname -0.0214 37 N3 -0.5990 -7.2536 -2.3444 N.2 1 noname -0.2447 38 C30 1.5441 -6.0693 -2.4581 C.2 1 noname 0.0063 39 C31 0.7704 -7.2646 -2.5035 C.2 1 noname 0.0246 40 C32 2.7812 -6.0176 -3.0898 C.2 1 noname -0.0398 41 C33 1.4110 -8.4736 -2.7487 C.2 1 noname -0.0164 42 C34 3.2634 -7.1324 -3.7657 C.2 1 noname -0.0589 43 C35 2.6841 -8.4117 -3.4133 C.2 1 noname -0.0523 44 H1 0.1112 -0.6886 2.5613 H 1 noname 0.0646 45 H2 3.6670 -3.4112 0.1854 H 1 noname 0.0629 46 H3 1.4089 -5.4974 1.1090 H 1 noname 0.0629 47 H4 4.2372 -3.8640 4.0717 H 1 noname 0.0629 48 H5 2.5556 -1.5165 -1.0149 H 1 noname 0.0639 49 H6 1.7693 -7.8004 2.0231 H 1 noname 0.0626 50 H7 4.5882 -6.1880 4.9925 H 1 noname 0.0626 51 H8 1.1355 3.4047 -0.1883 H 1 noname 0.0675 52 H9 3.1602 -9.1612 3.3075 H 1 noname 0.0614 53 H10 4.3700 -8.4676 4.5802 H 1 noname 0.0614 54 H11 0.1653 -2.6244 -0.6452 H 1 noname 0.0636 55 H12 -3.1077 2.2400 -1.9111 H 1 noname 0.0846 56 H13 -1.1240 3.3452 -1.2697 H 1 noname 0.0631 57 H14 2.3334 -9.6407 5.2546 H 1 noname 0.2105 58 H15 -4.3500 -2.0566 -2.8678 H 1 noname 0.0645 59 H16 -3.1622 -4.2499 -2.9167 H 1 noname 0.0629 60 H17 -2.3924 -6.1961 -1.9604 H 1 noname 0.0846 61 H18 1.3604 -3.9443 -2.2609 H 1 noname 0.0636 62 H19 3.3731 -5.1030 -3.0550 H 1 noname 0.0629 63 H20 0.9452 -9.4094 -2.4398 H 1 noname 0.0645 64 H21 4.0415 -7.0117 -4.5195 H 1 noname 0.0622 65 H22 3.2109 -9.3360 -3.6505 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 14 17 1 18 14 18 1 19 15 19 2 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 27 1 29 21 28 1 30 23 28 2 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 1 35 27 30 2 36 31 33 1 37 32 34 1 38 32 33 2 39 34 35 1 40 34 36 2 41 35 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 38 39 1 46 39 41 2 47 40 42 1 48 41 43 1 49 42 43 2 50 7 44 1 51 9 45 1 52 11 46 1 53 12 47 1 54 13 48 1 55 15 49 1 56 16 50 1 57 23 51 1 58 24 52 1 59 24 53 1 60 26 54 1 61 27 55 1 62 28 56 1 63 29 57 1 64 31 58 1 65 33 59 1 66 35 60 1 67 36 61 1 68 40 62 1 69 41 63 1 70 42 64 1 71 43 65 1 @SUBSTRUCTURE 1 noname 1