@MOLECULE DB04835 78 82 1 SMALL USER_CHARGES @ATOM 1 F1 -0.0602 6.7668 5.8974 F 1 noname -0.2068 2 C1 -0.1438 7.3484 4.6587 C.3 1 noname 0.2479 3 F2 -0.6458 8.6073 4.8651 F 1 noname -0.2068 4 C2 -1.2587 6.6255 3.8135 C.3 1 noname 0.0118 5 C3 1.3012 7.5234 4.0633 C.3 1 noname 0.0118 6 C4 -0.7554 5.7852 2.6283 C.3 1 noname -0.0372 7 C5 1.3743 7.4152 2.5219 C.3 1 noname -0.0372 8 C6 0.4996 6.3044 1.8494 C.3 1 noname 0.0235 9 C7 1.3877 5.2107 1.6139 C.2 1 noname 0.0212 10 O1 1.8844 4.4728 2.5892 O.3 1 noname -0.2644 11 N1 1.6624 5.0041 0.3844 N.2 1 noname -0.2249 12 C8 2.5410 4.0147 0.0267 C.3 1 noname 0.0787 13 C9 3.5165 4.5982 -0.9247 C.2 1 noname -0.0441 14 C10 1.8306 2.7910 -0.5633 C.3 1 noname -0.0135 15 C11 4.8831 4.6296 -0.5061 C.2 1 noname -0.0502 16 C12 3.1155 5.1268 -2.2102 C.2 1 noname -0.0502 17 C13 0.7247 2.2191 0.3331 C.3 1 noname 0.0012 18 C14 5.8806 5.1704 -1.3807 C.2 1 noname -0.0587 19 C15 4.0902 5.6661 -3.0944 C.2 1 noname -0.0587 20 N2 0.2645 0.8921 -0.1214 N.3 1 noname -0.2971 21 C16 5.4633 5.6709 -2.6616 C.2 1 noname -0.0611 22 C17 -0.7719 0.3363 0.7869 C.3 1 noname 0.0117 23 C18 1.2636 -0.2204 -0.2211 C.3 1 noname 0.0117 24 C19 -1.6831 -0.5419 -0.1422 C.3 1 noname -0.0182 25 C20 0.0105 -0.4752 1.8616 C.3 1 noname -0.0360 26 C21 0.6791 -1.2266 -1.2655 C.3 1 noname -0.0182 27 C22 1.3733 -0.8129 1.2026 C.3 1 noname -0.0360 28 C23 -0.8533 -1.5664 -1.0257 C.3 1 noname -0.0359 29 N3 -1.4836 -1.9485 -2.2559 N.3 1 noname -0.0124 30 C24 -1.9490 -3.1936 -2.4774 C.2 1 noname -0.0126 31 C25 -1.6471 -1.2468 -3.3889 C.2 1 noname -0.0134 32 N4 -2.3487 -3.2369 -3.7515 N.2 1 noname -0.1823 33 C26 -2.0057 -4.2859 -1.5103 C.3 1 noname 0.0621 34 N5 -2.1684 -2.0801 -4.3013 N.2 1 noname -0.1849 35 C27 -1.3185 0.1614 -3.5902 C.3 1 noname 0.0509 36 C28 -1.1717 -5.4627 -2.0207 C.3 1 noname -0.0558 37 C29 -3.4582 -4.7311 -1.3284 C.3 1 noname -0.0558 38 H1 -1.7274 5.9087 4.4877 H 1 noname 0.0328 39 H2 -1.8541 7.4195 3.3627 H 1 noname 0.0328 40 H3 1.6012 8.5451 4.2961 H 1 noname 0.0328 41 H4 1.8860 6.6844 4.4403 H 1 noname 0.0328 42 H5 -0.4481 4.8387 3.0732 H 1 noname 0.0276 43 H6 -1.5728 5.8088 1.9077 H 1 noname 0.0276 44 H7 0.9751 8.3606 2.1547 H 1 noname 0.0276 45 H8 2.4071 7.1400 2.3083 H 1 noname 0.0276 46 H9 0.1070 6.6926 0.9096 H 1 noname 0.0389 47 H10 1.7752 3.5435 2.3748 H 1 noname 0.2195 48 H11 3.0261 3.7387 0.9629 H 1 noname 0.0603 49 H12 1.3295 3.1447 -1.4643 H 1 noname 0.0305 50 H13 2.5898 2.0119 -0.6320 H 1 noname 0.0305 51 H14 5.1627 4.2435 0.4741 H 1 noname 0.0626 52 H15 2.0691 5.1187 -2.5155 H 1 noname 0.0626 53 H16 1.1679 2.0522 1.3148 H 1 noname 0.0431 54 H17 -0.1382 2.8769 0.2294 H 1 noname 0.0431 55 H18 6.9279 5.2002 -1.0800 H 1 noname 0.0622 56 H19 3.7961 6.0608 -4.0669 H 1 noname 0.0622 57 H20 6.2213 6.0717 -3.3345 H 1 noname 0.0622 58 H21 -1.3751 1.0895 1.2938 H 1 noname 0.0467 59 H22 2.2527 0.1058 -0.5427 H 1 noname 0.0467 60 H23 -2.2983 -1.1438 0.5265 H 1 noname 0.0301 61 H24 -2.1536 0.1514 -0.8395 H 1 noname 0.0301 62 H25 0.2065 0.1899 2.7026 H 1 noname 0.0283 63 H26 -0.5204 -1.4137 2.0210 H 1 noname 0.0283 64 H27 0.7307 -0.7154 -2.2268 H 1 noname 0.0301 65 H28 1.2248 -2.1579 -1.1135 H 1 noname 0.0301 66 H29 1.4414 -1.8967 1.1089 H 1 noname 0.0283 67 H30 2.1490 -0.2620 1.7346 H 1 noname 0.0283 68 H31 -0.9220 -2.5004 -0.4679 H 1 noname 0.0511 69 H32 -1.5997 -3.9031 -0.5740 H 1 noname 0.0377 70 H33 -1.2045 0.6499 -2.6225 H 1 noname 0.0310 71 H34 -0.3861 0.2407 -4.1492 H 1 noname 0.0310 72 H35 -2.1195 0.6451 -4.1492 H 1 noname 0.0310 73 H36 -0.7754 -6.0218 -1.1731 H 1 noname 0.0237 74 H37 -1.7989 -6.1169 -2.6263 H 1 noname 0.0237 75 H38 -0.3466 -5.0877 -2.6263 H 1 noname 0.0237 76 H39 -3.6862 -4.8010 -0.2648 H 1 noname 0.0237 77 H40 -4.1223 -4.0038 -1.7953 H 1 noname 0.0237 78 H41 -3.6007 -5.7056 -1.7953 H 1 noname 0.0237 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 2 12 12 11 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 17 20 1 21 18 21 2 22 19 21 1 23 22 20 1 24 23 20 1 25 22 24 1 26 22 25 1 27 23 26 1 28 23 27 1 29 24 28 1 30 25 27 1 31 26 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 31 34 2 38 31 35 1 39 32 34 1 40 33 36 1 41 33 37 1 42 4 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 10 47 1 52 12 48 1 53 14 49 1 54 14 50 1 55 15 51 1 56 16 52 1 57 17 53 1 58 17 54 1 59 18 55 1 60 19 56 1 61 21 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 24 61 1 66 25 62 1 67 25 63 1 68 26 64 1 69 26 65 1 70 27 66 1 71 27 67 1 72 28 68 1 73 33 69 1 74 35 70 1 75 35 71 1 76 35 72 1 77 36 73 1 78 36 74 1 79 36 75 1 80 37 76 1 81 37 77 1 82 37 78 1 @SUBSTRUCTURE 1 noname 1