@MOLECULE 50328608 72 78 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5030 -4.3193 6.8829 F 1 noname -0.1661 2 C1 -1.2686 -4.9296 5.9233 C.3 1 noname 0.4167 3 F2 -2.2206 -4.0523 5.4720 F 1 noname -0.1661 4 F3 -1.8812 -6.0323 6.4603 F 1 noname -0.1661 5 C2 -0.4177 -5.3395 4.8099 C.2 1 noname 0.0080 6 C3 0.3465 -4.3800 4.0612 C.2 1 noname -0.0051 7 C4 -0.3121 -6.7083 4.4223 C.2 1 noname 0.0076 8 C5 0.3748 -3.0202 4.3527 C.2 1 noname -0.0363 9 C6 1.0801 -4.7370 2.8761 C.2 1 noname -0.0333 10 C7 0.5238 -7.0982 3.3000 C.2 1 noname -0.0104 11 C8 1.5253 -2.4392 4.7788 C.2 1 noname -0.0552 12 C9 -0.7835 -2.2123 3.9503 C.3 1 noname -0.0142 13 C10 1.1300 -6.0934 2.4727 C.2 1 noname -0.0240 14 N1 0.8152 -8.4503 3.0474 N.3 1 noname -0.1142 15 C11 1.7624 -0.9951 4.6971 C.3 1 noname 0.0244 16 C12 -0.2322 -1.0896 3.0309 C.3 1 noname 0.0102 17 C13 2.0689 -9.1093 3.2232 C.2 1 noname 0.0144 18 C14 -0.2932 -9.1753 2.6196 C.2 1 noname 0.1014 19 N2 0.8790 -0.3144 3.6814 N.3 1 noname -0.0673 20 C15 3.3802 -8.5579 3.5261 C.2 1 noname 0.0165 21 C16 2.0848 -10.5482 3.0799 C.2 1 noname 0.0113 22 O1 -1.3565 -8.5603 2.3879 O.2 1 noname -0.2762 23 C17 -0.2692 -10.5692 2.4366 C.2 1 noname 0.0510 24 C18 1.0832 0.9708 3.3618 C.2 1 noname 0.0430 25 C19 4.5228 -9.4419 3.6459 C.2 1 noname 0.0401 26 C20 3.6957 -7.1979 3.6947 C.2 1 noname -0.0116 27 C21 3.2013 -11.3657 3.2779 C.2 1 noname 0.0094 28 C22 0.9286 -11.2516 2.6955 C.2 1 noname 0.0024 29 O2 0.3480 1.5298 2.5194 O.2 1 noname -0.2951 30 C23 2.1645 1.7182 3.9974 C.3 1 noname 0.0186 31 N3 4.3751 -10.7691 3.5515 N.2 1 noname -0.2436 32 C24 5.8800 -9.0938 3.8549 C.2 1 noname -0.0082 33 C25 5.0404 -6.7420 3.9211 C.2 1 noname -0.0331 34 C26 3.1391 2.2143 2.9274 C.3 1 noname -0.0571 35 C27 6.0941 -7.7128 3.9852 C.2 1 noname -0.0284 36 C28 5.3347 -5.3338 4.0879 C.2 1 noname -0.0129 37 C29 4.4050 -4.4366 4.7084 C.2 1 noname 0.0035 38 C30 6.5783 -4.7416 3.6588 C.2 1 noname -0.0214 39 N4 4.7265 -3.1081 4.8390 N.2 1 noname -0.2447 40 C31 6.9311 -3.3706 3.8096 C.2 1 noname 0.0063 41 C32 5.9261 -2.5809 4.4195 C.2 1 noname 0.0246 42 C33 7.8382 -2.7859 2.9336 C.2 1 noname -0.0398 43 C34 6.1501 -1.2184 4.5786 C.2 1 noname -0.0164 44 C35 7.7589 -1.4261 2.6562 C.2 1 noname -0.0589 45 C36 7.0828 -0.6107 3.6555 C.2 1 noname -0.0523 46 H1 -0.8705 -7.4570 4.9843 H 1 noname 0.0646 47 H2 1.5972 -3.9812 2.2849 H 1 noname 0.0629 48 H3 2.2598 -3.1333 5.1872 H 1 noname 0.0592 49 H4 -1.4228 -2.8620 3.3526 H 1 noname 0.0329 50 H5 -1.1717 -1.7518 4.8588 H 1 noname 0.0329 51 H6 1.6272 -6.3598 1.5400 H 1 noname 0.0639 52 H7 1.4799 -0.5974 5.6718 H 1 noname 0.0480 53 H8 2.7869 -0.8873 4.3406 H 1 noname 0.0480 54 H9 0.2195 -1.5819 2.1697 H 1 noname 0.0439 55 H10 -1.0425 -0.3748 2.8871 H 1 noname 0.0439 56 H11 -1.1565 -11.1071 2.1027 H 1 noname 0.0675 57 H12 2.8775 -6.4791 3.6487 H 1 noname 0.0636 58 H13 3.1571 -12.4533 3.2197 H 1 noname 0.0846 59 H14 0.9611 -12.3367 2.5972 H 1 noname 0.0631 60 H15 1.6983 2.5937 4.4495 H 1 noname 0.0358 61 H16 2.6979 1.0013 4.6216 H 1 noname 0.0358 62 H17 6.6877 -9.8236 3.9104 H 1 noname 0.0645 63 H18 4.0110 2.6581 3.4079 H 1 noname 0.0235 64 H19 3.4541 1.3760 2.3060 H 1 noname 0.0235 65 H20 2.6466 2.9623 2.3060 H 1 noname 0.0235 66 H21 7.1204 -7.3809 4.1426 H 1 noname 0.0629 67 H22 3.4386 -4.7698 5.0866 H 1 noname 0.0846 68 H23 7.3152 -5.3858 3.1790 H 1 noname 0.0636 69 H24 8.6117 -3.3936 2.4642 H 1 noname 0.0629 70 H25 5.6342 -0.6690 5.3661 H 1 noname 0.0645 71 H26 8.1894 -1.0334 1.7351 H 1 noname 0.0622 72 H27 7.2761 0.4605 3.7128 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 1 17 14 17 1 18 14 18 1 19 15 19 1 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 2 32 24 30 1 33 25 31 1 34 25 32 2 35 26 33 1 36 27 31 2 37 30 34 1 38 32 35 1 39 33 36 1 40 33 35 2 41 36 37 1 42 36 38 2 43 37 39 2 44 38 40 1 45 39 41 1 46 40 42 2 47 40 41 1 48 41 43 2 49 42 44 1 50 43 45 1 51 44 45 2 52 7 46 1 53 9 47 1 54 11 48 1 55 12 49 1 56 12 50 1 57 13 51 1 58 15 52 1 59 15 53 1 60 16 54 1 61 16 55 1 62 23 56 1 63 26 57 1 64 27 58 1 65 28 59 1 66 30 60 1 67 30 61 1 68 32 62 1 69 34 63 1 70 34 64 1 71 34 65 1 72 35 66 1 73 37 67 1 74 38 68 1 75 42 69 1 76 43 70 1 77 44 71 1 78 45 72 1 @SUBSTRUCTURE 1 noname 1