@MOLECULE DB01419 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 1.0697 1.2420 5.3795 F 1 noname -0.1661 2 C1 0.9367 0.0054 4.8025 C.3 1 noname 0.4162 3 F2 2.1789 -0.5211 4.5586 F 1 noname -0.1661 4 F3 0.2477 -0.8228 5.6504 F 1 noname -0.1661 5 C2 0.2060 0.1313 3.5448 C.2 1 noname 0.0052 6 C3 0.9292 0.3588 2.3386 C.2 1 noname 0.0181 7 C4 -1.2136 0.0239 3.5506 C.2 1 noname -0.0234 8 C5 0.1803 0.4594 1.1272 C.2 1 noname 0.0374 9 C6 -1.9680 0.1619 2.3512 C.2 1 noname -0.0251 10 N1 0.8404 0.6000 -0.0665 N.2 1 noname -0.2711 11 C7 -1.2605 0.3943 1.1228 C.2 1 noname -0.0139 12 C8 0.2327 0.7491 -1.2797 C.2 1 noname -0.0074 13 C9 -1.8982 0.4888 -0.1539 C.2 1 noname -0.0061 14 C10 -1.1759 0.7273 -1.3491 C.2 1 noname -0.0299 15 N2 -3.1867 0.0821 -0.3233 N.3 1 noname -0.0116 16 C11 -3.5606 -1.2499 -0.3812 C.2 1 noname 0.0201 17 C12 -4.9597 -1.6180 -0.4485 C.2 1 noname -0.0082 18 C13 -2.5813 -2.2922 -0.4178 C.2 1 noname -0.0435 19 C14 -6.0229 -0.6051 -0.3834 C.2 1 noname 0.0894 20 C15 -5.3640 -2.9727 -0.5906 C.2 1 noname -0.0082 21 C16 -2.9898 -3.6462 -0.5393 C.2 1 noname -0.0368 22 O1 -5.9562 0.5305 -0.9016 O.2 1 noname -0.2571 23 O2 -7.1370 -1.0950 0.3501 O.3 1 noname -0.2058 24 C17 -4.3626 -3.9792 -0.6296 C.2 1 noname -0.0676 25 C18 -7.9402 0.0297 0.5450 C.3 1 noname 0.0695 26 C19 -9.2930 -0.5062 1.0432 C.3 1 noname 0.0225 27 N3 -10.3695 0.4935 0.9317 N.3 1 noname -0.2984 28 C20 -11.4968 0.0924 1.8298 C.3 1 noname 0.0116 29 C21 -10.7073 0.8375 -0.4959 C.3 1 noname 0.0116 30 C22 -12.9537 0.3486 1.3155 C.3 1 noname 0.0159 31 C23 -11.9618 0.1389 -1.0822 C.3 1 noname 0.0159 32 N4 -13.1428 0.2115 -0.1698 N.3 1 noname -0.1327 33 C24 -13.9662 -0.8151 -0.4224 C.2 1 noname -0.0249 34 C25 -14.7779 -0.7937 -1.5505 C.2 1 noname -0.0340 35 C26 -14.0084 -1.9015 0.4438 C.2 1 noname -0.0649 36 C27 -15.6320 -1.8586 -1.8125 C.2 1 noname -0.0135 37 C28 -14.8625 -2.9664 0.1818 C.2 1 noname -0.0554 38 C29 -15.6743 -2.9450 -0.9463 C.2 1 noname -0.0576 39 C30 -16.4847 -1.8361 -2.9974 C.3 1 noname 0.4161 40 F4 -15.8192 -2.4091 -4.0502 F 1 noname -0.1661 41 F5 -16.8010 -0.5388 -3.3082 F 1 noname -0.1661 42 F6 -17.6345 -2.5393 -2.7464 F 1 noname -0.1661 43 H1 2.0152 0.4525 2.3425 H 1 noname 0.0651 44 H2 -1.7323 -0.1674 4.4900 H 1 noname 0.0629 45 H3 -3.0555 0.0917 2.3728 H 1 noname 0.0630 46 H4 0.8532 0.8816 -2.1660 H 1 noname 0.0839 47 H5 -1.6900 0.8897 -2.2965 H 1 noname 0.0655 48 H6 -3.8940 0.7979 -0.4094 H 1 noname 0.1342 49 H7 -1.5197 -2.0537 -0.3527 H 1 noname 0.0639 50 H8 -6.4194 -3.2340 -0.6680 H 1 noname 0.0631 51 H9 -2.2416 -4.4385 -0.5634 H 1 noname 0.0623 52 H10 -4.6525 -5.0250 -0.7306 H 1 noname 0.0622 53 H11 -7.4678 0.6018 1.3436 H 1 noname 0.0586 54 H12 -8.0751 0.4772 -0.4397 H 1 noname 0.0586 55 H13 -9.5805 -1.3155 0.3719 H 1 noname 0.0454 56 H14 -9.1854 -0.6962 2.1111 H 1 noname 0.0454 57 H15 -11.3948 -0.9893 1.9171 H 1 noname 0.0444 58 H16 -11.3732 0.7242 2.7094 H 1 noname 0.0444 59 H17 -10.9380 1.9027 -0.4786 H 1 noname 0.0444 60 H18 -9.8612 0.4724 -1.0780 H 1 noname 0.0444 61 H19 -13.5737 -0.4370 1.7474 H 1 noname 0.0448 62 H20 -13.1739 1.3949 1.5273 H 1 noname 0.0448 63 H21 -12.2482 0.7011 -1.9710 H 1 noname 0.0448 64 H22 -11.7227 -0.9216 -1.1618 H 1 noname 0.0448 65 H23 -14.7448 0.0582 -2.2297 H 1 noname 0.0645 66 H24 -13.3718 -1.9183 1.3284 H 1 noname 0.0639 67 H25 -14.8956 -3.8183 0.8610 H 1 noname 0.0623 68 H26 -16.3440 -3.7800 -1.1518 H 1 noname 0.0628 @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 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 14 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 21 24 1 27 23 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 36 39 1 43 37 38 1 44 39 40 1 45 39 41 1 46 39 42 1 47 6 43 1 48 7 44 1 49 9 45 1 50 12 46 1 51 14 47 1 52 15 48 1 53 18 49 1 54 20 50 1 55 21 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 34 65 1 70 35 66 1 71 37 67 1 72 38 68 1 @SUBSTRUCTURE 1 noname 1