@MOLECULE 119026107 80 84 1 SMALL USER_CHARGES @ATOM 1 F1 -7.6699 -5.7808 17.5340 F 1 noname -0.1661 2 F2 -7.5235 -7.6265 16.2753 F 1 noname -0.1661 3 F3 -9.4302 -7.1516 17.3482 F 1 noname -0.1661 4 O1 -7.8885 6.3629 0.9890 O.2 1 noname -0.2966 5 O2 -6.6431 -2.8871 13.4815 O.3 1 noname -0.3753 6 O3 -7.5505 -0.4108 7.6829 O.3 1 noname -0.2067 7 O4 -5.6123 0.3365 6.8125 O.2 1 noname -0.2584 8 N1 -9.4864 4.7928 1.1107 N.3 1 noname -0.0800 9 N2 -7.1595 -2.4547 10.7253 N.3 1 noname -0.3114 10 C1 -8.8895 7.8203 -0.9443 C.3 1 noname 0.0184 11 C2 -9.6067 8.5079 -2.0359 C.2 1 noname -0.0369 12 C3 -8.9885 8.8548 0.0914 C.2 1 noname -0.0369 13 C4 -9.7739 9.9625 -0.3197 C.2 1 noname -0.0336 14 C5 -10.1960 9.7275 -1.6238 C.2 1 noname -0.0336 15 C6 -9.6833 6.5865 -0.5103 C.3 1 noname 0.0322 16 C7 -8.3582 8.8278 1.3649 C.2 1 noname -0.0503 17 C8 -9.6656 8.0756 -3.3943 C.2 1 noname -0.0503 18 C9 -9.9358 11.1200 0.4981 C.2 1 noname -0.0454 19 C10 -10.9907 10.5180 -2.5092 C.2 1 noname -0.0454 20 C11 -8.9739 5.9064 0.5694 C.2 1 noname 0.0377 21 C12 -8.4797 9.9987 2.1820 C.2 1 noname -0.0584 22 C13 -10.4095 8.8926 -4.3031 C.2 1 noname -0.0584 23 C14 -11.0856 10.0757 -3.8588 C.2 1 noname -0.0569 24 C15 -9.2499 11.1301 1.7509 C.2 1 noname -0.0569 25 C16 -8.8012 4.1360 2.1534 C.3 1 noname 0.0067 26 C17 -9.5951 2.9021 2.5874 C.3 1 noname -0.0148 27 C18 -8.8857 2.2220 3.6671 C.2 1 noname -0.0281 28 C19 -7.3807 -3.8376 12.7273 C.3 1 noname 0.0946 29 C20 -8.1241 -3.1249 11.5959 C.3 1 noname 0.0259 30 C21 -8.3439 -4.5069 13.5967 C.2 1 noname -0.0321 31 C22 -9.4172 1.0669 4.2286 C.2 1 noname -0.0375 32 C23 -7.6787 2.7297 4.1337 C.2 1 noname -0.0375 33 C24 -7.8699 -1.7737 9.6441 C.3 1 noname 0.0195 34 C25 -7.9013 -5.2252 14.7014 C.2 1 noname -0.0140 35 C26 -7.5349 0.9270 5.7230 C.2 1 noname -0.0026 36 C27 -8.7418 0.4194 5.2565 C.2 1 noname -0.0042 37 C28 -7.0033 2.0822 5.1616 C.2 1 noname -0.0042 38 C29 -9.7036 -4.4259 13.3198 C.2 1 noname -0.0460 39 C30 -6.8605 -1.0723 8.7330 C.3 1 noname 0.0692 40 C31 -8.8183 -5.8624 15.5291 C.2 1 noname -0.0064 41 C32 -10.6207 -5.0631 14.1474 C.2 1 noname -0.0486 42 C33 -10.1781 -5.7813 15.2521 C.2 1 noname -0.0263 43 C34 -6.8595 0.2795 6.7510 C.2 1 noname 0.0875 44 C35 -8.3534 -6.6168 16.6893 C.3 1 noname 0.4161 45 C36 -7.5323 -1.9260 14.0311 C.3 1 noname 0.0365 46 H1 -7.8764 7.4692 -1.1404 H 1 noname 0.0407 47 H2 -10.6691 6.8932 -0.1607 H 1 noname 0.0370 48 H3 -9.7927 5.9085 -1.3568 H 1 noname 0.0370 49 H4 -7.8408 8.0088 1.6842 H 1 noname 0.0625 50 H5 -9.1988 7.2230 -3.7033 H 1 noname 0.0625 51 H6 -10.5153 11.9053 0.2015 H 1 noname 0.0629 52 H7 -11.4682 11.3606 -2.1891 H 1 noname 0.0629 53 H8 -8.0099 10.0286 3.0868 H 1 noname 0.0622 54 H9 -10.4596 8.6278 -5.2869 H 1 noname 0.0622 55 H10 -9.3086 11.9545 2.3486 H 1 noname 0.0622 56 H11 -11.6455 10.6110 -4.5225 H 1 noname 0.0622 57 H12 -10.3286 4.4385 0.7851 H 1 noname 0.1309 58 H13 -8.6919 4.8139 2.9999 H 1 noname 0.0436 59 H14 -7.8154 3.8293 1.8038 H 1 noname 0.0436 60 H15 -10.5809 3.2088 2.9370 H 1 noname 0.0329 61 H16 -9.7044 2.2242 1.7409 H 1 noname 0.0329 62 H17 -6.6981 -4.5754 12.3055 H 1 noname 0.0668 63 H18 -8.8067 -2.3872 12.0177 H 1 noname 0.0458 64 H19 -8.6903 -3.8546 11.0170 H 1 noname 0.0458 65 H20 -10.3029 0.6944 3.8862 H 1 noname 0.0625 66 H21 -7.2886 3.5773 3.7217 H 1 noname 0.0625 67 H22 -6.5196 -3.1464 10.3298 H 1 noname 0.1224 68 H23 -8.5525 -1.0359 10.0659 H 1 noname 0.0452 69 H24 -8.4361 -2.5033 9.0652 H 1 noname 0.0452 70 H25 -6.9035 -5.2847 14.9046 H 1 noname 0.0632 71 H26 -10.0285 -3.8988 12.5091 H 1 noname 0.0626 72 H27 -9.1319 -0.4283 5.6685 H 1 noname 0.0631 73 H28 -6.1176 2.4547 5.5040 H 1 noname 0.0631 74 H29 -6.2943 -0.3426 9.3119 H 1 noname 0.0586 75 H30 -6.1779 -1.8100 8.3112 H 1 noname 0.0586 76 H31 -11.6185 -5.0036 13.9442 H 1 noname 0.0622 77 H32 -10.8510 -6.2489 15.8595 H 1 noname 0.0628 78 H33 -6.9661 -1.1963 14.6100 H 1 noname 0.0529 79 H34 -8.2514 -2.4257 14.6801 H 1 noname 0.0529 80 H35 -8.0619 -1.4182 13.2250 H 1 noname 0.0529 @BOND 1 1 44 1 2 2 44 1 3 3 44 1 4 4 20 2 5 5 28 1 6 5 45 1 7 6 39 1 8 6 43 1 9 7 43 2 10 8 20 1 11 8 25 1 12 8 57 1 13 9 29 1 14 9 33 1 15 9 67 1 16 10 11 1 17 10 12 1 18 10 15 1 19 10 46 1 20 11 14 1 21 11 17 2 22 12 13 1 23 12 16 2 24 13 14 1 25 13 18 2 26 14 19 2 27 15 20 1 28 15 47 1 29 15 48 1 30 16 21 1 31 16 49 1 32 17 22 1 33 17 50 1 34 18 24 1 35 18 51 1 36 19 23 1 37 19 52 1 38 21 24 2 39 21 53 1 40 22 23 2 41 22 54 1 42 23 56 1 43 24 55 1 44 25 26 1 45 25 58 1 46 25 59 1 47 26 27 1 48 26 60 1 49 26 61 1 50 27 31 2 51 27 32 1 52 28 29 1 53 28 30 1 54 28 62 1 55 29 63 1 56 29 64 1 57 30 34 2 58 30 38 1 59 31 36 1 60 31 65 1 61 32 37 2 62 32 66 1 63 33 39 1 64 33 68 1 65 33 69 1 66 34 40 1 67 34 70 1 68 35 36 2 69 35 37 1 70 35 43 1 71 36 72 1 72 37 73 1 73 38 41 2 74 38 71 1 75 39 74 1 76 39 75 1 77 40 42 2 78 40 44 1 79 41 42 1 80 41 76 1 81 42 77 1 82 45 78 1 83 45 79 1 84 45 80 1 @SUBSTRUCTURE 1 noname 1