@MOLECULE 178369 77 82 1 SMALL USER_CHARGES @ATOM 1 F1 5.4620 9.3616 -21.7969 F 1 noname -0.1578 2 C1 4.2932 9.5824 -22.3239 C.2 1 noname 0.0543 3 C2 3.1444 9.1450 -21.6749 C.2 1 noname 0.0308 4 C3 4.1931 10.2557 -23.5358 C.2 1 noname 0.0314 5 N1 3.2409 8.4960 -20.5066 N.3 1 noname -0.1125 6 C4 1.8956 9.3809 -22.2379 C.2 1 noname -0.0112 7 C5 2.9443 10.4916 -24.0988 C.2 1 noname 0.0041 8 C6 2.1335 8.0743 -19.8809 C.2 1 noname 0.1217 9 C7 1.7956 10.0542 -23.4498 C.2 1 noname -0.0232 10 C8 2.8392 11.1988 -25.3717 C.3 1 noname 0.4162 11 O1 1.0104 8.2865 -20.3872 O.2 1 noname -0.2542 12 N2 2.2299 7.4253 -18.7126 N.3 1 noname -0.1241 13 F2 2.7344 12.5458 -25.1389 F 1 noname -0.1661 14 F3 3.9571 10.9510 -26.1258 F 1 noname -0.1661 15 F4 1.7275 10.7636 -26.0458 F 1 noname -0.1661 16 C9 1.1225 7.0036 -18.0870 C.2 1 noname -0.0064 17 C10 1.1657 5.8671 -17.2879 C.2 1 noname -0.0248 18 C11 -0.0695 7.7028 -18.2371 C.2 1 noname -0.0248 19 C12 0.0169 5.4297 -16.6389 C.2 1 noname -0.0200 20 C13 -1.2182 7.2654 -17.5881 C.2 1 noname -0.0200 21 C14 -1.1750 6.1289 -16.7890 C.2 1 noname -0.0274 22 C15 -2.3238 5.6915 -16.1401 C.2 1 noname 0.0738 23 N3 -2.2612 5.0319 -14.9568 N.2 1 noname -0.2357 24 C16 -3.5931 5.9116 -16.6772 C.2 1 noname 0.0420 25 C17 -3.3494 4.5740 -14.2676 C.2 1 noname 0.1040 26 C18 -3.6096 6.6110 -17.9716 C.2 1 noname 0.0383 27 C19 -4.7525 5.5028 -15.9744 C.2 1 noname 0.1075 28 N4 -4.5910 4.8463 -14.7794 N.2 1 noname -0.2069 29 N5 -3.1362 3.8467 -13.0986 N.3 1 noname -0.0527 30 O2 -3.0526 7.7097 -18.1844 O.2 1 noname -0.2883 31 N6 -4.3630 5.8562 -18.9830 N.3 1 noname -0.0608 32 O3 -6.0634 5.7923 -16.3684 O.3 1 noname -0.2253 33 C20 -1.9889 2.9296 -13.0595 C.3 1 noname 0.0325 34 C21 -4.0177 4.0466 -11.9384 C.3 1 noname 0.0325 35 C22 -5.7397 6.3430 -18.8798 C.3 1 noname 0.0353 36 C23 -3.8662 4.8737 -19.8639 C.3 1 noname 0.0034 37 C24 -6.5034 5.5915 -17.7441 C.3 1 noname 0.0843 38 C25 -2.0822 1.8682 -11.8988 C.3 1 noname 0.0713 39 C26 -3.9077 2.8618 -10.8967 C.3 1 noname 0.0713 40 C27 -3.3985 5.5399 -21.1595 C.3 1 noname -0.0519 41 C28 -7.9997 5.8924 -17.8500 C.3 1 noname -0.0342 42 C29 -6.2419 4.1094 -18.0195 C.3 1 noname -0.0342 43 O4 -3.4797 1.6608 -11.5868 O.3 1 noname -0.3721 44 C30 -1.5370 2.3851 -10.5550 C.3 1 noname -0.0229 45 C31 -2.7616 3.0405 -9.8815 C.3 1 noname -0.0229 46 H1 5.0940 10.5987 -24.0447 H 1 noname 0.0660 47 H2 4.1483 8.3246 -20.0975 H 1 noname 0.1386 48 H3 0.9948 9.0380 -21.7290 H 1 noname 0.0640 49 H4 0.8163 10.2392 -23.8913 H 1 noname 0.0629 50 H5 3.1373 7.2539 -18.3035 H 1 noname 0.1385 51 H6 2.1004 5.3189 -17.1702 H 1 noname 0.0639 52 H7 -0.1033 8.5940 -18.8637 H 1 noname 0.0639 53 H8 0.0508 4.5385 -16.0123 H 1 noname 0.0630 54 H9 -2.1529 7.8136 -17.7058 H 1 noname 0.0630 55 H10 -2.0399 2.3841 -14.0018 H 1 noname 0.0462 56 H11 -1.1323 3.5687 -12.8455 H 1 noname 0.0462 57 H12 -3.6410 4.9468 -11.4528 H 1 noname 0.0462 58 H13 -5.0275 4.0305 -12.3485 H 1 noname 0.0462 59 H14 -5.6553 7.3891 -18.5856 H 1 noname 0.0465 60 H15 -6.2115 6.0793 -19.8263 H 1 noname 0.0465 61 H16 -2.9937 4.4528 -19.3642 H 1 noname 0.0433 62 H17 -4.7199 4.2377 -20.0979 H 1 noname 0.0433 63 H18 -1.5789 0.9588 -12.2271 H 1 noname 0.0616 64 H19 -4.8819 2.7536 -10.4198 H 1 noname 0.0616 65 H20 -3.1355 4.7729 -21.8880 H 1 noname 0.0243 66 H21 -4.2005 6.1606 -21.5589 H 1 noname 0.0243 67 H22 -2.5263 6.1606 -20.9545 H 1 noname 0.0243 68 H23 -8.4248 5.9779 -16.8500 H 1 noname 0.0260 69 H24 -8.1447 6.8294 -18.3878 H 1 noname 0.0260 70 H25 -8.4956 5.0843 -18.3878 H 1 noname 0.0260 71 H26 -6.1477 3.5752 -17.0740 H 1 noname 0.0260 72 H27 -7.0723 3.6939 -18.5903 H 1 noname 0.0260 73 H28 -5.3194 4.0031 -18.5903 H 1 noname 0.0260 74 H29 -1.2468 1.5212 -9.9571 H 1 noname 0.0294 75 H30 -0.8106 3.1693 -10.7680 H 1 noname 0.0294 76 H31 -2.5608 4.1081 -9.7912 H 1 noname 0.0294 77 H32 -3.0078 2.4554 -8.9955 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 1 14 10 14 1 15 10 15 1 16 12 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 1 28 24 27 2 29 25 28 2 30 25 29 1 31 26 30 2 32 26 31 1 33 27 32 1 34 27 28 1 35 29 33 1 36 29 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 34 39 1 42 35 37 1 43 36 40 1 44 37 41 1 45 37 42 1 46 38 43 1 47 38 44 1 48 39 45 1 49 39 43 1 50 44 45 1 51 4 46 1 52 5 47 1 53 6 48 1 54 9 49 1 55 12 50 1 56 17 51 1 57 18 52 1 58 19 53 1 59 20 54 1 60 33 55 1 61 33 56 1 62 34 57 1 63 34 58 1 64 35 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 38 63 1 69 39 64 1 70 40 65 1 71 40 66 1 72 40 67 1 73 41 68 1 74 41 69 1 75 41 70 1 76 42 71 1 77 42 72 1 78 42 73 1 79 44 74 1 80 44 75 1 81 45 76 1 82 45 77 1 @SUBSTRUCTURE 1 noname 1