@MOLECULE 71587829 81 85 1 SMALL USER_CHARGES @ATOM 1 F1 1.8928 9.0426 6.0645 F 1 noname -0.1642 2 O1 -6.0212 8.3244 3.3467 O.2 1 noname -0.2945 3 O2 -3.5264 9.9063 3.5311 O.2 1 noname -0.2939 4 O3 -1.6466 7.6830 2.8855 O.2 1 noname -0.2696 5 O4 -3.3177 4.5617 1.2955 O.3 1 noname -0.2190 6 O5 -2.1394 7.3581 -4.2764 O.3 1 noname -0.2190 7 O6 -2.6059 3.9041 -0.7376 O.2 1 noname -0.2595 8 O7 -2.6609 9.4323 -3.5707 O.2 1 noname -0.2595 9 N1 -5.3502 6.2299 4.3042 N.3 1 noname -0.0764 10 N2 -1.6090 9.4686 4.8650 N.3 1 noname -0.0681 11 N3 -6.2121 8.2645 9.0871 N.3 1 noname -0.0211 12 N4 -4.4958 9.6530 9.3510 N.2 1 noname -0.2219 13 N5 -1.4559 9.2452 1.2867 N.3 1 noname -0.1324 14 C1 -6.6796 4.5253 3.2327 C.3 1 noname -0.0283 15 C2 -7.0485 4.1499 1.7836 C.3 1 noname -0.0492 16 C3 -7.8965 4.5803 4.2012 C.3 1 noname -0.0492 17 C4 -7.2603 2.6311 1.6412 C.3 1 noname -0.0530 18 C5 -8.5805 3.2362 4.5390 C.3 1 noname -0.0530 19 C6 -9.4102 2.6799 3.3580 C.3 1 noname -0.0533 20 C7 -8.6544 2.1251 2.1129 C.3 1 noname -0.0533 21 C8 -6.0981 5.9168 3.1094 C.3 1 noname 0.0058 22 C9 -5.5470 7.6704 4.3006 C.2 1 noname 0.0229 23 C10 -5.1108 8.2446 5.5731 C.2 1 noname 0.0358 24 C11 -3.9592 9.1080 5.7408 C.2 1 noname 0.0379 25 C12 -5.9620 7.8782 6.6535 C.2 1 noname 0.0136 26 C13 -5.6113 8.4213 7.8966 C.2 1 noname -0.0345 27 C14 -3.6605 9.6569 7.0184 C.2 1 noname 0.0379 28 C15 -3.0631 9.5240 4.6273 C.2 1 noname 0.0253 29 C16 -0.9747 9.8198 3.5936 C.3 1 noname 0.0925 30 C17 -4.5243 9.2801 8.0620 C.2 1 noname 0.0273 31 C18 0.5462 9.7855 3.7559 C.3 1 noname -0.0006 32 C19 -1.3766 8.8615 2.5682 C.2 1 noname 0.1382 33 C20 0.9481 10.7438 4.7814 C.2 1 noname -0.0015 34 C21 -5.5220 9.0269 9.9595 C.2 1 noname -0.0385 35 C22 1.6210 10.3062 5.9161 C.2 1 noname 0.0274 36 C23 0.6577 12.0939 4.6229 C.2 1 noname -0.0402 37 C24 -1.8247 8.3656 0.3455 C.2 1 noname 0.0160 38 C25 2.0036 11.2186 6.8925 C.2 1 noname -0.0074 39 C26 1.0403 13.0063 5.5992 C.2 1 noname -0.0629 40 C27 1.7132 12.5687 6.7340 C.2 1 noname -0.0451 41 C28 -1.9070 8.7636 -0.9837 C.2 1 noname 0.0412 42 C29 -2.1250 7.0551 0.6984 C.2 1 noname 0.0412 43 C30 -2.2895 7.8512 -1.9600 C.2 1 noname 0.0234 44 C31 -2.5076 6.1427 -0.2779 C.2 1 noname 0.0234 45 C32 -2.5898 6.5407 -1.6071 C.2 1 noname 0.0458 46 C33 -2.8079 4.8322 0.0750 C.2 1 noname 0.0869 47 C34 -2.3718 8.2492 -3.2893 C.2 1 noname 0.0869 48 H1 -5.9840 3.7939 3.6443 H 1 noname 0.0316 49 H2 -7.9599 4.6726 1.4936 H 1 noname 0.0270 50 H3 -6.1991 4.4174 1.1550 H 1 noname 0.0270 51 H4 -8.6384 5.2782 3.8132 H 1 noname 0.0270 52 H5 -7.4908 4.9386 5.1474 H 1 noname 0.0270 53 H6 -7.0991 2.3374 0.6039 H 1 noname 0.0267 54 H7 -6.4844 2.1606 2.2451 H 1 noname 0.0267 55 H8 -9.2261 3.3653 5.4077 H 1 noname 0.0267 56 H9 -7.7863 2.5367 4.7997 H 1 noname 0.0267 57 H10 -9.3345 2.0879 1.2618 H 1 noname 0.0266 58 H11 -8.4535 1.0802 2.3491 H 1 noname 0.0266 59 H12 -10.1354 3.4286 3.0390 H 1 noname 0.0266 60 H13 -9.9858 1.8326 3.7307 H 1 noname 0.0266 61 H14 -6.9057 6.6385 2.9867 H 1 noname 0.0435 62 H15 -5.4252 6.0216 2.2583 H 1 noname 0.0435 63 H16 -4.8662 5.6566 4.9189 H 1 noname 0.1313 64 H17 -6.7682 7.2652 6.5317 H 1 noname 0.0651 65 H18 -2.8701 10.2840 7.1681 H 1 noname 0.0654 66 H19 -1.2859 10.8214 3.2968 H 1 noname 0.0570 67 H20 -1.1626 9.2445 5.6965 H 1 noname 0.1322 68 H21 0.8574 8.7839 4.0527 H 1 noname 0.0338 69 H22 1.0186 10.0470 2.8090 H 1 noname 0.0338 70 H23 -6.9866 7.7135 9.2807 H 1 noname 0.1537 71 H24 -5.7474 9.1177 10.9501 H 1 noname 0.1013 72 H25 -1.2463 10.1597 1.0404 H 1 noname 0.1371 73 H26 0.1639 12.4150 3.7902 H 1 noname 0.0626 74 H27 2.4974 10.8975 7.7252 H 1 noname 0.0653 75 H28 0.8272 13.9970 5.4829 H 1 noname 0.0622 76 H29 1.9940 13.2383 7.4504 H 1 noname 0.0623 77 H30 -1.6866 9.7253 -1.2427 H 1 noname 0.0647 78 H31 -2.0646 6.7630 1.6739 H 1 noname 0.0647 79 H32 -2.8706 5.8712 -2.3236 H 1 noname 0.0639 80 H33 -3.1332 3.6997 1.7235 H 1 noname 0.2216 81 H34 -2.5903 7.4559 -5.1410 H 1 noname 0.2216 @BOND 1 1 35 1 2 2 22 2 3 3 28 2 4 4 32 2 5 5 46 1 6 5 80 1 7 6 47 1 8 6 81 1 9 7 46 2 10 8 47 2 11 9 21 1 12 9 22 1 13 9 63 1 14 10 28 1 15 29 10 1 16 10 67 1 17 11 26 1 18 11 34 1 19 11 70 1 20 12 30 1 21 12 34 2 22 13 32 1 23 13 37 1 24 13 72 1 25 14 15 1 26 14 16 1 27 14 21 1 28 14 48 1 29 15 17 1 30 15 49 1 31 15 50 1 32 16 18 1 33 16 51 1 34 16 52 1 35 17 20 1 36 17 53 1 37 17 54 1 38 18 19 1 39 18 55 1 40 18 56 1 41 19 20 1 42 19 59 1 43 19 60 1 44 20 57 1 45 20 58 1 46 21 61 1 47 21 62 1 48 22 23 1 49 23 24 1 50 23 25 2 51 24 27 2 52 24 28 1 53 25 26 1 54 25 64 1 55 26 30 2 56 27 30 1 57 27 65 1 58 29 31 1 59 29 32 1 60 29 66 1 61 31 33 1 62 31 68 1 63 31 69 1 64 33 35 1 65 33 36 2 66 34 71 1 67 35 38 2 68 36 39 1 69 36 73 1 70 37 41 2 71 37 42 1 72 38 40 1 73 38 74 1 74 39 40 2 75 39 75 1 76 40 76 1 77 41 43 1 78 41 77 1 79 42 44 2 80 42 78 1 81 43 45 2 82 43 47 1 83 44 45 1 84 44 46 1 85 45 79 1 @SUBSTRUCTURE 1 noname 1