@MOLECULE 118796427 72 77 1 SMALL USER_CHARGES @ATOM 1 F1 4.9497 -3.1434 2.6446 F 1 noname -0.1692 2 O1 -7.1759 -2.2755 -1.3926 O.3 1 noname -0.3810 3 O2 -4.7172 2.3956 -2.2033 O.3 1 noname -0.3926 4 O3 -9.1407 -0.6062 -1.9563 O.2 1 noname -0.2780 5 O4 -9.7026 -3.1415 -4.1883 O.3 1 noname -0.3883 6 N1 0.6629 0.3320 2.1827 N.3 1 noname -0.0081 7 N2 0.4091 1.3449 2.9691 N.2 1 noname -0.2898 8 C1 -6.2095 -0.4617 -2.6803 C.3 1 noname 0.0097 9 C2 -4.8643 -1.2841 -2.6430 C.3 1 noname -0.0256 10 C3 -3.5538 -0.4505 -2.6544 C.3 1 noname -0.0131 11 C4 -3.6251 0.3801 -1.2776 C.3 1 noname 0.0012 12 C5 -7.2063 -1.6989 -2.7259 C.3 1 noname 0.1334 13 C6 -6.1973 0.5104 -1.4288 C.3 1 noname -0.0178 14 C7 -4.9871 -2.3738 -3.6917 C.3 1 noname -0.0434 15 C8 -6.4928 -2.7319 -3.7247 C.3 1 noname -0.0071 16 C9 -4.8680 1.3367 -1.2573 C.3 1 noname 0.0590 17 C10 -2.1912 0.8935 -0.8753 C.3 1 noname 0.0028 18 C11 -6.4828 0.4903 -3.9080 C.3 1 noname -0.0560 19 C12 -2.3934 -1.3656 -2.8864 C.2 1 noname -0.0671 20 C13 -1.2616 -0.3030 -0.8838 C.2 1 noname -0.0377 21 C14 -2.2917 1.6616 0.5200 C.3 1 noname 0.0313 22 C15 -8.6621 -1.3541 -2.8458 C.2 1 noname 0.1743 23 C16 -6.7583 -2.8317 -5.2760 C.3 1 noname -0.0593 24 C17 -1.3646 -1.2952 -1.9708 C.2 1 noname -0.0539 25 C18 -1.6152 1.9246 -1.9013 C.3 1 noname -0.0548 26 C19 -1.1328 1.3951 1.3885 C.2 1 noname 0.0084 27 C20 -0.3508 -0.4521 0.0920 C.2 1 noname -0.0259 28 C21 -9.5941 -1.7391 -3.9303 C.3 1 noname 0.1047 29 C22 -0.2474 0.3585 1.1784 C.2 1 noname -0.0640 30 C23 -0.3899 -2.3932 -2.1965 C.3 1 noname -0.0398 31 C24 -0.6752 2.0170 2.5338 C.2 1 noname 0.0241 32 C25 1.7045 -0.5672 2.3566 C.2 1 noname -0.0161 33 C26 2.9516 -0.1144 2.8445 C.2 1 noname -0.0283 34 C27 1.5937 -1.9513 2.0453 C.2 1 noname -0.0283 35 C28 4.0467 -0.9919 2.9690 C.2 1 noname -0.0054 36 C29 2.7077 -2.8053 2.0617 C.2 1 noname -0.0054 37 C30 3.9327 -2.3322 2.5553 C.2 1 noname 0.0001 38 H1 -4.8157 -1.8697 -1.7121 H 1 noname 0.0315 39 H2 -3.5579 0.2455 -3.5011 H 1 noname 0.0353 40 H3 -3.8411 -0.3402 -0.4764 H 1 noname 0.0344 41 H4 -7.0343 1.2142 -1.4694 H 1 noname 0.0300 42 H5 -6.3456 -0.0697 -0.5167 H 1 noname 0.0300 43 H6 -4.5679 -1.9197 -4.6007 H 1 noname 0.0274 44 H7 -4.3815 -3.2604 -3.4664 H 1 noname 0.0274 45 H8 -6.6140 -3.7247 -3.2797 H 1 noname 0.0334 46 H9 -4.9506 1.8331 -0.2918 H 1 noname 0.0603 47 H10 -7.4510 0.9874 -3.7833 H 1 noname 0.0237 48 H11 -6.5192 -0.0174 -4.8551 H 1 noname 0.0237 49 H12 -5.7299 1.2613 -4.0197 H 1 noname 0.0237 50 H13 -2.3901 -2.0195 -3.6358 H 1 noname 0.0581 51 H14 -3.1761 1.3601 1.0871 H 1 noname 0.0326 52 H15 -2.3731 2.7438 0.3764 H 1 noname 0.0326 53 H16 -6.1250 -3.6517 -5.6429 H 1 noname 0.0234 54 H17 -7.7940 -2.9930 -5.5769 H 1 noname 0.0234 55 H18 -6.3630 -1.9434 -5.7750 H 1 noname 0.0234 56 H19 -0.6220 2.2449 -1.5789 H 1 noname 0.0240 57 H20 -2.2458 2.8111 -1.9492 H 1 noname 0.0240 58 H21 -1.5344 1.5179 -2.9089 H 1 noname 0.0240 59 H22 -7.7943 -3.0318 -1.3868 H 1 noname 0.2115 60 H23 -5.5416 2.9238 -2.1515 H 1 noname 0.2104 61 H24 0.2900 -1.1675 0.0369 H 1 noname 0.0646 62 H25 -10.6065 -1.4177 -3.6654 H 1 noname 0.0647 63 H26 -9.3083 -1.1884 -4.8270 H 1 noname 0.0647 64 H27 -0.8875 -3.3602 -2.0638 H 1 noname 0.0279 65 H28 0.0069 -2.3384 -3.2106 H 1 noname 0.0279 66 H29 0.4796 -2.4190 -1.5542 H 1 noname 0.0279 67 H30 -1.0904 2.8420 2.9657 H 1 noname 0.0860 68 H31 -8.7994 -3.4914 -4.2460 H 1 noname 0.2106 69 H32 3.0710 0.8661 3.1078 H 1 noname 0.0644 70 H33 0.6962 -2.3669 1.7950 H 1 noname 0.0644 71 H34 4.9262 -0.6497 3.3573 H 1 noname 0.0653 72 H35 2.6171 -3.7685 1.7265 H 1 noname 0.0653 @BOND 1 1 37 1 2 12 2 1 3 2 59 1 4 16 3 1 5 3 60 1 6 4 22 2 7 5 28 1 8 5 68 1 9 6 7 1 10 6 29 1 11 6 32 1 12 7 31 2 13 8 9 1 14 8 12 1 15 8 13 1 16 8 18 1 17 9 10 1 18 9 14 1 19 9 38 1 20 10 11 1 21 10 19 1 22 10 39 1 23 11 16 1 24 11 17 1 25 11 40 1 26 12 15 1 27 12 22 1 28 13 16 1 29 13 41 1 30 13 42 1 31 14 15 1 32 14 43 1 33 14 44 1 34 15 23 1 35 15 45 1 36 16 46 1 37 17 20 1 38 17 21 1 39 17 25 1 40 18 47 1 41 18 48 1 42 18 49 1 43 19 24 2 44 19 50 1 45 20 24 1 46 20 27 2 47 21 26 1 48 21 51 1 49 21 52 1 50 22 28 1 51 23 53 1 52 23 54 1 53 23 55 1 54 24 30 1 55 25 56 1 56 25 57 1 57 25 58 1 58 26 29 2 59 26 31 1 60 27 29 1 61 27 61 1 62 28 62 1 63 28 63 1 64 30 64 1 65 30 65 1 66 30 66 1 67 31 67 1 68 32 33 2 69 32 34 1 70 33 35 1 71 33 69 1 72 34 36 2 73 34 70 1 74 35 37 2 75 35 71 1 76 36 37 1 77 36 72 1 @SUBSTRUCTURE 1 noname 1