@MOLECULE 27811 83 88 1 SMALL USER_CHARGES @ATOM 1 F1 7.7808 3.2640 -10.7827 F 1 noname -0.1571 2 C1 7.9097 2.7095 -9.6128 C.2 1 noname 0.0553 3 C2 8.4918 3.4329 -8.5171 C.2 1 noname 0.0337 4 C3 7.4745 1.3642 -9.3881 C.2 1 noname -0.0192 5 C4 8.6311 2.8036 -7.2413 C.2 1 noname 0.0212 6 C5 8.9192 4.7433 -8.6971 C.2 1 noname 0.0253 7 C6 7.5887 0.7149 -8.1191 C.2 1 noname -0.0342 8 N1 9.1970 3.5509 -6.2346 N.3 1 noname 0.0167 9 C7 8.1644 1.4448 -7.0442 C.2 1 noname -0.0484 10 O1 8.3486 5.4776 -9.5323 O.2 1 noname -0.2930 11 N2 9.9428 5.2193 -7.9751 N.3 1 noname -0.0844 12 C8 9.5102 3.0651 -4.9994 C.2 1 noname 0.0396 13 N3 10.3084 1.9594 -4.9075 N.2 1 noname -0.2667 14 C9 8.8409 3.4929 -3.8392 C.2 1 noname -0.0557 15 C10 10.4109 1.2220 -3.7690 C.2 1 noname 0.0797 16 C11 8.9648 2.7233 -2.6834 C.2 1 noname 0.0844 17 C12 7.9583 4.5286 -3.5728 C.2 1 noname -0.0345 18 N4 9.7336 1.6102 -2.6503 N.2 1 noname -0.2574 19 N5 10.9151 -0.0517 -3.8504 N.3 1 noname 0.0405 20 N6 8.1748 3.2430 -1.7310 N.3 1 noname -0.0098 21 C13 7.5663 4.3317 -2.2446 C.2 1 noname -0.1073 22 C14 10.1542 -1.1398 -4.2176 C.2 1 noname 0.0066 23 C15 10.7440 -2.4459 -4.2934 C.2 1 noname 0.0033 24 C16 8.7745 -0.9758 -4.5294 C.2 1 noname -0.0178 25 O2 12.0497 -2.5952 -3.9847 O.3 1 noname -0.2741 26 C17 9.9874 -3.5931 -4.6866 C.2 1 noname -0.0186 27 C18 8.0155 -2.0961 -4.9208 C.2 1 noname -0.0276 28 C19 12.1797 -2.8698 -2.5975 C.3 1 noname 0.0424 29 C20 8.6296 -3.3659 -4.9980 C.2 1 noname -0.0371 30 N7 6.7180 -2.1889 -5.2219 N.3 1 noname -0.1324 31 C21 7.6504 -4.3670 -5.4205 C.3 1 noname -0.0125 32 C22 5.7850 -1.1032 -5.0055 C.2 1 noname 0.1336 33 C23 6.3794 -3.5155 -5.6136 C.3 1 noname 0.0149 34 O3 5.9206 -0.2738 -4.0802 O.2 1 noname -0.2741 35 C24 4.6343 -1.0495 -5.9843 C.3 1 noname 0.0345 36 C25 3.9517 0.3044 -5.9161 C.3 1 noname 0.0066 37 N8 3.0144 0.3965 -7.0587 N.3 1 noname -0.3002 38 C26 2.0058 1.4435 -6.7030 C.3 1 noname 0.0111 39 C27 3.6534 0.4879 -8.4260 C.3 1 noname 0.0111 40 C28 1.4948 2.3908 -7.8415 C.3 1 noname 0.0113 41 C29 3.8063 1.9302 -8.9990 C.3 1 noname 0.0113 42 N9 2.5195 2.6946 -8.9026 N.3 1 noname -0.2983 43 C30 2.8029 4.1288 -8.9100 C.3 1 noname 0.0041 44 C31 1.5162 4.9014 -9.2075 C.3 1 noname -0.0498 45 C32 3.3452 4.5486 -7.5423 C.3 1 noname -0.0498 46 H1 7.0373 0.8104 -10.2189 H 1 noname 0.0653 47 H2 7.2459 -0.3097 -7.9749 H 1 noname 0.0624 48 H3 9.3966 4.5244 -6.4151 H 1 noname 0.1357 49 H4 8.2480 0.9630 -6.0700 H 1 noname 0.0639 50 H5 10.6974 4.6056 -7.7031 H 1 noname 0.1274 51 H6 9.9597 6.1918 -7.7031 H 1 noname 0.1274 52 H7 7.6437 5.3193 -4.2540 H 1 noname 0.0644 53 H8 11.8903 -0.1949 -3.6301 H 1 noname 0.1374 54 H9 8.0589 2.8800 -0.7957 H 1 noname 0.1537 55 H10 6.8710 4.9515 -1.6785 H 1 noname 0.0789 56 H11 8.3009 0.0040 -4.4686 H 1 noname 0.0657 57 H12 10.4235 -4.5903 -4.7461 H 1 noname 0.0654 58 H13 12.1945 -3.9483 -2.4405 H 1 noname 0.0535 59 H14 13.1084 -2.4359 -2.2268 H 1 noname 0.0535 60 H15 11.3362 -2.4359 -2.0606 H 1 noname 0.0535 61 H16 7.9713 -4.7524 -6.3883 H 1 noname 0.0330 62 H17 7.4979 -5.0503 -4.5851 H 1 noname 0.0330 63 H18 5.6215 -3.8551 -4.9077 H 1 noname 0.0443 64 H19 6.1502 -3.4674 -6.6781 H 1 noname 0.0443 65 H20 5.0697 -1.1308 -6.9803 H 1 noname 0.0374 66 H21 3.9047 -1.7855 -5.6467 H 1 noname 0.0374 67 H22 3.3451 0.3213 -5.0106 H 1 noname 0.0435 68 H23 4.7154 1.0658 -6.0747 H 1 noname 0.0435 69 H24 1.1366 0.8713 -6.3787 H 1 noname 0.0443 70 H25 2.5313 2.0846 -5.9952 H 1 noname 0.0443 71 H26 4.6659 0.1088 -8.2874 H 1 noname 0.0443 72 H27 2.9638 -0.0305 -9.0922 H 1 noname 0.0443 73 H28 0.7032 1.8509 -8.3611 H 1 noname 0.0444 74 H29 1.2822 3.3514 -7.3724 H 1 noname 0.0444 75 H30 4.5109 2.4573 -8.3556 H 1 noname 0.0444 76 H31 4.0108 1.8311 -10.0651 H 1 noname 0.0444 77 H32 3.5455 4.3036 -9.6885 H 1 noname 0.0461 78 H33 1.0394 5.1877 -8.2701 H 1 noname 0.0246 79 H34 1.7545 5.7964 -9.7822 H 1 noname 0.0246 80 H35 0.8382 4.2704 -9.7822 H 1 noname 0.0246 81 H36 3.5779 3.6601 -6.9554 H 1 noname 0.0246 82 H37 4.2493 5.1424 -7.6766 H 1 noname 0.0246 83 H38 2.5947 5.1424 -7.0205 H 1 noname 0.0246 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 18 1 22 17 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 26 29 2 32 27 30 1 33 27 29 1 34 29 31 1 35 30 32 1 36 30 33 1 37 31 33 1 38 32 34 2 39 32 35 1 40 35 36 1 41 36 37 1 42 37 38 1 43 37 39 1 44 38 40 1 45 39 41 1 46 40 42 1 47 41 42 1 48 42 43 1 49 43 44 1 50 43 45 1 51 4 46 1 52 7 47 1 53 8 48 1 54 9 49 1 55 11 50 1 56 11 51 1 57 17 52 1 58 19 53 1 59 20 54 1 60 21 55 1 61 24 56 1 62 26 57 1 63 28 58 1 64 28 59 1 65 28 60 1 66 31 61 1 67 31 62 1 68 33 63 1 69 33 64 1 70 35 65 1 71 35 66 1 72 36 67 1 73 36 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 40 73 1 79 40 74 1 80 41 75 1 81 41 76 1 82 43 77 1 83 44 78 1 84 44 79 1 85 44 80 1 86 45 81 1 87 45 82 1 88 45 83 1 @SUBSTRUCTURE 1 noname 1