@MOLECULE 178386 89 94 1 SMALL USER_CHARGES @ATOM 1 F1 5.9835 -1.6808 -1.0264 F 1 noname -0.1579 2 C1 4.7606 -1.7770 -1.4600 C.2 1 noname 0.0542 3 C2 4.4137 -2.7331 -2.4865 C.2 1 noname 0.0417 4 C3 3.7470 -0.9534 -0.9405 C.2 1 noname 0.0296 5 N1 5.2802 -3.6564 -2.9771 N.3 1 noname -0.1113 6 C4 3.1078 -2.8347 -3.0463 C.2 1 noname -0.0111 7 C5 2.4166 -1.0632 -1.4777 C.2 1 noname -0.0137 8 C6 6.1904 -4.2346 -2.0778 C.2 1 noname 0.1223 9 C7 2.0992 -1.9776 -2.5340 C.2 1 noname -0.0241 10 C8 1.4171 -0.1976 -0.9325 C.2 1 noname 0.0740 11 O1 6.0473 -4.0145 -0.8557 O.2 1 noname -0.2541 12 N2 7.2427 -5.0407 -2.4903 N.3 1 noname -0.1242 13 N3 1.8521 1.0369 -0.6031 N.2 1 noname -0.2345 14 C9 0.0529 -0.5057 -0.6437 C.2 1 noname 0.0432 15 C10 8.2402 -5.3718 -1.6378 C.2 1 noname -0.0218 16 C11 1.1341 2.0029 0.0206 C.2 1 noname 0.1043 17 C12 -0.5677 -1.8291 -0.9170 C.2 1 noname 0.0385 18 C13 -0.7175 0.5014 0.0105 C.2 1 noname 0.1077 19 C14 9.1636 -6.2391 -2.2399 C.2 1 noname 0.0190 20 C15 8.4236 -4.9150 -0.2741 C.2 1 noname -0.0182 21 N4 -0.1566 1.7031 0.3122 N.2 1 noname -0.2057 22 N5 1.7866 3.1577 0.3877 N.3 1 noname -0.0512 23 O2 -0.7734 -2.2883 -2.0613 O.2 1 noname -0.2883 24 N6 -0.9103 -2.5321 0.3370 N.3 1 noname -0.0608 25 O3 -2.0302 0.3250 0.3827 O.3 1 noname -0.2253 26 N7 10.2102 -6.6398 -1.4614 N.2 1 noname -0.2576 27 C16 9.5138 -5.3436 0.4972 C.2 1 noname -0.0260 28 C17 1.7482 3.7293 1.7575 C.3 1 noname 0.0380 29 C18 2.6166 3.7733 -0.6409 C.3 1 noname 0.0299 30 C19 -2.1911 -2.0876 0.9309 C.3 1 noname 0.0353 31 C20 -0.0960 -3.5294 0.9118 C.3 1 noname 0.0034 32 C21 -2.1922 -0.6278 1.4553 C.3 1 noname 0.0843 33 C22 10.4007 -6.2602 -0.1542 C.2 1 noname 0.0251 34 C23 3.0966 4.4356 2.1263 C.3 1 noname 0.0625 35 C24 1.5167 2.7400 2.9235 C.3 1 noname -0.0468 36 C25 4.0655 3.9583 -0.0901 C.3 1 noname 0.0600 37 C26 0.8994 -2.8817 1.8765 C.3 1 noname -0.0519 38 C27 -3.5055 -0.3507 2.1897 C.3 1 noname -0.0342 39 C28 -0.9758 -0.4808 2.3717 C.3 1 noname -0.0342 40 N8 11.4033 -6.8903 0.5218 N.3 1 noname -0.0984 41 O4 4.1777 3.8419 1.3577 O.3 1 noname -0.3783 42 C29 12.7212 -6.3244 0.7684 C.3 1 noname 0.0173 43 C30 11.1331 -8.2499 0.9609 C.3 1 noname 0.0173 44 C31 13.8484 -7.2791 0.2826 C.3 1 noname 0.0112 45 C32 12.1251 -9.2405 0.2196 C.3 1 noname 0.0112 46 N9 13.4314 -8.6324 -0.1820 N.3 1 noname -0.3037 47 C33 14.5103 -9.5871 0.0669 C.3 1 noname -0.0132 48 H1 3.9861 -0.2493 -0.1435 H 1 noname 0.0660 49 H2 5.2494 -3.8998 -3.9569 H 1 noname 0.1386 50 H3 2.8871 -3.5462 -3.8420 H 1 noname 0.0640 51 H4 1.0916 -2.0212 -2.9475 H 1 noname 0.0630 52 H5 7.2836 -5.3954 -3.4351 H 1 noname 0.1385 53 H6 9.0717 -6.5869 -3.2688 H 1 noname 0.0857 54 H7 7.7170 -4.2253 0.1875 H 1 noname 0.0641 55 H8 9.6599 -4.9930 1.5190 H 1 noname 0.0656 56 H9 0.8775 4.3732 1.6332 H 1 noname 0.0493 57 H10 2.6565 3.0518 -1.4570 H 1 noname 0.0459 58 H11 2.1914 4.7628 -0.8085 H 1 noname 0.0459 59 H12 -2.9047 -2.1222 0.1077 H 1 noname 0.0465 60 H13 -2.3306 -2.7298 1.8005 H 1 noname 0.0465 61 H14 -0.7734 -4.1557 1.4923 H 1 noname 0.0433 62 H15 0.4653 -3.9577 0.0813 H 1 noname 0.0433 63 H16 3.0376 5.4718 1.7933 H 1 noname 0.0582 64 H17 3.3223 4.2101 3.1686 H 1 noname 0.0582 65 H18 1.5903 1.7177 2.5527 H 1 noname 0.0247 66 H19 2.2713 2.9025 3.6932 H 1 noname 0.0247 67 H20 0.5254 2.9025 3.3466 H 1 noname 0.0247 68 H21 4.6616 3.1309 -0.4749 H 1 noname 0.0580 69 H22 4.3589 4.9864 -0.3023 H 1 noname 0.0580 70 H23 0.5927 -3.0813 2.9032 H 1 noname 0.0243 71 H24 1.8927 -3.2971 1.7067 H 1 noname 0.0243 72 H25 0.9219 -1.8052 1.7067 H 1 noname 0.0243 73 H26 -3.3347 -0.3867 3.2656 H 1 noname 0.0260 74 H27 -3.8749 0.6368 1.9133 H 1 noname 0.0260 75 H28 -4.2424 -1.1048 1.9133 H 1 noname 0.0260 76 H29 -1.2980 -0.5197 3.4122 H 1 noname 0.0260 77 H30 -0.2746 -1.2925 2.1778 H 1 noname 0.0260 78 H31 -0.4883 0.4746 2.1778 H 1 noname 0.0260 79 H32 12.7648 -5.4251 0.1540 H 1 noname 0.0448 80 H33 12.8002 -6.2479 1.8529 H 1 noname 0.0448 81 H34 11.3687 -8.2618 2.0251 H 1 noname 0.0448 82 H35 10.1189 -8.4656 0.6248 H 1 noname 0.0448 83 H36 14.2784 -6.8112 -0.6030 H 1 noname 0.0443 84 H37 14.4738 -7.4745 1.1537 H 1 noname 0.0443 85 H38 12.3940 -10.0136 0.9394 H 1 noname 0.0443 86 H39 11.6506 -9.5143 -0.7227 H 1 noname 0.0443 87 H40 14.6474 -9.7084 1.1415 H 1 noname 0.0394 88 H41 14.2542 -10.5488 -0.3775 H 1 noname 0.0394 89 H42 15.4337 -9.2158 -0.3775 H 1 noname 0.0394 @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 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 36 41 1 46 40 42 1 47 40 43 1 48 42 44 1 49 43 45 1 50 44 46 1 51 45 46 1 52 46 47 1 53 4 48 1 54 5 49 1 55 6 50 1 56 9 51 1 57 12 52 1 58 19 53 1 59 20 54 1 60 27 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 72 35 67 1 73 36 68 1 74 36 69 1 75 37 70 1 76 37 71 1 77 37 72 1 78 38 73 1 79 38 74 1 80 38 75 1 81 39 76 1 82 39 77 1 83 39 78 1 84 42 79 1 85 42 80 1 86 43 81 1 87 43 82 1 88 44 83 1 89 44 84 1 90 45 85 1 91 45 86 1 92 47 87 1 93 47 88 1 94 47 89 1 @SUBSTRUCTURE 1 noname 1