@MOLECULE 178427 80 84 1 SMALL USER_CHARGES @ATOM 1 F1 8.8508 -1.5404 2.1433 F 1 noname -0.1579 2 C1 8.0956 -1.5914 3.2014 C.2 1 noname 0.0542 3 C2 7.2617 -2.7251 3.4576 C.2 1 noname 0.0417 4 C3 8.0738 -0.5141 4.1452 C.2 1 noname 0.0296 5 N1 7.2984 -3.7573 2.6038 N.3 1 noname -0.1114 6 C4 6.3908 -2.8002 4.5885 C.2 1 noname -0.0111 7 C5 7.2461 -0.5890 5.3332 C.2 1 noname -0.0137 8 C6 8.4251 -4.0317 1.9324 C.2 1 noname 0.1219 9 C7 6.3834 -1.7138 5.5076 C.2 1 noname -0.0241 10 C8 7.2967 0.4233 6.3610 C.2 1 noname 0.0740 11 O1 9.4419 -3.3248 2.1026 O.2 1 noname -0.2542 12 N2 8.4619 -5.0638 1.0787 N.3 1 noname -0.1240 13 N3 7.5602 1.6540 5.9113 N.2 1 noname -0.2345 14 C9 7.1390 0.3183 7.7759 C.2 1 noname 0.0432 15 C10 9.5886 -5.3382 0.4073 C.2 1 noname -0.0109 16 C11 7.6490 2.7804 6.6453 C.2 1 noname 0.1043 17 C12 6.8942 -0.9732 8.4458 C.2 1 noname 0.0385 18 C13 7.3049 1.4851 8.5825 C.2 1 noname 0.1077 19 C14 9.6267 -6.4089 -0.4783 C.2 1 noname -0.0013 20 C15 10.7193 -4.5522 0.5965 C.2 1 noname -0.0436 21 N4 7.5193 2.6915 7.9893 N.2 1 noname -0.2057 22 N5 7.8670 3.9157 5.9641 N.3 1 noname -0.0512 23 O2 5.8173 -1.6070 8.4120 O.2 1 noname -0.2883 24 N6 8.1081 -1.4045 9.1606 N.3 1 noname -0.0608 25 O3 7.3030 1.4644 9.9699 O.3 1 noname -0.2253 26 C16 10.7955 -6.6935 -1.1748 C.2 1 noname 0.0096 27 C17 11.8881 -4.8368 -0.1000 C.2 1 noname -0.0433 28 C18 8.9977 4.7390 6.2941 C.3 1 noname 0.0380 29 C19 7.0663 4.1629 4.7913 C.3 1 noname 0.0299 30 C20 8.2282 -0.7835 10.4980 C.3 1 noname 0.0353 31 C21 9.0506 -2.3086 8.6291 C.3 1 noname 0.0034 32 C22 8.4516 0.7519 10.4949 C.3 1 noname 0.0843 33 O4 10.8325 -7.7334 -2.0349 O.3 1 noname -0.2498 34 C23 11.9262 -5.9075 -0.9856 C.2 1 noname -0.0265 35 C24 9.6306 5.4206 5.0128 C.3 1 noname 0.0625 36 C25 10.0590 3.8900 6.9969 C.3 1 noname -0.0468 37 C26 8.0427 4.1047 3.5652 C.3 1 noname 0.0600 38 C27 10.1226 -1.5342 7.8598 C.3 1 noname -0.0519 39 C28 8.7396 1.2282 11.9200 C.3 1 noname -0.0342 40 C29 9.6200 1.0303 9.5471 C.3 1 noname -0.0342 41 C30 11.2404 -8.9049 -1.3439 C.3 1 noname 0.2013 42 O5 9.3299 4.7870 3.7318 O.3 1 noname -0.3783 43 F2 11.2780 -9.9610 -2.2174 F 1 noname -0.2159 44 C31 10.2460 -9.2070 -0.2210 C.3 1 noname -0.0081 45 H1 8.6892 0.3660 3.9587 H 1 noname 0.0660 46 H2 6.4768 -4.3285 2.4664 H 1 noname 0.1386 47 H3 5.7474 -3.6658 4.7464 H 1 noname 0.0640 48 H4 5.7050 -1.7436 6.3602 H 1 noname 0.0630 49 H5 7.6403 -5.6350 0.9412 H 1 noname 0.1385 50 H6 8.7401 -7.0253 -0.6267 H 1 noname 0.0667 51 H7 10.6894 -3.7126 1.2910 H 1 noname 0.0639 52 H8 12.7747 -4.2204 0.0484 H 1 noname 0.0624 53 H9 8.5764 5.4799 6.9736 H 1 noname 0.0493 54 H10 6.3677 3.3290 4.7226 H 1 noname 0.0459 55 H11 6.6911 5.1813 4.8922 H 1 noname 0.0459 56 H12 7.2597 -0.9541 10.9681 H 1 noname 0.0465 57 H13 9.1275 -1.2260 10.9266 H 1 noname 0.0465 58 H14 9.5229 -2.7746 9.4940 H 1 noname 0.0433 59 H15 8.4952 -2.9187 7.9168 H 1 noname 0.0433 60 H16 12.8427 -6.1307 -1.5317 H 1 noname 0.0650 61 H17 9.1798 6.4090 4.9236 H 1 noname 0.0582 62 H18 10.7124 5.3210 5.1019 H 1 noname 0.0582 63 H19 9.9424 3.9833 8.0766 H 1 noname 0.0247 64 H20 9.9393 2.8460 6.7074 H 1 noname 0.0247 65 H21 11.0513 4.2359 6.7074 H 1 noname 0.0247 66 H22 8.3153 3.0578 3.4319 H 1 noname 0.0580 67 H23 7.5593 4.6496 2.7543 H 1 noname 0.0580 68 H24 10.7961 -1.0477 8.5654 H 1 noname 0.0243 69 H25 10.6889 -2.2230 7.2330 H 1 noname 0.0243 70 H26 9.6466 -0.7801 7.2330 H 1 noname 0.0243 71 H27 8.8714 0.3648 12.5721 H 1 noname 0.0260 72 H28 9.6487 1.8296 11.9254 H 1 noname 0.0260 73 H29 7.9040 1.8296 12.2779 H 1 noname 0.0260 74 H30 10.5167 1.2439 10.1288 H 1 noname 0.0260 75 H31 9.7942 0.1569 8.9187 H 1 noname 0.0260 76 H32 9.3816 1.8884 8.9187 H 1 noname 0.0260 77 H33 12.2688 -8.7643 -1.0111 H 1 noname 0.0980 78 H34 10.1444 -10.2862 -0.1063 H 1 noname 0.0285 79 H35 10.6089 -8.7750 0.7116 H 1 noname 0.0285 80 H36 9.2764 -8.7750 -0.4685 H 1 noname 0.0285 @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 1 35 26 34 2 36 27 34 1 37 28 35 1 38 28 36 1 39 29 37 1 40 30 32 1 41 31 38 1 42 32 39 1 43 32 40 1 44 33 41 1 45 35 42 1 46 37 42 1 47 41 43 1 48 41 44 1 49 4 45 1 50 5 46 1 51 6 47 1 52 9 48 1 53 12 49 1 54 19 50 1 55 20 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 78 40 74 1 79 40 75 1 80 40 76 1 81 41 77 1 82 44 78 1 83 44 79 1 84 44 80 1 @SUBSTRUCTURE 1 noname 1