@MOLECULE 178247 85 91 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3922 2.5531 -7.5978 F 1 noname -0.1579 2 C1 0.7646 2.0743 -7.2440 C.2 1 noname 0.0542 3 C2 1.4975 1.2052 -8.1172 C.2 1 noname 0.0417 4 C3 1.3342 2.4014 -5.9780 C.2 1 noname 0.0296 5 N1 1.0232 1.0518 -9.3986 N.3 1 noname -0.1113 6 C4 2.7196 0.5620 -7.6968 C.2 1 noname -0.0111 7 C5 2.6145 1.8490 -5.6012 C.2 1 noname -0.0137 8 C6 1.9042 1.1280 -10.5283 C.2 1 noname 0.1223 9 C7 3.2675 0.8831 -6.4380 C.2 1 noname -0.0241 10 C8 3.2514 2.2551 -4.3755 C.2 1 noname 0.0740 11 O1 3.0095 1.6897 -10.3692 O.2 1 noname -0.2541 12 N2 1.6042 0.6076 -11.8166 N.3 1 noname -0.1243 13 N3 2.4286 2.3766 -3.3026 N.2 1 noname -0.2347 14 C9 4.6481 2.5256 -4.1589 C.2 1 noname 0.0430 15 C10 2.5148 0.5329 -12.8478 C.2 1 noname -0.0220 16 C11 2.8074 2.7035 -2.0398 C.2 1 noname 0.1041 17 C12 5.6598 2.4925 -5.2530 C.2 1 noname 0.0384 18 C13 5.0742 2.8194 -2.8318 C.2 1 noname 0.1077 19 C14 1.9634 0.1941 -14.0928 C.2 1 noname 0.0190 20 C15 3.9340 0.7780 -12.7132 C.2 1 noname -0.0183 21 N4 4.1430 2.8956 -1.8392 N.2 1 noname -0.2059 22 N5 1.8516 2.8290 -1.0483 N.3 1 noname -0.0527 23 O2 5.8344 1.4955 -5.9865 O.2 1 noname -0.2883 24 N6 6.4377 3.7392 -5.3953 N.3 1 noname -0.0608 25 O3 6.4034 2.9416 -2.4449 O.3 1 noname -0.2253 26 N7 2.8216 0.1161 -15.1348 N.2 1 noname -0.2579 27 C16 4.8263 0.6981 -13.8108 C.2 1 noname -0.0262 28 C17 0.5557 3.4298 -1.4046 C.3 1 noname 0.0325 29 C18 2.1702 2.3639 0.3077 C.3 1 noname 0.0325 30 C19 7.5982 3.7605 -4.4825 C.3 1 noname 0.0353 31 C20 6.1133 4.7790 -6.2906 C.3 1 noname 0.0034 32 C21 7.1913 4.0142 -3.0099 C.3 1 noname 0.0843 33 C22 4.1738 0.3468 -15.0334 C.2 1 noname 0.0250 34 C23 -0.2872 3.8578 -0.1476 C.3 1 noname 0.0713 35 C24 1.1418 2.8819 1.3827 C.3 1 noname 0.0713 36 C25 5.1844 5.7777 -5.5972 C.3 1 noname -0.0519 37 C26 8.4479 4.2249 -2.1627 C.3 1 noname -0.0342 38 C27 6.2962 5.2550 -3.0142 C.3 1 noname -0.0342 39 N8 4.7184 0.2636 -16.2425 N.3 1 noname -0.1002 40 O4 0.6210 4.1588 0.9398 O.3 1 noname -0.3721 41 C28 -1.1026 2.6941 0.4422 C.3 1 noname -0.0229 42 C29 -0.1428 2.0322 1.4542 C.3 1 noname -0.0229 43 C30 4.6358 1.3842 -17.1340 C.3 1 noname 0.0045 44 C31 5.1247 -0.9842 -16.8265 C.3 1 noname 0.0045 45 C32 5.4504 0.9647 -18.3585 C.3 1 noname -0.0387 46 C33 5.5876 -0.5684 -18.2379 C.3 1 noname -0.0387 47 H1 0.7957 3.0678 -5.3043 H 1 noname 0.0660 48 H2 0.0334 0.8842 -9.5093 H 1 noname 0.1386 49 H3 3.2283 -0.1656 -8.3292 H 1 noname 0.0640 50 H4 4.1849 0.3906 -6.1157 H 1 noname 0.0630 51 H5 0.6747 0.2652 -12.0139 H 1 noname 0.1385 52 H6 0.9021 -0.0022 -14.2455 H 1 noname 0.0857 53 H7 4.3503 1.0350 -11.7392 H 1 noname 0.0641 54 H8 5.8965 0.8861 -13.7242 H 1 noname 0.0656 55 H9 0.8109 4.3396 -1.9480 H 1 noname 0.0462 56 H10 0.0074 2.6317 -1.9052 H 1 noname 0.0462 57 H11 2.0728 1.2793 0.2597 H 1 noname 0.0462 58 H12 3.1358 2.8148 0.5367 H 1 noname 0.0462 59 H13 8.0170 2.7552 -4.5285 H 1 noname 0.0465 60 H14 8.1960 4.6150 -4.7995 H 1 noname 0.0465 61 H15 7.0566 5.2826 -6.5019 H 1 noname 0.0433 62 H16 5.5575 4.3019 -7.0977 H 1 noname 0.0433 63 H17 -0.9058 4.7111 -0.4255 H 1 noname 0.0616 64 H18 1.6569 2.9420 2.3415 H 1 noname 0.0616 65 H19 5.2810 5.6738 -4.5165 H 1 noname 0.0243 66 H20 5.4569 6.7915 -5.8906 H 1 noname 0.0243 67 H21 4.1535 5.5792 -5.8906 H 1 noname 0.0243 68 H22 8.1851 4.1808 -1.1058 H 1 noname 0.0260 69 H23 9.1740 3.4442 -2.3894 H 1 noname 0.0260 70 H24 8.8797 5.1997 -2.3894 H 1 noname 0.0260 71 H25 6.0819 5.5520 -1.9875 H 1 noname 0.0260 72 H26 6.8062 6.0692 -3.5290 H 1 noname 0.0260 73 H27 5.3627 5.0278 -3.5290 H 1 noname 0.0260 74 H28 -1.9367 3.1200 0.9999 H 1 noname 0.0294 75 H29 -1.2911 1.9791 -0.3586 H 1 noname 0.0294 76 H30 0.0964 1.0351 1.0844 H 1 noname 0.0294 77 H31 -0.5694 2.1566 2.4494 H 1 noname 0.0294 78 H32 3.5896 1.4791 -17.4245 H 1 noname 0.0435 79 H33 5.1428 2.2150 -16.6433 H 1 noname 0.0435 80 H34 5.9839 -1.3394 -16.2576 H 1 noname 0.0435 81 H35 4.2323 -1.6044 -16.9102 H 1 noname 0.0435 82 H36 4.8499 1.1786 -19.2427 H 1 noname 0.0280 83 H37 6.4450 1.3989 -18.2571 H 1 noname 0.0280 84 H38 6.6503 -0.8007 -18.3067 H 1 noname 0.0280 85 H39 4.8864 -1.0090 -18.9466 H 1 noname 0.0280 @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 22 28 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 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 39 44 1 49 41 42 1 50 43 45 1 51 44 46 1 52 45 46 1 53 4 47 1 54 5 48 1 55 6 49 1 56 9 50 1 57 12 51 1 58 19 52 1 59 20 53 1 60 27 54 1 61 28 55 1 62 28 56 1 63 29 57 1 64 29 58 1 65 30 59 1 66 30 60 1 67 31 61 1 68 31 62 1 69 34 63 1 70 35 64 1 71 36 65 1 72 36 66 1 73 36 67 1 74 37 68 1 75 37 69 1 76 37 70 1 77 38 71 1 78 38 72 1 79 38 73 1 80 41 74 1 81 41 75 1 82 42 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 44 80 1 87 44 81 1 88 45 82 1 89 45 83 1 90 46 84 1 91 46 85 1 @SUBSTRUCTURE 1 noname 1