@MOLECULE 178435 85 90 1 SMALL USER_CHARGES @ATOM 1 F1 7.2684 1.1198 -8.2725 F 1 noname -0.1579 2 C1 8.0358 1.8404 -9.0370 C.2 1 noname 0.0542 3 C2 7.8666 1.8119 -10.4164 C.2 1 noname 0.0417 4 C3 9.0248 2.6389 -8.4745 C.2 1 noname 0.0296 5 N1 6.9131 1.0422 -10.9587 N.3 1 noname -0.1114 6 C4 8.6864 2.5818 -11.2332 C.2 1 noname -0.0111 7 C5 9.8447 3.4088 -9.2913 C.2 1 noname -0.0137 8 C6 6.3316 1.4069 -12.1095 C.2 1 noname 0.1219 9 C7 9.6754 3.3802 -10.6707 C.2 1 noname -0.0241 10 C8 10.8337 4.2072 -8.7288 C.2 1 noname 0.0740 11 O1 6.6786 2.4651 -12.6772 O.2 1 noname -0.2542 12 N2 5.3782 0.6372 -12.6518 N.3 1 noname -0.1240 13 N3 11.4420 3.8670 -7.5655 N.2 1 noname -0.2347 14 C9 11.2449 5.3947 -9.3361 C.2 1 noname 0.0430 15 C10 4.7967 1.0019 -13.8027 C.2 1 noname -0.0109 16 C11 12.4188 4.6060 -6.9581 C.2 1 noname 0.1042 17 C12 10.5418 5.7330 -10.5835 C.2 1 noname 0.0390 18 C13 12.2898 6.1666 -8.7726 C.2 1 noname 0.1077 19 C14 3.8077 0.2035 -14.3652 C.2 1 noname -0.0013 20 C15 5.1826 2.1787 -14.4339 C.2 1 noname -0.0436 21 N4 12.8510 5.7400 -7.5943 N.2 1 noname -0.2059 22 N5 12.9061 4.1758 -5.7259 N.3 1 noname -0.0527 23 O2 10.4468 4.9675 -11.5671 O.2 1 noname -0.2882 24 N6 9.9651 7.0839 -10.5283 N.3 1 noname -0.0590 25 O3 12.8551 7.2968 -9.3732 O.3 1 noname -0.2253 26 C16 3.2045 0.5818 -15.5590 C.2 1 noname 0.0096 27 C17 4.5794 2.5570 -15.6277 C.2 1 noname -0.0433 28 C18 11.9539 3.5741 -4.7824 C.3 1 noname 0.0325 29 C19 14.3413 4.2875 -5.4244 C.3 1 noname 0.0325 30 C20 11.0046 7.9678 -11.0585 C.3 1 noname 0.0355 31 C21 8.6850 7.4499 -10.0641 C.3 1 noname 0.0297 32 C22 12.0219 8.3518 -9.9380 C.3 1 noname 0.0843 33 O4 2.2439 -0.1936 -16.1053 O.3 1 noname -0.2498 34 C23 3.5904 1.7585 -16.1903 C.2 1 noname -0.0265 35 C24 12.4953 3.5209 -3.3036 C.3 1 noname 0.0713 36 C25 14.6346 4.1701 -3.8748 C.3 1 noname 0.0713 37 C26 7.6904 7.4098 -11.2260 C.3 1 noname 0.0595 38 C27 12.9108 9.4970 -10.4269 C.3 1 noname -0.0342 39 C28 11.1506 8.8207 -8.7710 C.3 1 noname -0.0342 40 C29 2.8400 -1.1387 -16.9816 C.3 1 noname 0.2013 41 O5 13.4589 4.5870 -3.1361 O.3 1 noname -0.3721 42 C30 13.3546 2.2768 -3.0137 C.3 1 noname -0.0229 43 C31 14.7867 2.7159 -3.3867 C.3 1 noname -0.0229 44 O6 6.4012 7.7784 -10.7585 O.3 1 noname -0.3832 45 F2 1.8645 -1.9263 -17.5364 F 1 noname -0.2159 46 C32 3.8183 -2.0154 -16.1970 C.3 1 noname -0.0081 47 C33 5.4782 7.7411 -11.8369 C.3 1 noname 0.0356 48 H1 9.1575 2.6612 -7.3928 H 1 noname 0.0660 49 H2 6.6327 0.1872 -10.5000 H 1 noname 0.1386 50 H3 8.5537 2.5594 -12.3149 H 1 noname 0.0640 51 H4 10.3183 3.9840 -11.3112 H 1 noname 0.0630 52 H5 5.0978 -0.2178 -12.1931 H 1 noname 0.1385 53 H6 3.5051 -0.7193 -13.8702 H 1 noname 0.0667 54 H7 5.9581 2.8048 -13.9928 H 1 noname 0.0639 55 H8 4.8820 3.4797 -16.1228 H 1 noname 0.0624 56 H9 11.0966 4.2472 -4.7891 H 1 noname 0.0462 57 H10 11.8414 2.5449 -5.1231 H 1 noname 0.0462 58 H11 14.7972 3.4252 -5.9111 H 1 noname 0.0462 59 H12 14.6146 5.2960 -5.7347 H 1 noname 0.0462 60 H13 11.5383 7.3741 -11.8006 H 1 noname 0.0465 61 H14 10.4849 8.8774 -11.3594 H 1 noname 0.0465 62 H15 8.4047 6.6755 -9.3500 H 1 noname 0.0459 63 H16 8.7822 8.4847 -9.7356 H 1 noname 0.0459 64 H17 3.1174 2.0552 -17.1264 H 1 noname 0.0650 65 H18 11.6454 3.6036 -2.6263 H 1 noname 0.0616 66 H19 15.5106 4.7820 -3.6600 H 1 noname 0.0616 67 H20 7.9733 8.1837 -11.9395 H 1 noname 0.0579 68 H21 7.5958 6.3746 -11.5539 H 1 noname 0.0579 69 H22 13.3233 10.0284 -9.5693 H 1 noname 0.0260 70 H23 13.7243 9.0936 -11.0299 H 1 noname 0.0260 71 H24 12.3182 10.1850 -11.0299 H 1 noname 0.0260 72 H25 10.7552 7.9539 -8.2415 H 1 noname 0.0260 73 H26 11.7511 9.4212 -8.0877 H 1 noname 0.0260 74 H27 10.3248 9.4212 -9.1525 H 1 noname 0.0260 75 H28 3.2872 -0.5969 -17.8150 H 1 noname 0.0980 76 H29 13.3279 2.0946 -1.9393 H 1 noname 0.0294 77 H30 13.0521 1.4921 -3.7072 H 1 noname 0.0294 78 H31 15.1102 2.1125 -4.2349 H 1 noname 0.0294 79 H32 15.3793 2.7323 -2.4720 H 1 noname 0.0294 80 H33 3.6581 -1.8719 -15.1285 H 1 noname 0.0285 81 H34 3.6528 -3.0622 -16.4519 H 1 noname 0.0285 82 H35 4.8407 -1.7366 -16.4519 H 1 noname 0.0285 83 H36 5.2595 6.7043 -12.0924 H 1 noname 0.0529 84 H37 4.5571 8.2452 -11.5444 H 1 noname 0.0529 85 H38 5.9093 8.2452 -12.7018 H 1 noname 0.0529 @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 1 35 26 34 2 36 27 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 35 41 1 45 35 42 1 46 36 43 1 47 36 41 1 48 37 44 1 49 40 45 1 50 40 46 1 51 42 43 1 52 44 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 28 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 34 64 1 70 35 65 1 71 36 66 1 72 37 67 1 73 37 68 1 74 38 69 1 75 38 70 1 76 38 71 1 77 39 72 1 78 39 73 1 79 39 74 1 80 40 75 1 81 42 76 1 82 42 77 1 83 43 78 1 84 43 79 1 85 46 80 1 86 46 81 1 87 46 82 1 88 47 83 1 89 47 84 1 90 47 85 1 @SUBSTRUCTURE 1 noname 1