@MOLECULE 178291 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 0.5557 -0.2184 -14.2010 F 1 noname -0.1506 2 C1 1.8303 0.0219 -14.0988 C.2 1 noname 0.0779 3 C2 2.4122 0.3860 -12.8417 C.2 1 noname 0.0477 4 C3 2.6871 -0.0700 -15.2359 C.2 1 noname 0.0552 5 N1 1.4970 0.4690 -11.8141 N.3 1 noname -0.1103 6 C4 3.8345 0.6391 -12.7167 C.2 1 noname 0.0130 7 N2 4.0288 0.1939 -15.0435 N.2 1 noname -0.2421 8 C5 1.8111 0.9856 -10.5237 C.2 1 noname 0.1236 9 C6 4.6626 0.5366 -13.8730 C.2 1 noname -0.0010 10 O1 2.9383 1.4996 -10.3571 O.2 1 noname -0.2539 11 N3 0.9180 0.9531 -9.4074 N.3 1 noname -0.1113 12 C7 1.4183 1.1344 -8.1235 C.2 1 noname 0.0417 13 C8 0.7030 1.9906 -7.2283 C.2 1 noname 0.0542 14 C9 2.6587 0.5023 -7.7148 C.2 1 noname -0.0111 15 F2 -0.4741 2.4411 -7.5508 F 1 noname -0.1579 16 C10 1.2933 2.3466 -5.9764 C.2 1 noname 0.0296 17 C11 3.2366 0.8429 -6.4703 C.2 1 noname -0.0241 18 C12 2.5803 1.8129 -5.6292 C.2 1 noname -0.0137 19 C13 3.2283 2.2425 -4.4117 C.2 1 noname 0.0740 20 N4 2.4279 2.3760 -3.3178 N.2 1 noname -0.2347 21 C14 4.6317 2.5149 -4.2186 C.2 1 noname 0.0430 22 C15 2.8238 2.7205 -2.0684 C.2 1 noname 0.1041 23 C16 5.6083 2.4724 -5.3412 C.2 1 noname 0.0384 24 C17 5.0938 2.8342 -2.9154 C.2 1 noname 0.1077 25 N5 4.1712 2.9160 -1.9117 N.2 1 noname -0.2059 26 N6 1.8827 2.8458 -1.0763 N.3 1 noname -0.0527 27 O2 5.7391 1.4792 -6.0889 O.2 1 noname -0.2883 28 N7 6.4058 3.6972 -5.4960 N.3 1 noname -0.0608 29 O3 6.4214 2.9767 -2.5403 O.3 1 noname -0.2253 30 C18 0.5735 3.4401 -1.4181 C.3 1 noname 0.0325 31 C19 2.2148 2.4087 0.2763 C.3 1 noname 0.0325 32 C20 7.5999 3.7662 -4.6280 C.3 1 noname 0.0353 33 C21 6.0597 4.7231 -6.3992 C.3 1 noname 0.0034 34 C22 7.2271 4.0085 -3.1462 C.3 1 noname 0.0843 35 C23 -0.2420 3.8977 -0.1538 C.3 1 noname 0.0713 36 C24 1.2083 2.9471 1.3647 C.3 1 noname 0.0713 37 C25 5.1505 5.7345 -5.6983 C.3 1 noname -0.0519 38 C26 8.5027 4.2075 -2.3253 C.3 1 noname -0.0342 39 C27 6.3623 5.2706 -3.1363 C.3 1 noname -0.0342 40 O4 0.6833 4.2206 0.9137 O.3 1 noname -0.3721 41 C28 -1.0518 2.7451 0.4675 C.3 1 noname -0.0229 42 C29 -0.0765 2.1010 1.4762 C.3 1 noname -0.0229 43 H1 2.3249 -0.3357 -16.2291 H 1 noname 0.0871 44 H2 0.5633 0.1396 -12.0137 H 1 noname 0.1386 45 H3 4.2791 0.9052 -11.7577 H 1 noname 0.0656 46 H4 5.7382 0.7132 -13.8625 H 1 noname 0.0839 47 H5 -0.0733 0.8011 -9.5266 H 1 noname 0.1386 48 H6 3.1589 -0.2323 -8.3460 H 1 noname 0.0640 49 H7 0.7687 3.0165 -5.2952 H 1 noname 0.0660 50 H8 4.1689 0.3674 -6.1655 H 1 noname 0.0630 51 H9 0.8145 4.3376 -1.9877 H 1 noname 0.0462 52 H10 0.0134 2.6310 -1.8868 H 1 noname 0.0462 53 H11 2.1132 1.3239 0.2458 H 1 noname 0.0462 54 H12 3.1864 2.8596 0.4785 H 1 noname 0.0462 55 H13 8.0566 2.7782 -4.6854 H 1 noname 0.0465 56 H14 8.1528 4.6427 -4.9660 H 1 noname 0.0465 57 H15 6.9979 5.2215 -6.6430 H 1 noname 0.0433 58 H16 5.4824 4.2340 -7.1839 H 1 noname 0.0433 59 H17 -0.8591 4.7510 -0.4353 H 1 noname 0.0616 60 H18 1.7416 3.0208 2.3125 H 1 noname 0.0616 61 H19 5.2493 5.6245 -4.6183 H 1 noname 0.0243 62 H20 5.4390 6.7447 -5.9885 H 1 noname 0.0243 63 H21 4.1153 5.5548 -5.9885 H 1 noname 0.0243 64 H22 8.2609 4.1698 -1.2631 H 1 noname 0.0260 65 H23 9.2153 3.4179 -2.5639 H 1 noname 0.0260 66 H24 8.9409 5.1766 -2.5639 H 1 noname 0.0260 67 H25 6.1607 5.5648 -2.1062 H 1 noname 0.0260 68 H26 6.8892 6.0761 -3.6477 H 1 noname 0.0260 69 H27 5.4208 5.0700 -3.6477 H 1 noname 0.0260 70 H28 -1.8771 3.1815 1.0300 H 1 noname 0.0294 71 H29 -1.2526 2.0163 -0.3178 H 1 noname 0.0294 72 H30 0.1543 1.0961 1.1226 H 1 noname 0.0294 73 H31 -0.4858 2.2464 2.4759 H 1 noname 0.0294 @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 9 1 10 8 10 2 11 8 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 25 1 32 26 30 1 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 32 34 1 40 33 37 1 41 34 38 1 42 34 39 1 43 35 40 1 44 35 41 1 45 36 42 1 46 36 40 1 47 41 42 1 48 4 43 1 49 5 44 1 50 6 45 1 51 9 46 1 52 11 47 1 53 14 48 1 54 16 49 1 55 17 50 1 56 30 51 1 57 30 52 1 58 31 53 1 59 31 54 1 60 32 55 1 61 32 56 1 62 33 57 1 63 33 58 1 64 35 59 1 65 36 60 1 66 37 61 1 67 37 62 1 68 37 63 1 69 38 64 1 70 38 65 1 71 38 66 1 72 39 67 1 73 39 68 1 74 39 69 1 75 41 70 1 76 41 71 1 77 42 72 1 78 42 73 1 @SUBSTRUCTURE 1 noname 1