@MOLECULE 178454 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3586 2.2743 -7.5935 F 1 noname -0.1578 2 C1 0.8591 1.9673 -7.2536 C.2 1 noname 0.0558 3 C2 1.6602 1.2364 -8.1233 C.2 1 noname 0.0423 4 C3 1.3592 2.3703 -6.0209 C.2 1 noname 0.0299 5 N1 1.1781 0.8480 -9.3117 N.3 1 noname -0.0974 6 C4 2.9612 0.9084 -7.7601 C.2 1 noname -0.0096 7 C5 2.6602 2.0423 -5.6577 C.2 1 noname -0.0125 8 C6 2.0055 0.7049 -10.3560 C.2 1 noname 0.1311 9 C7 3.4612 1.3114 -6.5273 C.2 1 noname -0.0238 10 C8 3.1602 2.4452 -4.4249 C.2 1 noname 0.0740 11 O1 1.5559 0.3426 -11.4646 O.2 1 noname -0.2322 12 O2 3.3247 0.9522 -10.2108 O.3 1 noname -0.1862 13 N2 2.3502 2.5995 -3.3483 N.2 1 noname -0.2346 14 C9 4.5183 2.7091 -4.2401 C.2 1 noname 0.0430 15 C10 4.2015 0.8006 -11.3174 C.3 1 noname 0.0835 16 C11 2.7754 2.9937 -2.1102 C.2 1 noname 0.1041 17 C12 5.3535 2.5493 -5.4408 C.2 1 noname 0.0384 18 C13 5.0140 3.0687 -2.9633 C.2 1 noname 0.1077 19 C14 5.6298 1.1401 -10.8867 C.3 1 noname 0.0753 20 N3 4.1188 3.1951 -1.9300 N.2 1 noname -0.2059 21 N4 1.8231 3.1827 -1.1111 N.3 1 noname -0.0527 22 O3 5.3914 1.5127 -6.1383 O.2 1 noname -0.2883 23 N5 6.1376 3.7614 -5.7176 N.3 1 noname -0.0608 24 O4 6.3691 3.2262 -2.6530 O.3 1 noname -0.2253 25 O5 6.5066 0.9886 -11.9933 O.3 1 noname -0.3909 26 C15 6.0610 0.1972 -9.7615 C.3 1 noname -0.0367 27 C16 0.5274 3.7583 -1.4968 C.3 1 noname 0.0325 28 C17 2.1139 2.7651 0.2688 C.3 1 noname 0.0325 29 C18 7.4019 3.5728 -5.0042 C.3 1 noname 0.0353 30 C19 5.7541 4.8685 -6.5021 C.3 1 noname 0.0034 31 C20 7.2578 4.0021 -3.5100 C.3 1 noname 0.0843 32 C21 -0.2918 4.3182 -0.2729 C.3 1 noname 0.0713 33 C22 1.1343 3.4373 1.3127 C.3 1 noname 0.0713 34 C23 6.1799 4.6372 -7.9533 C.3 1 noname -0.0519 35 C24 8.6437 4.0836 -2.8669 C.3 1 noname -0.0342 36 C25 6.6202 5.3917 -3.5684 C.3 1 noname -0.0342 37 O6 0.6440 4.6877 0.7668 O.3 1 noname -0.3721 38 C26 -1.1373 3.2450 0.4368 C.3 1 noname -0.0229 39 C27 -0.1851 2.6637 1.5038 C.3 1 noname -0.0229 40 H1 0.7310 2.9434 -5.3389 H 1 noname 0.0660 41 H2 0.1912 0.6630 -9.4203 H 1 noname 0.1397 42 H3 3.5893 0.3353 -8.4421 H 1 noname 0.0640 43 H4 4.4814 1.0542 -6.2426 H 1 noname 0.0630 44 H5 4.1684 -0.2588 -11.5717 H 1 noname 0.0600 45 H6 3.8822 1.5462 -12.0456 H 1 noname 0.0600 46 H7 5.7175 2.1843 -10.5865 H 1 noname 0.0621 47 H8 6.6442 0.0545 -12.1670 H 1 noname 0.2105 48 H9 5.9367 -0.8360 -10.0857 H 1 noname 0.0257 49 H10 7.1077 0.3780 -9.5171 H 1 noname 0.0257 50 H11 5.4456 0.3780 -8.8802 H 1 noname 0.0257 51 H12 0.7810 4.6070 -2.1320 H 1 noname 0.0462 52 H13 -0.0356 2.9198 -1.9067 H 1 noname 0.0462 53 H14 1.9221 1.6922 0.2825 H 1 noname 0.0462 54 H15 3.1167 3.1421 0.4697 H 1 noname 0.0462 55 H16 7.5874 2.4988 -5.0235 H 1 noname 0.0465 56 H17 8.1063 4.2561 -5.4784 H 1 noname 0.0465 57 H18 4.6648 4.8842 -6.4660 H 1 noname 0.0433 58 H19 6.3246 5.7108 -6.1107 H 1 noname 0.0433 59 H20 -0.8952 5.1564 -0.6214 H 1 noname 0.0616 60 H21 1.6867 3.5674 2.2433 H 1 noname 0.0616 61 H22 6.2373 3.5664 -8.1489 H 1 noname 0.0243 62 H23 5.4489 5.0902 -8.6230 H 1 noname 0.0243 63 H24 7.1569 5.0902 -8.1219 H 1 noname 0.0243 64 H25 8.5416 4.0776 -1.7817 H 1 noname 0.0260 65 H26 9.2407 3.2271 -3.1804 H 1 noname 0.0260 66 H27 9.1362 5.0040 -3.1804 H 1 noname 0.0260 67 H28 6.4524 5.7573 -2.5553 H 1 noname 0.0260 68 H29 7.2858 6.0750 -4.0957 H 1 noname 0.0260 69 H30 5.6681 5.3327 -4.0957 H 1 noname 0.0260 70 H31 -1.9535 3.7497 0.9537 H 1 noname 0.0294 71 H32 -1.3536 2.4578 -0.2855 H 1 noname 0.0294 72 H33 0.0017 1.6200 1.2508 H 1 noname 0.0294 73 H34 -0.5843 2.9238 2.4841 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 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 19 15 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 19 25 1 27 19 26 1 28 21 27 1 29 21 28 1 30 23 29 1 31 23 30 1 32 24 31 1 33 27 32 1 34 28 33 1 35 29 31 1 36 30 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 33 37 1 43 38 39 1 44 4 40 1 45 5 41 1 46 6 42 1 47 9 43 1 48 15 44 1 49 15 45 1 50 19 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 32 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 36 69 1 74 38 70 1 75 38 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1