@MOLECULE 172285 60 62 1 SMALL USER_CHARGES @ATOM 1 F1 2.0398 3.6734 0.2552 F 1 noname -0.1573 2 C1 1.4665 2.5166 0.0951 C.2 1 noname 0.0627 3 C2 2.2962 1.3733 -0.1270 C.2 1 noname 0.0421 4 C3 0.0469 2.4537 0.1499 C.2 1 noname 0.0096 5 C4 3.6811 1.4820 -0.1729 C.2 1 noname 0.0303 6 C5 1.6387 0.1072 -0.3009 C.2 1 noname 0.0119 7 C6 -0.5524 1.1814 -0.0277 C.2 1 noname -0.0144 8 O1 4.3817 0.4655 -0.3687 O.2 1 noname -0.2917 9 N1 4.2653 2.6765 -0.0071 N.3 1 noname -0.0672 10 C7 0.1932 -0.0422 -0.2589 C.2 1 noname -0.0286 11 C8 5.6702 2.7868 -0.0536 C.3 1 noname 0.0080 12 C9 3.4751 3.8232 0.2137 C.3 1 noname -0.0054 13 C10 -0.5065 -1.3455 -0.4369 C.2 1 noname -0.0056 14 C11 6.1133 3.0559 -1.4931 C.3 1 noname -0.0163 15 C12 -1.9608 -1.5307 -0.3991 C.2 1 noname 0.0123 16 C13 0.2815 -2.5418 -0.6657 C.2 1 noname -0.0225 17 C14 7.6378 3.1755 -1.5436 C.3 1 noname 0.0475 18 C15 -2.8308 -0.5834 -0.2055 C.1 1 noname -0.0196 19 C16 -2.5748 -2.8001 -0.5766 C.2 1 noname 0.0213 20 C17 -0.3679 -3.7874 -0.8366 C.2 1 noname -0.0096 21 O2 8.0490 3.4252 -2.8796 O.3 1 noname -0.3845 22 C18 -3.5066 0.3862 -0.0230 C.1 1 noname -0.0287 23 N2 -1.7377 -3.8597 -0.7858 N.2 1 noname -0.2605 24 C19 -4.0251 -2.9636 -0.5374 C.3 1 noname 0.0440 25 C20 9.4639 3.5363 -2.9264 C.3 1 noname 0.0356 26 C21 -4.1195 1.5044 0.1718 C.2 1 noname -0.0258 27 C22 -4.5109 -3.5290 -1.8736 C.3 1 noname -0.0597 28 C23 -4.5362 2.2948 -0.9329 C.2 1 noname 0.0129 29 C24 -4.4453 1.9306 1.4986 C.2 1 noname -0.0244 30 N3 -5.3009 3.4069 -0.6660 N.2 1 noname -0.2633 31 C25 -5.2387 3.0884 1.7528 C.2 1 noname -0.0315 32 C26 -5.6653 3.8067 0.6066 C.2 1 noname 0.0172 33 N4 -6.4355 4.8926 0.7597 N.3 1 noname -0.1209 34 H1 -0.5574 3.3446 0.3211 H 1 noname 0.0653 35 H2 2.2594 -0.7725 -0.4711 H 1 noname 0.0638 36 H3 -1.6408 1.1420 0.0157 H 1 noname 0.0630 37 H4 5.9107 3.6649 0.5457 H 1 noname 0.0436 38 H5 6.0464 1.8068 0.2401 H 1 noname 0.0436 39 H6 3.3628 3.9861 1.2856 H 1 noname 0.0399 40 H7 3.9586 4.6900 -0.2368 H 1 noname 0.0399 41 H8 2.4930 3.6799 -0.2368 H 1 noname 0.0399 42 H9 5.8476 2.1729 -2.0744 H 1 noname 0.0303 43 H10 5.7119 4.0310 -1.7688 H 1 noname 0.0303 44 H11 1.3700 -2.5044 -0.7096 H 1 noname 0.0645 45 H12 7.9257 4.0630 -0.9800 H 1 noname 0.0566 46 H13 8.0614 2.2049 -1.2855 H 1 noname 0.0566 47 H14 0.1952 -4.7044 -1.0099 H 1 noname 0.0839 48 H15 -4.2216 -3.7139 0.2284 H 1 noname 0.0329 49 H16 -4.4373 -1.9597 -0.4354 H 1 noname 0.0329 50 H17 9.8597 3.5673 -1.9113 H 1 noname 0.0529 51 H18 9.8787 2.6761 -3.4519 H 1 noname 0.0529 52 H19 9.7394 4.4506 -3.4519 H 1 noname 0.0529 53 H20 -4.4965 -4.6181 -1.8340 H 1 noname 0.0234 54 H21 -5.5275 -3.1857 -2.0653 H 1 noname 0.0234 55 H22 -3.8547 -3.1857 -2.6734 H 1 noname 0.0234 56 H23 -4.2747 2.0531 -1.9631 H 1 noname 0.0853 57 H24 -4.0761 1.3527 2.3458 H 1 noname 0.0637 58 H25 -5.5030 3.4050 2.7617 H 1 noname 0.0656 59 H26 -6.0122 5.8078 0.8174 H 1 noname 0.1257 60 H27 -7.4392 4.7957 0.8174 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 16 20 2 21 17 21 1 22 18 22 3 23 19 23 2 24 19 24 1 25 20 23 1 26 21 25 1 27 22 26 1 28 24 27 1 29 26 28 2 30 26 29 1 31 28 30 1 32 29 31 2 33 30 32 2 34 31 32 1 35 32 33 1 36 4 34 1 37 6 35 1 38 7 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 12 41 1 44 14 42 1 45 14 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 20 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 55 27 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 29 57 1 60 31 58 1 61 33 59 1 62 33 60 1 @SUBSTRUCTURE 1 noname 1