@MOLECULE 50134592 56 59 1 SMALL USER_CHARGES @ATOM 1 F1 5.6957 0.3462 -1.2741 F 1 noname -0.1523 2 C1 4.6485 -0.4054 -1.4501 C.2 1 noname 0.0719 3 C2 3.3883 -0.0257 -0.8832 C.2 1 noname 0.0486 4 C3 4.7525 -1.6181 -2.2133 C.2 1 noname 0.0523 5 O1 3.3995 1.1722 -0.1523 O.3 1 noname -0.1761 6 C4 2.2198 -0.8682 -1.0857 C.2 1 noname 0.0087 7 C5 3.5864 -2.4219 -2.3901 C.2 1 noname 0.0308 8 C6 2.2132 1.6002 0.3988 C.2 1 noname 0.0753 9 C7 2.3146 -2.0758 -1.8436 C.2 1 noname -0.0010 10 F2 3.6877 -3.5197 -3.0808 F 1 noname -0.1650 11 C8 1.2956 2.3244 -0.4080 C.2 1 noname 0.1312 12 C9 1.8387 1.0693 1.6549 C.2 1 noname 0.0431 13 O2 1.6390 2.7690 -1.5247 O.2 1 noname -0.2607 14 N1 0.0348 2.5233 0.0618 N.3 1 noname -0.0939 15 C10 0.5196 1.2454 2.0893 C.2 1 noname 0.0100 16 C11 -0.3589 2.0318 1.2803 C.2 1 noname 0.0618 17 C12 -0.8868 3.2497 -0.7200 C.3 1 noname 0.0012 18 C13 0.0714 0.7302 3.3201 C.2 1 noname 0.0293 19 N2 -1.5903 2.3344 1.7488 N.2 1 noname -0.2087 20 N3 -1.1915 1.0495 3.7036 N.2 1 noname -0.2353 21 C14 -1.9993 1.8373 2.9450 C.2 1 noname 0.0911 22 N4 -3.3012 1.9535 3.2614 N.3 1 noname -0.0674 23 C15 -4.1446 0.9074 2.7401 C.3 1 noname 0.0167 24 C16 -5.5620 0.9640 3.3792 C.3 1 noname -0.0238 25 C17 -4.1144 0.8558 1.1741 C.3 1 noname -0.0238 26 C18 -6.7774 0.7018 2.4031 C.3 1 noname 0.0096 27 C19 -5.2485 1.6936 0.5192 C.3 1 noname 0.0096 28 N5 -6.6046 1.2502 1.0084 N.3 1 noname -0.0284 29 C20 -7.6662 1.3442 0.1962 C.2 1 noname 0.0511 30 O3 -7.5299 1.7977 -0.9606 O.2 1 noname -0.2519 31 O4 -8.8830 0.9492 0.6273 O.3 1 noname -0.2003 32 C21 -10.0080 1.0489 -0.2333 C.3 1 noname 0.0549 33 C22 -11.2536 0.5389 0.4943 C.3 1 noname -0.0409 34 H1 5.7024 -1.9238 -2.6518 H 1 noname 0.0685 35 H2 1.2551 -0.5894 -0.6617 H 1 noname 0.0652 36 H3 1.4441 -2.7129 -1.9999 H 1 noname 0.0654 37 H4 2.5547 0.5332 2.2779 H 1 noname 0.0660 38 H5 -1.5717 3.7896 -0.0662 H 1 noname 0.0404 39 H6 -0.3495 3.9594 -1.3490 H 1 noname 0.0404 40 H7 -1.4514 2.5616 -1.3490 H 1 noname 0.0404 41 H8 0.6874 0.0992 3.9608 H 1 noname 0.0848 42 H9 -3.6091 2.7340 3.8238 H 1 noname 0.1315 43 H10 -3.6710 -0.0085 3.0934 H 1 noname 0.0470 44 H11 -5.5803 0.1450 4.0982 H 1 noname 0.0296 45 H12 -5.6763 1.9925 3.7216 H 1 noname 0.0296 46 H13 -3.1805 1.3301 0.8724 H 1 noname 0.0296 47 H14 -4.3126 -0.1805 0.9003 H 1 noname 0.0296 48 H15 -6.8393 -0.3781 2.2691 H 1 noname 0.0437 49 H16 -7.6263 1.2499 2.8118 H 1 noname 0.0437 50 H17 -5.1270 2.7196 0.8667 H 1 noname 0.0437 51 H18 -5.2301 1.4740 -0.5483 H 1 noname 0.0437 52 H19 -10.1384 2.1150 -0.4192 H 1 noname 0.0570 53 H20 -9.8007 0.3724 -1.0625 H 1 noname 0.0570 54 H21 -11.0971 0.6030 1.5711 H 1 noname 0.0254 55 H22 -12.1128 1.1488 0.2151 H 1 noname 0.0254 56 H23 -11.4382 -0.4985 0.2151 H 1 noname 0.0254 @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 1 12 8 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 14 16 1 17 14 17 1 18 15 18 1 19 15 16 2 20 16 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 28 1 32 28 29 1 33 29 30 2 34 29 31 1 35 31 32 1 36 32 33 1 37 4 34 1 38 6 35 1 39 9 36 1 40 12 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 32 52 1 56 32 53 1 57 33 54 1 58 33 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1