@MOLECULE 174311 57 61 1 SMALL USER_CHARGES @ATOM 1 F1 6.2555 3.3154 3.2295 F 1 noname -0.1646 2 C1 5.0497 2.8788 3.0104 C.2 1 noname 0.0321 3 C2 4.5330 2.9518 1.6784 C.2 1 noname -0.0001 4 C3 4.3086 2.3504 4.1132 C.2 1 noname -0.0001 5 C4 3.2083 2.4794 1.4464 C.2 1 noname -0.0166 6 C5 2.9890 1.8774 3.8611 C.2 1 noname -0.0166 7 C6 2.4181 1.9437 2.5309 C.2 1 noname -0.0326 8 C7 1.0813 1.5280 2.2479 C.2 1 noname 0.0302 9 N1 0.7452 1.0815 0.9837 N.2 1 noname -0.2037 10 C8 0.0472 1.6200 3.2380 C.2 1 noname -0.0096 11 C9 -0.5119 0.7290 0.6051 C.2 1 noname 0.0514 12 C10 -1.2531 1.2458 2.9081 C.2 1 noname -0.0134 13 N2 -0.8132 0.3639 -0.6799 N.2 1 noname -0.2300 14 C11 -1.5317 0.7932 1.5920 C.2 1 noname -0.0111 15 C12 -2.0857 0.0228 -1.0602 C.2 1 noname 0.0954 16 C13 -2.8160 0.4224 1.1639 C.2 1 noname 0.0567 17 N3 -3.0330 0.0563 -0.1070 N.2 1 noname -0.2366 18 N4 -2.5388 -0.3192 -2.3077 N.3 1 noname -0.0528 19 N5 -3.9088 0.5160 1.8894 N.3 1 noname -0.0852 20 C14 -2.1255 0.4656 -3.4577 C.3 1 noname 0.0380 21 C15 -3.5716 -1.3482 -2.4359 C.3 1 noname 0.0299 22 C16 -4.3356 -0.5819 2.7024 C.3 1 noname 0.0365 23 C17 -4.6925 1.6753 1.6212 C.3 1 noname 0.0284 24 C18 -3.3292 0.8351 -4.3857 C.3 1 noname 0.0625 25 C19 -1.0859 -0.2676 -4.3210 C.3 1 noname -0.0468 26 C20 -4.8355 -0.7652 -3.1359 C.3 1 noname 0.0600 27 C21 -5.9025 -0.6846 2.7654 C.3 1 noname 0.0625 28 C22 -3.7781 -0.4155 4.1175 C.3 1 noname -0.0469 29 C23 -6.0572 1.1749 1.0380 C.3 1 noname 0.0599 30 O1 -4.6440 0.4999 -3.8441 O.3 1 noname -0.3783 31 O2 -6.6316 -0.0250 1.6718 O.3 1 noname -0.3783 32 H1 5.1323 3.3563 0.8627 H 1 noname 0.0653 33 H2 4.7362 2.3095 5.1150 H 1 noname 0.0653 34 H3 2.7986 2.5279 0.4374 H 1 noname 0.0630 35 H4 2.4139 1.4632 4.6892 H 1 noname 0.0630 36 H5 0.2510 1.9766 4.2477 H 1 noname 0.0645 37 H6 -2.0362 1.3059 3.6639 H 1 noname 0.0632 38 H7 -1.6874 1.3370 -2.9711 H 1 noname 0.0493 39 H8 -3.1474 -2.1050 -3.0957 H 1 noname 0.0459 40 H9 -3.8498 -1.6094 -1.4149 H 1 noname 0.0459 41 H10 -3.9004 -1.4492 2.2059 H 1 noname 0.0492 42 H11 -4.8733 2.1415 2.5898 H 1 noname 0.0459 43 H12 -4.1571 2.2219 0.8448 H 1 noname 0.0459 44 H13 -3.3426 1.9216 -4.4715 H 1 noname 0.0582 45 H14 -3.2417 0.2187 -5.2804 H 1 noname 0.0582 46 H15 -0.3686 -0.7735 -3.6747 H 1 noname 0.0247 47 H16 -1.5890 -1.0019 -4.9502 H 1 noname 0.0247 48 H17 -0.5631 0.4527 -4.9502 H 1 noname 0.0247 49 H18 -5.1114 -1.4700 -3.9203 H 1 noname 0.0580 50 H19 -5.5465 -0.5230 -2.3461 H 1 noname 0.0580 51 H20 -6.1525 -1.7394 2.6519 H 1 noname 0.0582 52 H21 -6.2167 -0.1429 3.6576 H 1 noname 0.0582 53 H22 -3.6048 -1.3976 4.5576 H 1 noname 0.0247 54 H23 -2.8382 0.1348 4.0754 H 1 noname 0.0247 55 H24 -4.4943 0.1348 4.7278 H 1 noname 0.0247 56 H25 -6.7877 1.9580 1.2411 H 1 noname 0.0580 57 H26 -5.8614 0.8651 0.0115 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 20 18 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 24 30 1 33 26 30 1 34 27 31 1 35 29 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 6 35 1 40 10 36 1 41 12 37 1 42 20 38 1 43 21 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 25 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 28 55 1 60 29 56 1 61 29 57 1 @SUBSTRUCTURE 1 noname 1