@MOLECULE 174317 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 6.2555 3.3154 3.2295 F 1 noname -0.1567 2 C1 5.0497 2.8788 3.0104 C.2 1 noname 0.0671 3 C2 4.5330 2.9518 1.6784 C.2 1 noname 0.0452 4 C3 4.3086 2.3504 4.1132 C.2 1 noname 0.0128 5 C4 5.3003 3.4683 0.6408 C.2 1 noname 0.0283 6 C5 3.2083 2.4794 1.4464 C.2 1 noname 0.0216 7 C6 2.9890 1.8774 3.8611 C.2 1 noname -0.0043 8 O1 4.8306 3.5235 -0.5163 O.2 1 noname -0.2927 9 N1 6.5435 3.9069 0.8809 N.3 1 noname -0.0735 10 C7 2.4181 1.9437 2.5309 C.2 1 noname -0.0193 11 C8 7.3218 4.4308 -0.1716 C.3 1 noname 0.0263 12 C9 1.0813 1.5280 2.2479 C.2 1 noname 0.0303 13 C10 8.6889 4.8562 0.3678 C.3 1 noname 0.0562 14 N2 0.7452 1.0815 0.9837 N.2 1 noname -0.2031 15 C11 0.0472 1.6200 3.2380 C.2 1 noname -0.0090 16 O2 9.4728 5.3838 -0.6921 O.3 1 noname -0.3949 17 C12 -0.5119 0.7290 0.6051 C.2 1 noname 0.0515 18 C13 -1.2531 1.2458 2.9081 C.2 1 noname -0.0133 19 N3 -0.8132 0.3639 -0.6799 N.2 1 noname -0.2299 20 C14 -1.5317 0.7932 1.5920 C.2 1 noname -0.0106 21 C15 -2.0857 0.0228 -1.0602 C.2 1 noname 0.0954 22 C16 -2.8160 0.4224 1.1639 C.2 1 noname 0.0567 23 N4 -3.0330 0.0563 -0.1070 N.2 1 noname -0.2366 24 N5 -2.5388 -0.3192 -2.3077 N.3 1 noname -0.0528 25 N6 -3.9088 0.5160 1.8894 N.3 1 noname -0.0852 26 C17 -2.1255 0.4656 -3.4577 C.3 1 noname 0.0380 27 C18 -3.5716 -1.3482 -2.4359 C.3 1 noname 0.0299 28 C19 -4.3356 -0.5819 2.7024 C.3 1 noname 0.0365 29 C20 -4.6925 1.6753 1.6212 C.3 1 noname 0.0284 30 C21 -3.3292 0.8351 -4.3857 C.3 1 noname 0.0625 31 C22 -1.0859 -0.2676 -4.3210 C.3 1 noname -0.0468 32 C23 -4.8355 -0.7652 -3.1359 C.3 1 noname 0.0600 33 C24 -5.9025 -0.6846 2.7654 C.3 1 noname 0.0625 34 C25 -3.7781 -0.4155 4.1175 C.3 1 noname -0.0469 35 C26 -6.0572 1.1749 1.0380 C.3 1 noname 0.0599 36 O3 -4.6440 0.4999 -3.8441 O.3 1 noname -0.3783 37 O4 -6.6316 -0.0250 1.6718 O.3 1 noname -0.3783 38 H1 4.7362 2.3095 5.1150 H 1 noname 0.0653 39 H2 2.7986 2.5279 0.4374 H 1 noname 0.0638 40 H3 2.4139 1.4632 4.6892 H 1 noname 0.0630 41 H4 6.8846 3.8444 1.8295 H 1 noname 0.1314 42 H5 7.4720 3.5998 -0.8607 H 1 noname 0.0456 43 H6 6.7942 5.3251 -0.5031 H 1 noname 0.0456 44 H7 8.5364 5.6862 1.0577 H 1 noname 0.0577 45 H8 9.2142 3.9608 0.7002 H 1 noname 0.0577 46 H9 0.2510 1.9766 4.2477 H 1 noname 0.0645 47 H10 9.8494 4.6624 -1.2014 H 1 noname 0.2100 48 H11 -2.0362 1.3059 3.6639 H 1 noname 0.0632 49 H12 -1.6874 1.3370 -2.9711 H 1 noname 0.0493 50 H13 -3.1474 -2.1050 -3.0957 H 1 noname 0.0459 51 H14 -3.8498 -1.6094 -1.4149 H 1 noname 0.0459 52 H15 -3.9004 -1.4492 2.2059 H 1 noname 0.0492 53 H16 -4.8733 2.1415 2.5898 H 1 noname 0.0459 54 H17 -4.1571 2.2219 0.8448 H 1 noname 0.0459 55 H18 -3.3426 1.9216 -4.4715 H 1 noname 0.0582 56 H19 -3.2417 0.2187 -5.2804 H 1 noname 0.0582 57 H20 -0.3686 -0.7735 -3.6747 H 1 noname 0.0247 58 H21 -1.5890 -1.0019 -4.9502 H 1 noname 0.0247 59 H22 -0.5631 0.4527 -4.9502 H 1 noname 0.0247 60 H23 -5.1114 -1.4700 -3.9203 H 1 noname 0.0580 61 H24 -5.5465 -0.5230 -2.3461 H 1 noname 0.0580 62 H25 -6.1525 -1.7394 2.6519 H 1 noname 0.0582 63 H26 -6.2167 -0.1429 3.6576 H 1 noname 0.0582 64 H27 -3.6048 -1.3976 4.5576 H 1 noname 0.0247 65 H28 -2.8382 0.1348 4.0754 H 1 noname 0.0247 66 H29 -4.4943 0.1348 4.7278 H 1 noname 0.0247 67 H30 -6.7877 1.9580 1.2411 H 1 noname 0.0580 68 H31 -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 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 10 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 4 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 11 42 1 47 11 43 1 48 13 44 1 49 13 45 1 50 15 46 1 51 16 47 1 52 18 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 34 66 1 71 35 67 1 72 35 68 1 @SUBSTRUCTURE 1 noname 1