@MOLECULE 26300 67 70 1 SMALL USER_CHARGES @ATOM 1 F1 2.1549 -10.7062 1.2606 F 1 noname -0.1645 2 C1 2.1740 -9.4121 1.1286 C.2 1 noname 0.0296 3 C2 1.7396 -8.8278 -0.0555 C.2 1 noname 0.0150 4 C3 2.6287 -8.6137 2.1716 C.2 1 noname -0.0099 5 C4 1.7599 -7.4451 -0.1965 C.2 1 noname -0.0062 6 C5 2.6491 -7.2310 2.0306 C.2 1 noname -0.0382 7 N1 1.3412 -6.8818 -1.3380 N.3 1 noname -0.1362 8 C6 2.2147 -6.6467 0.8465 C.2 1 noname -0.0397 9 C7 1.3608 -5.5489 -1.4739 C.2 1 noname 0.1320 10 O1 1.7697 -4.8309 -0.5360 O.2 1 noname -0.2740 11 C8 0.9045 -4.9352 -2.7176 C.3 1 noname 0.0657 12 C9 1.0241 -3.4836 -2.6165 C.2 1 noname 0.0210 13 N2 0.4005 -2.7164 -1.7035 N.2 1 noname -0.3233 14 C10 1.7982 -2.6854 -3.4474 C.2 1 noname -0.0009 15 N3 0.7168 -1.4808 -1.9001 N.3 1 noname -0.0195 16 C11 1.5862 -1.4240 -2.9263 C.2 1 noname -0.0405 17 N4 2.1620 -0.3082 -3.4092 N.3 1 noname 0.0178 18 C12 2.0178 0.9094 -2.8243 C.2 1 noname 0.0447 19 N5 0.7825 1.4650 -2.6062 N.2 1 noname -0.2382 20 C13 3.1805 1.5302 -2.3223 C.2 1 noname -0.0119 21 C14 0.5796 2.5140 -1.7601 C.2 1 noname 0.0489 22 C15 2.9428 2.6043 -1.3876 C.2 1 noname 0.0545 23 C16 4.5204 1.1356 -2.6633 C.2 1 noname -0.0074 24 N6 1.6657 3.0128 -1.1115 N.2 1 noname -0.2481 25 C17 4.0383 3.2811 -0.7758 C.2 1 noname 0.0264 26 C18 5.6072 1.8177 -2.0419 C.2 1 noname -0.0143 27 C19 5.3655 2.8613 -1.1025 C.2 1 noname 0.0265 28 O2 6.4142 3.4681 -0.5071 O.3 1 noname -0.2720 29 C20 6.7408 2.7804 0.6916 C.3 1 noname 0.0546 30 C21 7.9293 3.4680 1.3665 C.3 1 noname -0.0162 31 C22 8.2812 2.7270 2.6580 C.3 1 noname 0.0005 32 N7 9.4169 3.3841 3.3029 N.3 1 noname -0.3011 33 C23 9.7532 2.6761 4.5370 C.3 1 noname 0.0215 34 C24 9.0658 4.7685 3.6155 C.3 1 noname -0.0045 35 C25 10.1206 1.2273 4.2098 C.3 1 noname 0.0559 36 C26 10.2543 5.4561 4.2904 C.3 1 noname -0.0524 37 O3 10.4472 0.5396 5.4085 O.3 1 noname -0.3949 38 H1 1.3830 -9.4539 -0.8734 H 1 noname 0.0670 39 H2 2.9694 -9.0719 3.1001 H 1 noname 0.0653 40 H3 3.0057 -6.6050 2.8485 H 1 noname 0.0624 41 H4 1.0107 -7.4619 -2.0959 H 1 noname 0.1371 42 H5 2.2306 -5.5625 0.7359 H 1 noname 0.0639 43 H6 1.5955 -5.2542 -3.4979 H 1 noname 0.0428 44 H7 -0.1588 -5.1579 -2.8068 H 1 noname 0.0428 45 H8 2.4172 -2.9763 -4.2961 H 1 noname 0.0673 46 H9 0.3550 -0.7097 -1.3573 H 1 noname 0.1766 47 H10 2.7248 -0.3878 -4.2441 H 1 noname 0.1370 48 H11 -0.4131 2.9377 -1.6081 H 1 noname 0.1062 49 H12 4.7085 0.3351 -3.3788 H 1 noname 0.0631 50 H13 3.8655 4.0987 -0.0760 H 1 noname 0.0673 51 H14 6.6320 1.5389 -2.2870 H 1 noname 0.0650 52 H15 5.8717 2.8958 1.3391 H 1 noname 0.0572 53 H16 7.0592 1.7859 0.3788 H 1 noname 0.0572 54 H17 8.7812 3.3538 0.6961 H 1 noname 0.0303 55 H18 7.5937 4.4637 1.6564 H 1 noname 0.0303 56 H19 7.4403 2.8411 3.3421 H 1 noname 0.0431 57 H20 8.6278 1.7312 2.3817 H 1 noname 0.0431 58 H21 10.6473 3.1618 4.9277 H 1 noname 0.0454 59 H22 8.8394 2.6574 5.1309 H 1 noname 0.0454 60 H23 8.9022 5.2605 2.6567 H 1 noname 0.0427 61 H24 8.2583 4.7158 4.3458 H 1 noname 0.0427 62 H25 9.2297 0.7319 3.8238 H 1 noname 0.0576 63 H26 11.0377 1.2364 3.6207 H 1 noname 0.0576 64 H27 10.1442 5.3924 5.3729 H 1 noname 0.0243 65 H28 11.1784 4.9626 3.9895 H 1 noname 0.0243 66 H29 10.2870 6.5033 3.9895 H 1 noname 0.0243 67 H30 10.4056 -0.4073 5.2557 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 2 27 22 24 1 28 23 26 1 29 25 27 1 30 26 27 2 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 3 38 1 42 4 39 1 43 6 40 1 44 7 41 1 45 8 42 1 46 11 43 1 47 11 44 1 48 14 45 1 49 15 46 1 50 17 47 1 51 21 48 1 52 23 49 1 53 25 50 1 54 26 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 33 58 1 62 33 59 1 63 34 60 1 64 34 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1