@MOLECULE 90480481 72 77 1 SMALL USER_CHARGES @ATOM 1 F1 2.2908 -4.3335 -1.0546 F 1 noname -0.1604 2 F2 6.0055 -4.1391 1.9121 F 1 noname -0.1604 3 O1 8.3842 -3.4648 -2.3289 O.3 1 noname -0.3786 4 N1 -4.4460 -8.1159 -1.7779 N.3 1 noname -0.1374 5 N2 -7.1130 -7.9704 -2.6541 N.3 1 noname -0.3091 6 N3 5.6047 -3.9418 -1.5869 N.3 1 noname -0.2942 7 N4 -1.9441 -6.4682 2.7650 N.3 1 noname 0.0250 8 N5 2.6414 -7.5047 2.5681 N.3 1 noname -0.0050 9 N6 0.3326 -6.7512 2.7514 N.2 1 noname -0.2238 10 N7 -1.0759 -8.2142 4.0044 N.2 1 noname -0.2585 11 C1 -6.0396 -7.5316 -3.6194 C.3 1 noname 0.0174 12 C2 -6.7112 -8.7996 -1.4682 C.3 1 noname 0.0174 13 C3 -5.2305 -9.2703 -1.4479 C.3 1 noname 0.0183 14 C4 -4.5561 -7.4618 -3.0633 C.3 1 noname 0.0183 15 C5 -7.6342 -10.0150 -1.3595 C.3 1 noname -0.0485 16 C6 -6.0768 -8.4224 -4.8628 C.3 1 noname -0.0485 17 C7 -3.7221 -7.6006 -0.7610 C.2 1 noname -0.0521 18 C8 -4.2450 -6.4817 -0.0371 C.2 1 noname -0.0661 19 C9 -2.5645 -8.3547 -0.3683 C.2 1 noname -0.0661 20 C10 5.8864 -2.9202 -2.6479 C.3 1 noname 0.0222 21 C11 6.7124 -4.8638 -1.1347 C.3 1 noname 0.0222 22 C12 4.8505 -3.2919 -0.4772 C.3 1 noname 0.0294 23 C13 -3.5965 -6.1297 1.1779 C.2 1 noname -0.0561 24 C14 -1.9521 -8.0170 0.8502 C.2 1 noname -0.0561 25 C15 7.3438 -2.9202 -3.2061 C.3 1 noname 0.0595 26 C16 8.0691 -4.1232 -1.0684 C.3 1 noname 0.0595 27 C17 -2.4857 -6.9128 1.5969 C.2 1 noname -0.0601 28 C18 4.1838 -4.2783 0.3887 C.2 1 noname 0.0284 29 C19 3.1602 -6.4501 1.8244 C.2 1 noname 0.0096 30 C20 2.9352 -4.8266 -0.0377 C.2 1 noname 0.0462 31 C21 4.9085 -4.7289 1.5361 C.2 1 noname 0.0462 32 C22 2.4262 -5.9328 0.6948 C.2 1 noname -0.0033 33 C23 4.3932 -5.8378 2.2494 C.2 1 noname -0.0033 34 C24 1.3524 -7.6133 2.9602 C.2 1 noname 0.0807 35 C25 -0.8793 -7.0806 3.2708 C.2 1 noname 0.0828 36 C26 1.1845 -8.7790 3.7068 C.2 1 noname -0.0235 37 C27 3.2851 -8.5810 3.1018 C.2 1 noname -0.0951 38 C28 2.4103 -9.4037 3.8183 C.2 1 noname -0.0282 39 C29 -0.0742 -9.1006 4.2529 C.2 1 noname 0.0160 40 H1 -6.3078 -6.5499 -4.0100 H 1 noname 0.0475 41 H2 -6.8226 -8.1463 -0.6029 H 1 noname 0.0475 42 H3 -4.2526 -6.4193 -2.9676 H 1 noname 0.0450 43 H4 -3.8855 -7.9251 -3.7870 H 1 noname 0.0450 44 H5 -5.0830 -10.0388 -2.2067 H 1 noname 0.0450 45 H6 -5.0132 -9.6510 -0.4500 H 1 noname 0.0450 46 H7 -7.6397 -7.1543 -2.3363 H 1 noname 0.1228 47 H8 -7.3425 -10.6169 -0.4988 H 1 noname 0.0247 48 H9 -8.6638 -9.6795 -1.2361 H 1 noname 0.0247 49 H10 -7.5536 -10.6146 -2.2662 H 1 noname 0.0247 50 H11 -5.3014 -8.1054 -5.5602 H 1 noname 0.0247 51 H12 -7.0525 -8.3378 -5.3413 H 1 noname 0.0247 52 H13 -5.9030 -9.4586 -4.5727 H 1 noname 0.0247 53 H14 -5.0506 -5.9581 -0.3793 H 1 noname 0.0639 54 H15 -2.2006 -9.1076 -0.9523 H 1 noname 0.0639 55 H16 5.1824 -3.0468 -3.4703 H 1 noname 0.0454 56 H17 6.4705 -5.2675 -0.1516 H 1 noname 0.0454 57 H18 6.8354 -5.6233 -1.9068 H 1 noname 0.0454 58 H19 5.6492 -1.9540 -2.2026 H 1 noname 0.0454 59 H20 4.1070 -2.6118 -0.8927 H 1 noname 0.0483 60 H21 5.6046 -2.7668 0.1092 H 1 noname 0.0483 61 H22 -3.9189 -5.3375 1.7337 H 1 noname 0.0639 62 H23 -1.1491 -8.5427 1.1955 H 1 noname 0.0639 63 H24 8.0403 -3.3829 -0.2690 H 1 noname 0.0579 64 H25 8.8665 -4.8118 -0.7887 H 1 noname 0.0579 65 H26 7.3662 -3.4412 -4.1632 H 1 noname 0.0579 66 H27 7.6137 -1.8981 -3.4717 H 1 noname 0.0579 67 H28 -2.6367 -6.4121 3.4418 H 1 noname 0.1373 68 H29 1.5417 -6.3614 0.4220 H 1 noname 0.0673 69 H30 4.8926 -6.2018 3.0609 H 1 noname 0.0673 70 H31 4.2825 -8.7639 2.9921 H 1 noname 0.0796 71 H32 2.6286 -10.2695 4.3115 H 1 noname 0.0644 72 H33 -0.2252 -9.9471 4.8016 H 1 noname 0.0848 @BOND 1 1 30 1 2 2 31 1 3 3 25 1 4 3 26 1 5 4 13 1 6 4 14 1 7 4 17 1 8 5 11 1 9 5 12 1 10 5 46 1 11 6 20 1 12 6 21 1 13 6 22 1 14 7 27 1 15 7 35 1 16 7 67 1 17 8 29 1 18 8 34 1 19 8 37 1 20 9 34 2 21 9 35 1 22 10 35 2 23 10 39 1 24 11 14 1 25 11 16 1 26 11 40 1 27 12 13 1 28 12 15 1 29 12 41 1 30 13 44 1 31 13 45 1 32 14 42 1 33 14 43 1 34 15 47 1 35 15 48 1 36 15 49 1 37 16 50 1 38 16 51 1 39 16 52 1 40 17 18 2 41 17 19 1 42 18 23 1 43 18 53 1 44 19 24 2 45 19 54 1 46 20 25 1 47 20 55 1 48 20 58 1 49 21 26 1 50 21 56 1 51 21 57 1 52 22 28 1 53 22 59 1 54 22 60 1 55 23 27 2 56 23 61 1 57 24 27 1 58 24 62 1 59 25 65 1 60 25 66 1 61 26 63 1 62 26 64 1 63 28 30 2 64 28 31 1 65 29 32 2 66 29 33 1 67 30 32 1 68 31 33 2 69 32 68 1 70 33 69 1 71 34 36 1 72 36 38 1 73 36 39 2 74 37 38 2 75 37 70 1 76 38 71 1 77 39 72 1 @SUBSTRUCTURE 1 noname 1