@MOLECULE 178355 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4232 2.4445 -7.5689 F 1 noname -0.1579 2 C1 0.7445 1.9854 -7.2252 C.2 1 noname 0.0542 3 C2 1.4626 1.1111 -8.1012 C.2 1 noname 0.0417 4 C3 1.3220 2.3506 -5.9675 C.2 1 noname 0.0296 5 N1 0.9663 0.9271 -9.3829 N.3 1 noname -0.1106 6 C4 2.6975 0.4752 -7.6768 C.2 1 noname -0.0111 7 C5 2.5998 1.8047 -5.6062 C.2 1 noname -0.0137 8 C6 1.8546 0.9460 -10.5063 C.2 1 noname 0.1283 9 C7 3.2577 0.8217 -6.4247 C.2 1 noname -0.0241 10 C8 3.2358 2.2397 -4.3850 C.2 1 noname 0.0740 11 O1 2.9754 1.4751 -10.3442 O.2 1 noname -0.2528 12 N2 1.5637 0.4109 -11.7915 N.3 1 noname -0.0936 13 N3 2.4212 2.3883 -3.3076 N.2 1 noname -0.2347 14 C9 4.6418 2.5001 -4.1795 C.2 1 noname 0.0430 15 C10 2.4982 0.3152 -12.7966 C.2 1 noname 0.0582 16 C11 2.8020 2.7392 -2.0568 C.2 1 noname 0.1041 17 C12 5.6309 2.4382 -5.2881 C.2 1 noname 0.0384 18 C13 5.0868 2.8268 -2.8746 C.2 1 noname 0.1077 19 N4 2.0200 -0.0362 -14.0379 N.2 1 noname -0.1510 20 C14 3.9048 0.5493 -12.6785 C.2 1 noname 0.0290 21 N5 4.1504 2.9253 -1.8853 N.2 1 noname -0.2059 22 N6 1.8482 2.8812 -1.0785 N.3 1 noname -0.0527 23 O2 5.7631 1.4368 -6.0245 O.2 1 noname -0.2883 24 N7 6.4399 3.6555 -5.4437 N.3 1 noname -0.0608 25 O3 6.4082 2.9611 -2.4818 O.3 1 noname -0.2253 26 N8 2.8046 -0.1464 -15.1021 N.2 1 noname -0.1491 27 C15 4.7449 0.4294 -13.8189 C.2 1 noname 0.0328 28 C16 0.5505 3.4856 -1.4436 C.3 1 noname 0.0325 29 C17 2.1590 2.4546 0.2812 C.3 1 noname 0.0325 30 C18 7.6216 3.7203 -4.5627 C.3 1 noname 0.0353 31 C19 6.1136 4.6769 -6.3592 C.3 1 noname 0.0034 32 C20 7.2360 3.9777 -3.0877 C.3 1 noname 0.0843 33 C21 4.1469 0.0750 -15.0443 C.2 1 noname 0.0912 34 C22 -0.2772 3.9623 -0.1946 C.3 1 noname 0.0713 35 C23 1.1436 3.0119 1.3517 C.3 1 noname 0.0713 36 C24 5.2045 5.7015 -5.6776 C.3 1 noname -0.0519 37 C25 8.5051 4.1657 -2.2541 C.3 1 noname -0.0342 38 C26 6.3888 5.2517 -3.0965 C.3 1 noname -0.0342 39 O4 4.9019 -0.0446 -16.1570 O.3 1 noname -0.2364 40 O5 0.6369 4.2860 0.8825 O.3 1 noname -0.3721 41 C27 -1.1063 2.8232 0.4265 C.3 1 noname -0.0229 42 C28 -0.1510 2.1794 1.4542 C.3 1 noname -0.0229 43 C29 4.9650 1.2079 -16.8231 C.3 1 noname 0.0441 44 H1 0.7981 3.0320 -5.2972 H 1 noname 0.0660 45 H2 -0.0267 0.7817 -9.4965 H 1 noname 0.1386 46 H3 3.2042 -0.2628 -8.2986 H 1 noname 0.0640 47 H4 4.1791 0.3404 -6.0968 H 1 noname 0.0630 48 H5 0.6342 0.0777 -12.0038 H 1 noname 0.1401 49 H6 4.3381 0.8201 -11.7157 H 1 noname 0.0658 50 H7 5.8188 0.6045 -13.7554 H 1 noname 0.0669 51 H8 0.8085 4.3756 -2.0177 H 1 noname 0.0462 52 H9 -0.0115 2.6782 -1.9131 H 1 noname 0.0462 53 H10 2.0484 1.3705 0.2592 H 1 noname 0.0462 54 H11 3.1319 2.8991 0.4911 H 1 noname 0.0462 55 H12 8.0693 2.7275 -4.6075 H 1 noname 0.0465 56 H13 8.1865 4.5888 -4.9016 H 1 noname 0.0465 57 H14 7.0589 5.1655 -6.5954 H 1 noname 0.0433 58 H15 5.5419 4.1864 -7.1470 H 1 noname 0.0433 59 H16 -0.8821 4.8189 -0.4921 H 1 noname 0.0616 60 H17 1.6654 3.0886 2.3056 H 1 noname 0.0616 61 H18 5.2925 5.6024 -4.5957 H 1 noname 0.0243 62 H19 5.5024 6.7067 -5.9758 H 1 noname 0.0243 63 H20 4.1710 5.5254 -5.9758 H 1 noname 0.0243 64 H21 8.2526 4.1283 -1.1944 H 1 noname 0.0260 65 H22 9.2138 3.3710 -2.4870 H 1 noname 0.0260 66 H23 8.9530 5.1317 -2.4870 H 1 noname 0.0260 67 H24 6.1844 5.5592 -2.0710 H 1 noname 0.0260 68 H25 6.9304 6.0446 -3.6125 H 1 noname 0.0260 69 H26 5.4482 5.0590 -3.6125 H 1 noname 0.0260 70 H27 -1.9349 3.2727 0.9737 H 1 noname 0.0294 71 H28 -1.3035 2.0890 -0.3546 H 1 noname 0.0294 72 H29 0.0743 1.1689 1.1134 H 1 noname 0.0294 73 H30 -0.5722 2.3385 2.4469 H 1 noname 0.0294 74 H31 5.0054 2.0098 -16.0860 H 1 noname 0.0535 75 H32 5.8579 1.2429 -17.4473 H 1 noname 0.0535 76 H33 4.0802 1.3324 -17.4473 H 1 noname 0.0535 @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 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 41 42 1 49 4 44 1 50 5 45 1 51 6 46 1 52 9 47 1 53 12 48 1 54 20 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 34 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 36 63 1 69 37 64 1 70 37 65 1 71 37 66 1 72 38 67 1 73 38 68 1 74 38 69 1 75 41 70 1 76 41 71 1 77 42 72 1 78 42 73 1 79 43 74 1 80 43 75 1 81 43 76 1 @SUBSTRUCTURE 1 noname 1