@MOLECULE 178220 88 93 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4282 2.9399 -7.6995 F 1 noname -0.1580 2 C1 0.7333 2.4449 -7.3856 C.2 1 noname 0.0539 3 C2 1.4767 1.6690 -8.3277 C.2 1 noname 0.0417 4 C3 1.3017 2.6661 -6.0779 C.2 1 noname 0.0296 5 N1 0.9746 1.4990 -9.5583 N.3 1 noname -0.1227 6 C4 2.7301 1.0688 -8.0123 C.2 1 noname -0.0114 7 C5 2.5961 2.1252 -5.7402 C.2 1 noname -0.0140 8 C6 1.7994 1.3412 -10.6026 C.2 1 noname 0.0398 9 C7 3.2720 1.2933 -6.7139 C.2 1 noname -0.0241 10 C8 3.2281 2.4736 -4.4699 C.2 1 noname 0.0740 11 O1 1.3309 1.1825 -11.7506 O.2 1 noname -0.2744 12 N2 3.1263 1.3534 -10.4162 N.3 1 noname -0.0585 13 N3 2.4189 2.6103 -3.3722 N.2 1 noname -0.2347 14 C9 4.6328 2.7210 -4.2414 C.2 1 noname 0.0430 15 C10 3.9941 1.1873 -11.5150 C.3 1 noname 0.0011 16 C11 2.8223 2.9296 -2.1091 C.2 1 noname 0.1042 17 C12 5.6359 2.6666 -5.3291 C.2 1 noname 0.0388 18 C13 5.0872 3.0094 -2.9306 C.2 1 noname 0.1077 19 C14 5.4448 1.2405 -11.0317 C.3 1 noname -0.0521 20 N4 4.1664 3.1039 -1.9307 N.2 1 noname -0.2059 21 N5 1.8966 3.0559 -1.0906 N.3 1 noname -0.0527 22 O2 5.7124 1.6550 -6.0595 O.2 1 noname -0.2882 23 N6 6.5588 3.8246 -5.5533 N.3 1 noname -0.0595 24 O3 6.4294 3.1106 -2.5567 O.3 1 noname -0.2253 25 C15 0.6021 3.6841 -1.4092 C.3 1 noname 0.0325 26 C16 2.2121 2.5713 0.2630 C.3 1 noname 0.0325 27 C17 7.6688 3.9407 -4.5862 C.3 1 noname 0.0354 28 C18 6.0414 5.1225 -6.0674 C.3 1 noname 0.0224 29 C19 7.2604 4.1562 -3.0999 C.3 1 noname 0.0843 30 C20 -0.2094 4.1285 -0.1353 C.3 1 noname 0.0713 31 C21 1.2146 3.1095 1.3651 C.3 1 noname 0.0713 32 C22 5.9869 5.0805 -7.6273 C.3 1 noname 0.0327 33 C23 8.5183 4.3055 -2.2419 C.3 1 noname -0.0342 34 C24 6.4120 5.4292 -3.0733 C.3 1 noname -0.0342 35 O4 0.7207 4.4041 0.9407 O.3 1 noname -0.3721 36 C25 -1.0472 2.9807 0.4567 C.3 1 noname -0.0229 37 C26 -0.0918 2.2942 1.4563 C.3 1 noname -0.0229 38 N7 5.4927 6.2731 -8.3269 N.3 1 noname -0.0254 39 C27 7.3145 4.8100 -8.3454 C.3 1 noname -0.0345 40 C28 5.0143 7.4139 -7.8117 C.2 1 noname 0.0522 41 C29 5.6582 5.8926 -9.7435 C.3 1 noname 0.0085 42 C30 6.9673 5.0849 -9.7973 C.3 1 noname -0.0383 43 O5 4.6350 8.3318 -8.5708 O.2 1 noname -0.2517 44 O6 4.9420 7.5719 -6.4729 O.3 1 noname -0.2002 45 C31 4.4351 8.7808 -5.9270 C.3 1 noname 0.0549 46 C32 4.4612 8.7008 -4.3993 C.3 1 noname -0.0409 47 H1 0.7488 3.2465 -5.3393 H 1 noname 0.0660 48 H2 -0.0255 1.4898 -9.6988 H 1 noname 0.1386 49 H3 3.2586 0.4560 -8.7426 H 1 noname 0.0640 50 H4 4.2208 0.8202 -6.4608 H 1 noname 0.0630 51 H5 3.4631 1.4842 -9.4730 H 1 noname 0.1323 52 H6 3.7972 0.1825 -11.8888 H 1 noname 0.0430 53 H7 3.8174 2.0514 -12.1553 H 1 noname 0.0430 54 H8 5.4649 1.2412 -9.9418 H 1 noname 0.0243 55 H9 5.9841 0.3697 -11.4044 H 1 noname 0.0243 56 H10 5.9189 2.1484 -11.4044 H 1 noname 0.0243 57 H11 0.8625 4.5900 -1.9566 H 1 noname 0.0462 58 H12 0.0271 2.8979 -1.8985 H 1 noname 0.0462 59 H13 2.0801 1.4909 0.2060 H 1 noname 0.0462 60 H14 3.1944 2.9895 0.4828 H 1 noname 0.0462 61 H15 8.1671 2.9724 -4.6311 H 1 noname 0.0465 62 H16 8.1998 4.8417 -4.8931 H 1 noname 0.0465 63 H17 5.0168 5.2014 -5.7041 H 1 noname 0.0452 64 H18 6.7797 5.8725 -5.7837 H 1 noname 0.0452 65 H19 -0.8083 5.0010 -0.3965 H 1 noname 0.0616 66 H20 1.7463 3.1484 2.3159 H 1 noname 0.0616 67 H21 5.2528 4.2835 -7.7450 H 1 noname 0.0486 68 H22 8.2448 4.2730 -1.1872 H 1 noname 0.0260 69 H23 9.2081 3.4911 -2.4635 H 1 noname 0.0260 70 H24 8.9983 5.2587 -2.4635 H 1 noname 0.0260 71 H25 6.2205 5.7166 -2.0395 H 1 noname 0.0260 72 H26 6.9462 6.2324 -3.5808 H 1 noname 0.0260 73 H27 5.4650 5.2453 -3.5808 H 1 noname 0.0260 74 H28 -1.8662 3.4227 1.0241 H 1 noname 0.0294 75 H29 -1.2592 2.2734 -0.3452 H 1 noname 0.0294 76 H30 0.1150 1.2906 1.0849 H 1 noname 0.0294 77 H31 -0.5012 2.4314 2.4572 H 1 noname 0.0294 78 H32 8.0381 5.5587 -8.0231 H 1 noname 0.0283 79 H33 7.5476 3.7496 -8.2484 H 1 noname 0.0283 80 H34 4.8335 5.2248 -9.9924 H 1 noname 0.0436 81 H35 5.8017 6.8149 -10.3064 H 1 noname 0.0436 82 H36 7.7449 5.7313 -10.2042 H 1 noname 0.0280 83 H37 6.7522 4.1268 -10.2706 H 1 noname 0.0280 84 H38 5.1360 9.5560 -6.2366 H 1 noname 0.0570 85 H39 3.3936 8.8291 -6.2449 H 1 noname 0.0570 86 H40 4.4664 7.6556 -4.0902 H 1 noname 0.0254 87 H41 5.3577 9.1950 -4.0249 H 1 noname 0.0254 88 H42 3.5780 9.1950 -3.9945 H 1 noname 0.0254 @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 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 21 25 1 27 21 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 31 1 33 27 29 1 34 32 28 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 31 35 1 41 32 38 1 42 32 39 1 43 36 37 1 44 38 40 1 45 38 41 1 46 39 42 1 47 40 43 2 48 40 44 1 49 41 42 1 50 44 45 1 51 45 46 1 52 4 47 1 53 5 48 1 54 6 49 1 55 9 50 1 56 12 51 1 57 15 52 1 58 15 53 1 59 19 54 1 60 19 55 1 61 19 56 1 62 25 57 1 63 25 58 1 64 26 59 1 65 26 60 1 66 27 61 1 67 27 62 1 68 28 63 1 69 28 64 1 70 30 65 1 71 31 66 1 72 32 67 1 73 33 68 1 74 33 69 1 75 33 70 1 76 34 71 1 77 34 72 1 78 34 73 1 79 36 74 1 80 36 75 1 81 37 76 1 82 37 77 1 83 39 78 1 84 39 79 1 85 41 80 1 86 41 81 1 87 42 82 1 88 42 83 1 89 45 84 1 90 45 85 1 91 46 86 1 92 46 87 1 93 46 88 1 @SUBSTRUCTURE 1 noname 1