@MOLECULE 50362407 52 56 1 SMALL USER_CHARGES @ATOM 1 F1 -6.9660 -6.6445 2.5933 F 1 noname -0.1644 2 C1 -5.7721 -6.8559 1.9534 C.3 1 noname 0.4346 3 F2 -4.7917 -7.0934 2.8819 F 1 noname -0.1644 4 F3 -5.8853 -7.9394 1.1210 F 1 noname -0.1644 5 C2 -5.4241 -5.6744 1.1696 C.2 1 noname 0.0677 6 N1 -5.2321 -4.4389 1.6457 N.2 1 noname -0.2544 7 C3 -5.2324 -5.6296 -0.2049 C.2 1 noname 0.0286 8 N2 -4.9532 -3.6413 0.6601 N.3 1 noname 0.0154 9 C4 -4.9165 -4.3127 -0.5056 C.2 1 noname -0.0387 10 C5 -4.8849 -2.2944 0.8099 C.2 1 noname 0.1155 11 C6 -4.6064 -3.7649 -1.8229 C.3 1 noname 0.0278 12 N3 -4.3894 -1.4431 -0.1288 N.2 1 noname -0.2099 13 N4 -5.4980 -1.7790 1.9153 N.2 1 noname -0.2228 14 C7 -5.8960 -3.2860 -2.4926 C.3 1 noname -0.0600 15 C8 -4.5610 -0.1139 0.0419 C.2 1 noname 0.1018 16 C9 -5.7068 -0.4490 2.0937 C.2 1 noname 0.0852 17 N5 -5.2194 0.3296 1.1279 N.2 1 noname -0.2331 18 N6 -4.1446 0.8335 -0.8095 N.3 1 noname -0.0533 19 C10 -6.3979 0.1796 3.1655 C.2 1 noname 0.0005 20 C11 -2.7479 0.9572 -1.0973 C.3 1 noname 0.0296 21 C12 -5.1049 1.8228 -1.2359 C.3 1 noname 0.0296 22 C13 -6.6221 1.5990 3.2907 C.2 1 noname -0.0043 23 C14 -6.9106 -0.6476 4.2024 C.2 1 noname -0.0129 24 C15 -2.3045 2.4606 -1.2825 C.3 1 noname 0.0600 25 C16 -4.6350 3.2112 -0.6701 C.3 1 noname 0.0600 26 C17 -7.3059 2.1210 4.4044 C.2 1 noname -0.0788 27 C18 -6.2955 2.7020 2.5056 C.2 1 noname -0.0301 28 C19 -7.5994 -0.1188 5.3155 C.2 1 noname -0.0378 29 O1 -3.1853 3.4661 -0.6869 O.3 1 noname -0.3786 30 N7 -7.3905 3.4542 4.3163 N.3 1 noname -0.0764 31 C20 -7.8009 1.2765 5.4264 C.2 1 noname -0.0263 32 C21 -6.7815 3.8287 3.1649 C.2 1 noname -0.1103 33 H1 -5.3135 -6.4603 -0.9060 H 1 noname 0.0662 34 H2 -3.9834 -2.8886 -1.6441 H 1 noname 0.0327 35 H3 -4.2199 -4.5976 -2.4105 H 1 noname 0.0327 36 H4 -6.6240 -3.0157 -1.7277 H 1 noname 0.0234 37 H5 -5.6817 -2.4163 -3.1136 H 1 noname 0.0234 38 H6 -6.3012 -4.0849 -3.1136 H 1 noname 0.0234 39 H7 -2.2536 0.5688 -0.2069 H 1 noname 0.0459 40 H8 -2.6238 0.4504 -2.0544 H 1 noname 0.0459 41 H9 -5.0388 1.8507 -2.3235 H 1 noname 0.0459 42 H10 -6.0441 1.5513 -0.7538 H 1 noname 0.0459 43 H11 -6.7705 -1.7269 4.1417 H 1 noname 0.0630 44 H12 -1.3663 2.5827 -0.7413 H 1 noname 0.0580 45 H13 -2.3495 2.6745 -2.3503 H 1 noname 0.0580 46 H14 -5.0435 3.9725 -1.3346 H 1 noname 0.0580 47 H15 -4.8909 3.2183 0.3894 H 1 noname 0.0580 48 H16 -5.7611 2.6864 1.5557 H 1 noname 0.0643 49 H17 -7.9757 -0.7879 6.0893 H 1 noname 0.0623 50 H18 -7.8309 4.0629 4.9914 H 1 noname 0.1522 51 H19 -8.3283 1.6936 6.2843 H 1 noname 0.0642 52 H20 -6.6968 4.8613 2.8263 H 1 noname 0.0789 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 9 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 16 17 1 21 18 20 1 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 22 27 1 29 23 28 2 30 24 29 1 31 25 29 1 32 26 30 1 33 26 31 2 34 27 32 2 35 28 31 1 36 30 32 1 37 7 33 1 38 11 34 1 39 11 35 1 40 14 36 1 41 14 37 1 42 14 38 1 43 20 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 27 48 1 53 28 49 1 54 30 50 1 55 31 51 1 56 32 52 1 @SUBSTRUCTURE 1 noname 1