@MOLECULE 178445 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 -1.6671 -4.4609 -9.6291 F 1 noname -0.1579 2 C1 -1.5957 -5.1953 -10.7006 C.2 1 noname 0.0542 3 C2 -1.1918 -4.6195 -11.9443 C.2 1 noname 0.0417 4 C3 -1.9212 -6.5885 -10.6450 C.2 1 noname 0.0296 5 N1 -0.7024 -3.3209 -11.9251 N.3 1 noname -0.1113 6 C4 -1.2483 -5.3795 -13.1795 C.2 1 noname -0.0111 7 C5 -1.8591 -7.3646 -11.8499 C.2 1 noname -0.0137 8 C6 0.4654 -2.9799 -12.6804 C.2 1 noname 0.1226 9 C7 -1.5900 -6.7520 -13.1243 C.2 1 noname -0.0241 10 C8 -2.0856 -8.7891 -11.7918 C.2 1 noname 0.0740 11 O1 1.2113 -3.9132 -13.0478 O.2 1 noname -0.2540 12 N2 0.8389 -1.6521 -13.0439 N.3 1 noname -0.1176 13 N3 -3.0935 -9.2006 -10.9774 N.2 1 noname -0.2347 14 C9 -1.3846 -9.8152 -12.5275 C.2 1 noname 0.0430 15 C10 1.8824 -1.3524 -13.8835 C.2 1 noname 0.0156 16 C11 -3.5127 -10.4757 -10.8041 C.2 1 noname 0.1041 17 C12 -0.2213 -9.5125 -13.4022 C.2 1 noname 0.0384 18 C13 -1.8246 -11.1567 -12.4069 C.2 1 noname 0.1077 19 C14 2.2381 0.0289 -13.9740 C.2 1 noname 0.0310 20 C15 2.6368 -2.3024 -14.6597 C.2 1 noname -0.0055 21 N4 -2.8618 -11.4168 -11.5589 N.2 1 noname -0.2059 22 N5 -4.5275 -10.7328 -9.9135 N.3 1 noname -0.0527 23 O2 -0.2663 -8.6647 -14.3197 O.2 1 noname -0.2883 24 N6 0.9852 -10.2928 -13.0984 N.3 1 noname -0.0608 25 O3 -1.3576 -12.2301 -13.1498 O.3 1 noname -0.2253 26 N7 3.2961 0.3693 -14.7894 N.2 1 noname -0.2127 27 C16 3.7266 -1.9334 -15.5000 C.2 1 noname 0.0164 28 C17 -4.5679 -9.9672 -8.6511 C.3 1 noname 0.0325 29 C18 -5.5097 -11.7632 -10.2365 C.3 1 noname 0.0325 30 C19 1.0266 -11.6303 -13.7221 C.3 1 noname 0.0353 31 C20 2.0213 -9.8036 -12.2766 C.3 1 noname 0.0034 32 C21 0.0311 -12.6115 -13.0614 C.3 1 noname 0.0843 33 C22 4.0174 -0.5459 -15.5201 C.2 1 noname 0.0469 34 C23 -5.5013 -10.6197 -7.5664 C.3 1 noname 0.0713 35 C24 -6.3710 -12.2081 -8.9924 C.3 1 noname 0.0713 36 C25 1.7424 -10.1867 -10.8218 C.3 1 noname -0.0519 37 C26 0.2160 -14.0067 -13.6614 C.3 1 noname -0.0342 38 C27 0.3694 -12.6040 -11.5693 C.3 1 noname -0.0342 39 C28 5.1232 -0.0710 -16.3468 C.3 1 noname 0.4330 40 O4 -5.5664 -12.0489 -7.7976 O.3 1 noname -0.3721 41 C29 -6.9738 -10.2042 -7.7375 C.3 1 noname -0.0229 42 C30 -7.5535 -11.2612 -8.7018 C.3 1 noname -0.0229 43 F2 6.0535 0.5491 -15.5533 F 1 noname -0.1645 44 F3 4.6496 0.8184 -17.2764 F 1 noname -0.1645 45 F4 5.7048 -1.1348 -16.9869 F 1 noname -0.1645 46 H1 -2.2113 -7.0505 -9.7013 H 1 noname 0.0660 47 H2 -1.1898 -2.6331 -11.3688 H 1 noname 0.1386 48 H3 -1.0349 -4.9212 -14.1452 H 1 noname 0.0640 49 H4 -1.6451 -7.3279 -14.0481 H 1 noname 0.0630 50 H5 0.3248 -0.8633 -12.6785 H 1 noname 0.1385 51 H6 1.7101 0.8113 -13.4289 H 1 noname 0.0856 52 H7 2.3685 -3.3576 -14.6084 H 1 noname 0.0640 53 H8 4.2948 -2.6579 -16.0834 H 1 noname 0.0645 54 H9 -3.5488 -10.0094 -8.2665 H 1 noname 0.0462 55 H10 -5.0093 -9.0077 -8.9207 H 1 noname 0.0462 56 H11 -6.1844 -11.2849 -10.9465 H 1 noname 0.0462 57 H12 -4.9136 -12.6221 -10.5449 H 1 noname 0.0462 58 H13 0.6936 -11.4804 -14.7491 H 1 noname 0.0465 59 H14 2.0289 -12.0103 -13.5241 H 1 noname 0.0465 60 H15 2.9192 -10.3300 -12.6003 H 1 noname 0.0433 61 H16 1.9665 -8.7181 -12.3586 H 1 noname 0.0433 62 H17 -5.1010 -10.3804 -6.5812 H 1 noname 0.0616 63 H18 -6.6918 -13.2375 -9.1526 H 1 noname 0.0616 64 H19 1.7246 -11.2726 -10.7290 H 1 noname 0.0243 65 H20 2.5259 -9.7803 -10.1824 H 1 noname 0.0243 66 H21 0.7778 -9.7803 -10.5176 H 1 noname 0.0243 67 H22 0.3128 -14.7376 -12.8586 H 1 noname 0.0260 68 H23 -0.6488 -14.2552 -14.2766 H 1 noname 0.0260 69 H24 1.1157 -14.0214 -14.2766 H 1 noname 0.0260 70 H25 0.4509 -13.6299 -11.2101 H 1 noname 0.0260 71 H26 1.3171 -12.0884 -11.4143 H 1 noname 0.0260 72 H27 -0.4188 -12.0884 -11.0207 H 1 noname 0.0260 73 H28 -7.4686 -10.3218 -6.7734 H 1 noname 0.0294 74 H29 -6.9923 -9.2400 -8.2456 H 1 noname 0.0294 75 H30 -7.8137 -10.7572 -9.6326 H 1 noname 0.0294 76 H31 -8.3098 -11.8288 -8.1596 H 1 noname 0.0294 @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 39 44 1 49 39 45 1 50 41 42 1 51 4 46 1 52 5 47 1 53 6 48 1 54 9 49 1 55 12 50 1 56 19 51 1 57 20 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 34 62 1 68 35 63 1 69 36 64 1 70 36 65 1 71 36 66 1 72 37 67 1 73 37 68 1 74 37 69 1 75 38 70 1 76 38 71 1 77 38 72 1 78 41 73 1 79 41 74 1 80 42 75 1 81 42 76 1 @SUBSTRUCTURE 1 noname 1