@MOLECULE 116010 61 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.2488 -6.4571 -0.9072 Cl 1 noname -0.0687 2 C1 -2.8763 -5.9124 0.6453 C.2 1 noname 0.0472 3 C2 -2.2049 -4.6686 0.8570 C.2 1 noname 0.0742 4 C3 -3.2178 -6.6732 1.8011 C.2 1 noname 0.0075 5 C4 -1.8247 -4.2140 2.1605 C.2 1 noname 0.0749 6 C5 -1.9556 -3.8511 -0.3555 C.2 1 noname 0.0408 7 C6 -2.9050 -6.2205 3.1419 C.2 1 noname 0.0073 8 F1 -1.1597 -3.1054 2.3069 F 1 noname -0.1557 9 C7 -2.1847 -4.9906 3.2859 C.2 1 noname 0.0318 10 O1 -2.3982 -4.2161 -1.4661 O.2 1 noname -0.2895 11 N1 -1.1760 -2.5971 -0.2349 N.3 1 noname -0.0635 12 C8 -3.2839 -6.9349 4.3590 C.2 1 noname 0.0477 13 C9 -1.8771 -1.5293 0.5320 C.3 1 noname 0.0068 14 C10 -0.6238 -2.1602 -1.5549 C.3 1 noname 0.0068 15 N2 -3.0276 -6.3156 5.5758 N.2 1 noname -0.2217 16 C11 -3.8961 -8.2326 4.4175 C.2 1 noname 0.0411 17 C12 -0.7429 -0.6140 1.0471 C.3 1 noname -0.0298 18 C13 0.0873 -0.7669 -1.5428 C.3 1 noname -0.0298 19 C14 -3.2949 -6.8739 6.7890 C.2 1 noname 0.0455 20 C15 -4.2248 -8.9400 3.3866 C.1 1 noname -0.0100 21 C16 -4.1612 -8.8048 5.6803 C.2 1 noname 0.0371 22 C17 0.0865 -0.0544 -0.1479 C.3 1 noname 0.0196 23 N3 -3.8520 -8.1145 6.8139 N.2 1 noname -0.2304 24 C18 -4.4904 -9.4990 2.3655 C.1 1 noname -0.0269 25 C19 -4.7644 -10.1312 5.7718 C.3 1 noname 0.0467 26 C20 1.5007 0.3674 0.2288 C.3 1 noname 0.0546 27 C21 -0.1925 1.4375 -0.2327 C.3 1 noname 0.0546 28 C22 -4.7780 -10.1006 1.2436 C.2 1 noname -0.0258 29 C23 -3.8215 -11.0692 6.5281 C.3 1 noname -0.0597 30 O2 1.1489 1.7535 0.1532 O.3 1 noname -0.3799 31 C24 -5.0976 -9.3486 0.0747 C.2 1 noname 0.0129 32 C25 -4.7855 -11.5255 1.2226 C.2 1 noname -0.0243 33 N4 -5.4061 -10.0847 -1.0463 N.2 1 noname -0.2633 34 C26 -5.1094 -12.2512 0.0498 C.2 1 noname -0.0315 35 C27 -5.4238 -11.4657 -1.0999 C.2 1 noname 0.0173 36 N5 -5.7411 -12.0769 -2.2494 N.3 1 noname -0.1209 37 H1 -3.7306 -7.6241 1.6561 H 1 noname 0.0645 38 H2 -1.9032 -4.6365 4.2776 H 1 noname 0.0660 39 H3 -2.4795 -0.9634 -0.1786 H 1 noname 0.0436 40 H4 -2.3509 -2.0057 1.3903 H 1 noname 0.0436 41 H5 0.1438 -2.8970 -1.7916 H 1 noname 0.0436 42 H6 -1.4966 -2.0562 -2.1995 H 1 noname 0.0436 43 H7 -1.2267 0.2402 1.5208 H 1 noname 0.0287 44 H8 -0.0717 -1.2495 1.6248 H 1 noname 0.0287 45 H9 1.1338 -0.9677 -1.7721 H 1 noname 0.0287 46 H10 -0.5022 -0.1290 -2.2014 H 1 noname 0.0287 47 H11 -3.0694 -6.3430 7.7139 H 1 noname 0.1061 48 H12 -5.6634 -10.0107 6.3761 H 1 noname 0.0329 49 H13 -4.8410 -10.4969 4.7478 H 1 noname 0.0329 50 H14 1.7274 0.1015 1.2613 H 1 noname 0.0573 51 H15 2.2073 0.1237 -0.5645 H 1 noname 0.0573 52 H16 -0.3604 1.7465 -1.2644 H 1 noname 0.0573 53 H17 -0.8834 1.7517 0.5496 H 1 noname 0.0573 54 H18 -3.9577 -10.9337 7.6010 H 1 noname 0.0234 55 H19 -4.0452 -12.1021 6.2610 H 1 noname 0.0234 56 H20 -2.7898 -10.8402 6.2610 H 1 noname 0.0234 57 H21 -5.1057 -8.2592 0.0397 H 1 noname 0.0853 58 H22 -4.5364 -12.0761 2.1297 H 1 noname 0.0637 59 H23 -5.1163 -13.3410 0.0332 H 1 noname 0.0656 60 H24 -6.7038 -12.3073 -2.4498 H 1 noname 0.1257 61 H25 -5.0175 -12.3073 -2.9153 H 1 noname 0.1257 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 2 35 28 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 9 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 19 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 29 54 1 59 29 55 1 60 29 56 1 61 31 57 1 62 32 58 1 63 34 59 1 64 36 60 1 65 36 61 1 @SUBSTRUCTURE 1 noname 1