@MOLECULE 116014 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.9269 -6.0069 0.3395 Cl 1 noname -0.0687 2 C1 -2.3957 -6.0372 -0.3678 C.2 1 noname 0.0472 3 C2 -1.5695 -4.8747 -0.4246 C.2 1 noname 0.0742 4 C3 -1.8546 -7.2286 -0.9432 C.2 1 noname 0.0075 5 C4 -0.2408 -4.8879 -0.9672 C.2 1 noname 0.0749 6 C5 -2.1769 -3.6226 0.0715 C.2 1 noname 0.0408 7 C6 -0.5380 -7.2736 -1.5504 C.2 1 noname 0.0073 8 F1 0.4935 -3.8142 -0.9408 F 1 noname -0.1557 9 C7 0.2566 -6.0802 -1.5288 C.2 1 noname 0.0318 10 O1 -3.3550 -3.5940 0.4883 O.2 1 noname -0.2895 11 N1 -1.3364 -2.4013 0.0562 N.3 1 noname -0.0635 12 C8 0.0473 -8.4589 -2.1702 C.2 1 noname 0.0477 13 C9 -1.7813 -1.4593 1.1165 C.3 1 noname 0.0067 14 C10 -1.2277 -1.7822 -1.3070 C.3 1 noname 0.0067 15 N2 1.2834 -8.3327 -2.7978 N.2 1 noname -0.2217 16 C11 -0.5293 -9.7761 -2.1819 C.2 1 noname 0.0411 17 C12 -0.6040 -0.4821 1.3695 C.3 1 noname -0.0317 18 C13 -0.3343 -0.5102 -1.3506 C.3 1 noname -0.0317 19 C14 1.9554 -9.3632 -3.3841 C.2 1 noname 0.0455 20 C15 -1.6695 -10.0825 -1.6593 C.1 1 noname -0.0100 21 C16 0.1744 -10.8357 -2.7866 C.2 1 noname 0.0371 22 C17 -0.0087 0.1062 0.0487 C.3 1 noname -0.0022 23 N3 1.3862 -10.5988 -3.3617 N.2 1 noname -0.2304 24 C18 -2.7330 -10.2325 -1.1375 C.1 1 noname -0.0269 25 C19 -0.3920 -12.1813 -2.7968 C.3 1 noname 0.0467 26 C20 1.4888 0.3741 0.1884 C.3 1 noname 0.0022 27 C21 -0.1831 1.6159 -0.0333 C.3 1 noname 0.0022 28 C22 -3.9011 -10.3778 -0.5552 C.2 1 noname -0.0258 29 C23 -0.5745 -12.6469 -4.2428 C.3 1 noname -0.0597 30 N4 1.2720 1.8188 0.0217 N.3 1 noname -0.3154 31 C24 -3.9849 -10.3669 0.8680 C.2 1 noname 0.0129 32 C25 -5.0579 -10.6018 -1.3575 C.2 1 noname -0.0243 33 N5 -5.2391 -10.5909 1.3879 N.2 1 noname -0.2633 34 C26 -6.3321 -10.8285 -0.7857 C.2 1 noname -0.0315 35 C27 -6.3785 -10.8152 0.6420 C.2 1 noname 0.0173 36 N6 -7.5457 -11.0238 1.2664 N.3 1 noname -0.1209 37 H1 -2.4651 -8.1312 -0.9181 H 1 noname 0.0645 38 H2 1.2623 -6.0792 -1.9492 H 1 noname 0.0660 39 H3 -2.6103 -0.8878 0.6990 H 1 noname 0.0436 40 H4 -1.9279 -2.0518 2.0195 H 1 noname 0.0436 41 H5 -0.7293 -2.5319 -1.9216 H 1 noname 0.0436 42 H6 -2.2388 -1.4591 -1.5547 H 1 noname 0.0436 43 H7 -1.0279 0.3614 1.9143 H 1 noname 0.0286 44 H8 0.1883 -1.0796 1.8206 H 1 noname 0.0286 45 H9 0.6214 -0.8381 -1.7594 H 1 noname 0.0286 46 H10 -0.9224 0.2423 -1.8760 H 1 noname 0.0286 47 H11 2.9235 -9.2034 -3.8587 H 1 noname 0.1061 48 H12 0.3568 -12.8253 -2.3357 H 1 noname 0.0329 49 H13 -1.3832 -12.0927 -2.3520 H 1 noname 0.0329 50 H14 1.8297 0.1611 1.2015 H 1 noname 0.0434 51 H15 2.0369 -0.0232 -0.6659 H 1 noname 0.0434 52 H16 -0.5653 1.9099 -1.0109 H 1 noname 0.0434 53 H17 -0.6495 2.0025 0.8729 H 1 noname 0.0434 54 H18 -0.5787 -13.7363 -4.2760 H 1 noname 0.0234 55 H19 -1.5204 -12.2679 -4.6299 H 1 noname 0.0234 56 H20 0.2456 -12.2679 -4.8527 H 1 noname 0.0234 57 H21 1.8780 2.6250 -0.0329 H 1 noname 0.1222 58 H22 -3.1327 -10.1959 1.5257 H 1 noname 0.0853 59 H23 -4.9652 -10.5997 -2.4436 H 1 noname 0.0637 60 H24 -7.2150 -11.0011 -1.4012 H 1 noname 0.0656 61 H25 -8.1393 -10.2413 1.5017 H 1 noname 0.1257 62 H26 -7.8317 -11.9634 1.5017 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 30 57 1 62 31 58 1 63 32 59 1 64 34 60 1 65 36 61 1 66 36 62 1 @SUBSTRUCTURE 1 noname 1