@MOLECULE 116007 57 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4351 -4.6696 5.7853 Cl 1 noname -0.0687 2 C1 0.3968 -3.3483 5.9340 C.2 1 noname 0.0473 3 C2 0.8351 -2.0072 5.7345 C.2 1 noname 0.0742 4 C3 -0.9749 -3.4934 6.2668 C.2 1 noname 0.0075 5 C4 -0.0020 -0.8532 5.9076 C.2 1 noname 0.0751 6 C5 2.2174 -1.9140 5.2504 C.2 1 noname 0.0428 7 C6 -1.8830 -2.3685 6.4064 C.2 1 noname 0.0075 8 F1 0.4816 0.3462 5.7654 F 1 noname -0.1556 9 C7 -1.3611 -1.0485 6.2355 C.2 1 noname 0.0318 10 O1 2.8609 -2.9660 5.0465 O.2 1 noname -0.2890 11 N1 2.8717 -0.6115 4.9966 N.3 1 noname -0.0573 12 C8 -3.2924 -2.5132 6.7313 C.2 1 noname 0.0477 13 C9 4.2184 -0.4731 5.5850 C.3 1 noname 0.0625 14 C10 2.2983 0.5590 4.2489 C.3 1 noname 0.0228 15 N2 -4.0740 -1.3627 6.8018 N.2 1 noname -0.2217 16 C11 -3.9531 -3.7599 7.0005 C.2 1 noname 0.0411 17 C12 4.0894 0.6842 6.4879 C.2 1 noname -0.0341 18 C13 2.2231 1.7859 5.2209 C.3 1 noname 0.0306 19 C14 -5.3989 -1.3690 7.1142 C.2 1 noname 0.0455 20 C15 -3.3902 -4.9301 6.9795 C.1 1 noname -0.0100 21 C16 -5.3248 -3.7460 7.3234 C.2 1 noname 0.0371 22 N3 4.7706 0.8612 7.6223 N.2 1 noname -0.2327 23 N4 3.1864 1.6778 6.3012 N.3 1 noname -0.0367 24 N5 -5.9953 -2.5642 7.3706 N.2 1 noname -0.2304 25 C17 -2.7318 -5.9232 6.9221 C.1 1 noname -0.0269 26 C18 -6.0234 -4.9964 7.6064 C.3 1 noname 0.0467 27 C19 4.2973 1.9907 8.1714 C.2 1 noname 0.0111 28 C20 3.2993 2.5124 7.3446 C.2 1 noname -0.0688 29 C21 -1.9893 -6.9977 6.8557 C.2 1 noname -0.0258 30 C22 -7.1650 -5.1808 6.6046 C.3 1 noname -0.0597 31 C23 -0.7444 -7.0766 7.5514 C.2 1 noname 0.0129 32 C24 -2.4885 -8.1097 6.1128 C.2 1 noname -0.0243 33 N6 -0.0832 -8.2815 7.4559 N.2 1 noname -0.2633 34 C25 -1.7790 -9.3353 6.0386 C.2 1 noname -0.0315 35 C26 -0.5413 -9.3803 6.7481 C.2 1 noname 0.0173 36 N7 0.1891 -10.5036 6.7290 N.3 1 noname -0.1209 37 H1 -1.3449 -4.5071 6.4209 H 1 noname 0.0645 38 H2 -2.0079 -0.1795 6.3569 H 1 noname 0.0660 39 H3 4.4118 -1.3553 6.1953 H 1 noname 0.0516 40 H4 4.9086 -0.2009 4.7865 H 1 noname 0.0516 41 H5 3.0161 0.8013 3.4652 H 1 noname 0.0452 42 H6 1.2773 0.2822 3.9861 H 1 noname 0.0452 43 H7 2.5287 2.6700 4.6614 H 1 noname 0.0486 44 H8 1.2498 1.7604 5.7107 H 1 noname 0.0486 45 H9 -5.9679 -0.4403 7.1581 H 1 noname 0.1061 46 H10 -5.2987 -5.7913 7.4298 H 1 noname 0.0329 47 H11 -6.4685 -4.8743 8.5939 H 1 noname 0.0329 48 H12 4.6564 2.4066 9.1128 H 1 noname 0.0853 49 H13 2.7088 3.4172 7.4892 H 1 noname 0.0808 50 H14 -8.1004 -5.3319 7.1434 H 1 noname 0.0234 51 H15 -7.2458 -4.2923 5.9783 H 1 noname 0.0234 52 H16 -6.9620 -6.0495 5.9783 H 1 noname 0.0234 53 H17 -0.3188 -6.2556 8.1284 H 1 noname 0.0853 54 H18 -3.4390 -8.0205 5.5868 H 1 noname 0.0637 55 H19 -2.1598 -10.1862 5.4737 H 1 noname 0.0656 56 H20 -0.2689 -11.4038 6.7219 H 1 noname 0.1257 57 H21 1.1977 -10.4501 6.7219 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 2 23 17 23 1 24 18 23 1 25 19 24 2 26 20 25 3 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 30 1 33 27 28 2 34 29 31 2 35 29 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 18 43 1 48 18 44 1 49 19 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 30 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 32 54 1 59 34 55 1 60 36 56 1 61 36 57 1 @SUBSTRUCTURE 1 noname 1