@MOLECULE 116043 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4534 -1.1720 2.7847 Cl 1 noname -0.0713 2 C1 1.8294 -0.7788 3.0166 C.2 1 noname 0.0351 3 C2 1.3701 -0.2150 4.2457 C.2 1 noname 0.0289 4 C3 0.8627 -0.9957 1.9955 C.2 1 noname 0.0134 5 C4 2.3447 0.1692 5.2821 C.2 1 noname 0.0258 6 C5 0.0088 0.1137 4.5193 C.2 1 noname -0.0010 7 C6 -0.5207 -0.6662 2.2077 C.2 1 noname -0.0049 8 O1 2.6018 -0.5891 6.2421 O.2 1 noname -0.2929 9 N1 3.0135 1.4957 5.1444 N.3 1 noname -0.0646 10 C7 -0.9364 -0.1069 3.4830 C.2 1 noname -0.0162 11 C8 -1.5133 -0.8888 1.1750 C.2 1 noname 0.0475 12 C9 3.6794 1.8346 6.4346 C.3 1 noname 0.0189 13 C10 2.2812 2.6143 4.4267 C.3 1 noname 0.0189 14 N2 -2.6045 -0.0515 1.2392 N.2 1 noname -0.2227 15 C11 -1.4790 -1.8955 0.1404 C.2 1 noname 0.0402 16 C12 2.7884 2.6895 7.3952 C.3 1 noname 0.0113 17 C13 1.7935 3.8001 5.3069 C.3 1 noname 0.0113 18 C14 -3.6858 -0.1241 0.4121 C.2 1 noname 0.0454 19 C15 -0.5372 -2.7935 -0.1152 C.1 1 noname -0.0101 20 C16 -2.6088 -1.9542 -0.6985 C.2 1 noname 0.0369 21 N3 1.6481 3.4042 6.7337 N.3 1 noname -0.3037 22 N4 -3.6549 -1.0957 -0.5441 N.2 1 noname -0.2313 23 C17 0.3017 -3.6203 -0.3790 C.1 1 noname -0.0268 24 C18 -2.6599 -2.9580 -1.7574 C.3 1 noname 0.0467 25 C19 1.2793 4.5742 7.5290 C.3 1 noname -0.0132 26 C20 1.2382 -4.5251 -0.6557 C.2 1 noname -0.0250 27 C21 -3.8698 -3.8686 -1.5391 C.3 1 noname -0.0597 28 C22 2.5006 -4.4761 0.0148 C.2 1 noname 0.0133 29 C23 1.0112 -5.5640 -1.6196 C.2 1 noname -0.0239 30 N5 3.4356 -5.4408 -0.3084 N.2 1 noname -0.2618 31 C24 1.9917 -6.5497 -1.9373 C.2 1 noname -0.0301 32 C25 3.2247 -6.4435 -1.2348 C.2 1 noname 0.0185 33 N6 4.1984 -7.3319 -1.4762 N.3 1 noname -0.1129 34 C26 5.3435 -6.6576 -1.9476 C.3 1 noname -0.0101 35 H1 1.1845 -1.4176 1.0433 H 1 noname 0.0645 36 H2 -0.2977 0.5183 5.4839 H 1 noname 0.0631 37 H3 -1.9791 0.1526 3.6662 H 1 noname 0.0629 38 H4 3.8431 0.8759 6.9269 H 1 noname 0.0449 39 H5 4.5301 2.4570 6.1571 H 1 noname 0.0449 40 H6 3.0190 3.0361 3.7442 H 1 noname 0.0449 41 H7 1.3786 2.1472 4.0327 H 1 noname 0.0449 42 H8 2.3149 1.9878 8.0820 H 1 noname 0.0443 43 H9 3.4268 3.4839 7.7819 H 1 noname 0.0443 44 H10 2.5804 4.5542 5.2930 H 1 noname 0.0443 45 H11 0.7881 4.0553 4.9720 H 1 noname 0.0443 46 H12 -4.5302 0.5582 0.5102 H 1 noname 0.1061 47 H13 -2.8247 -2.4081 -2.6840 H 1 noname 0.0329 48 H14 -1.7638 -3.5667 -1.6370 H 1 noname 0.0329 49 H15 1.3557 4.3319 8.5889 H 1 noname 0.0394 50 H16 1.9524 5.3991 7.2954 H 1 noname 0.0394 51 H17 0.2548 4.8640 7.2954 H 1 noname 0.0394 52 H18 -4.0400 -3.9967 -0.4701 H 1 noname 0.0234 53 H19 -4.7510 -3.4179 -1.9958 H 1 noname 0.0234 54 H20 -3.6806 -4.8401 -1.9958 H 1 noname 0.0234 55 H21 2.7456 -3.7177 0.7583 H 1 noname 0.0853 56 H22 0.0510 -5.6064 -2.1335 H 1 noname 0.0637 57 H23 1.8100 -7.3350 -2.6710 H 1 noname 0.0656 58 H24 4.0894 -8.3253 -1.3301 H 1 noname 0.1292 59 H25 5.9346 -6.3096 -1.1005 H 1 noname 0.0396 60 H26 5.9421 -7.3380 -2.5533 H 1 noname 0.0396 61 H27 5.0390 -5.8041 -2.5533 H 1 noname 0.0396 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 31 57 1 61 33 58 1 62 34 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1