@MOLECULE 50161000 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.4792 -6.7499 -1.4941 Cl 1 noname -0.0748 2 C1 8.5633 -5.4287 -0.9827 C.2 1 noname 0.0212 3 C2 7.4065 -5.6310 -0.2391 C.2 1 noname 0.0292 4 C3 8.9655 -4.1377 -1.3049 C.2 1 noname -0.0118 5 C4 6.6519 -4.5425 0.1823 C.2 1 noname 0.0095 6 C5 6.9841 -6.9870 0.0994 C.3 1 noname 0.4176 7 C6 8.2109 -3.0491 -0.8835 C.2 1 noname -0.0224 8 C7 7.0540 -3.2515 -0.1399 C.2 1 noname -0.0099 9 F1 6.1607 -7.4684 -0.8855 F 1 noname -0.1660 10 F2 6.3088 -6.9709 1.2924 F 1 noname -0.1660 11 F3 8.0863 -7.7950 0.2090 F 1 noname -0.1660 12 N1 6.3265 -2.2021 0.2663 N.3 1 noname -0.1351 13 C8 6.7142 -0.9576 -0.0443 C.2 1 noname 0.0430 14 O1 7.7545 -0.7756 -0.7130 O.2 1 noname -0.2730 15 N2 5.9867 0.0919 0.3619 N.3 1 noname -0.0467 16 C9 5.9728 1.3415 -0.4709 C.3 1 noname 0.0204 17 C10 5.2034 -0.0086 1.6404 C.3 1 noname 0.0204 18 C11 4.6759 2.1958 -0.3344 C.3 1 noname 0.0194 19 C12 4.2912 1.2065 1.9443 C.3 1 noname 0.0194 20 N3 3.7822 1.6636 0.6711 N.3 1 noname -0.0582 21 C13 2.4624 1.4952 0.4149 C.2 1 noname 0.0797 22 N4 1.7306 2.5102 -0.1019 N.2 1 noname -0.2565 23 N5 1.8269 0.3267 0.6843 N.2 1 noname -0.2761 24 C14 0.3931 2.3924 -0.3509 C.2 1 noname 0.0414 25 C15 0.5238 0.1164 0.4240 C.2 1 noname 0.0163 26 N6 -0.2025 3.5735 -0.6850 N.3 1 noname -0.0906 27 C16 -0.2726 1.1489 -0.1407 C.2 1 noname -0.0344 28 C17 0.0434 -1.2457 0.7344 C.3 1 noname 0.0502 29 C18 -0.4819 3.9223 -2.0796 C.3 1 noname 0.0281 30 C19 -0.4481 4.5077 0.3964 C.3 1 noname 0.0281 31 C20 -1.7021 0.9552 -0.5247 C.3 1 noname 0.0234 32 C21 -0.6440 -1.8443 -0.4996 C.3 1 noname -0.0008 33 C22 -0.2092 5.4386 -2.3623 C.3 1 noname 0.0599 34 C23 0.3478 5.8076 0.0984 C.3 1 noname 0.0599 35 S1 -2.1392 -0.8202 -0.8065 S.3 1 noname -0.1565 36 O2 0.4911 6.1609 -1.3099 O.3 1 noname -0.3786 37 H1 9.8726 -3.9791 -1.8880 H 1 noname 0.0638 38 H2 5.7448 -4.7011 0.7654 H 1 noname 0.0646 39 H3 8.5262 -2.0368 -1.1362 H 1 noname 0.0639 40 H4 5.4860 -2.3491 0.8066 H 1 noname 0.1385 41 H5 6.7860 1.9511 -0.0769 H 1 noname 0.0449 42 H6 6.0042 0.9921 -1.5029 H 1 noname 0.0449 43 H7 4.5381 -0.8600 1.4975 H 1 noname 0.0449 44 H8 5.9542 -0.0302 2.4303 H 1 noname 0.0449 45 H9 4.9658 3.1775 0.0403 H 1 noname 0.0449 46 H10 4.1253 2.1109 -1.2713 H 1 noname 0.0449 47 H11 3.4281 0.8582 2.5116 H 1 noname 0.0449 48 H12 4.9097 2.0148 2.3344 H 1 noname 0.0449 49 H13 0.9341 -1.8420 0.9324 H 1 noname 0.0340 50 H14 -0.7171 -1.1290 1.5064 H 1 noname 0.0340 51 H15 0.2343 3.3456 -2.6649 H 1 noname 0.0459 52 H16 -1.5512 3.7523 -2.2055 H 1 noname 0.0459 53 H17 -1.5117 4.7420 0.3535 H 1 noname 0.0459 54 H18 -0.0270 4.0477 1.2904 H 1 noname 0.0459 55 H19 -2.2242 1.3289 0.3562 H 1 noname 0.0432 56 H20 -1.7585 1.5034 -1.4651 H 1 noname 0.0432 57 H21 0.0771 -1.7086 -1.3056 H 1 noname 0.0384 58 H22 -0.9327 -2.8487 -0.1899 H 1 noname 0.0384 59 H23 0.4729 5.4844 -3.2113 H 1 noname 0.0580 60 H24 -1.1807 5.9299 -2.4166 H 1 noname 0.0580 61 H25 -0.2293 6.6301 0.5209 H 1 noname 0.0580 62 H26 1.3700 5.6307 0.4330 H 1 noname 0.0580 @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 6 9 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 15 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 28 1 30 25 27 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 35 1 39 33 36 1 40 34 36 1 41 4 37 1 42 5 38 1 43 7 39 1 44 12 40 1 45 16 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1