@MOLECULE 115933 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0627 -2.1941 3.1685 Cl 1 noname -0.0713 2 C1 1.6093 -1.3386 3.2105 C.2 1 noname 0.0351 3 C2 1.3095 -0.4400 4.2729 C.2 1 noname 0.0289 4 C3 0.6383 -1.4854 2.1901 C.2 1 noname 0.0134 5 C4 2.3220 -0.3191 5.3308 C.2 1 noname 0.0256 6 C5 0.0861 0.2926 4.3737 C.2 1 noname -0.0010 7 C6 -0.5968 -0.7526 2.2257 C.2 1 noname -0.0049 8 O1 2.7041 -1.3298 5.9592 O.2 1 noname -0.2929 9 N1 2.8898 1.0280 5.6465 N.3 1 noname -0.0652 10 C7 -0.8620 0.1458 3.3319 C.2 1 noname -0.0162 11 C8 -1.5817 -0.9288 1.1695 C.2 1 noname 0.0475 12 C9 3.6719 0.8933 6.8803 C.3 1 noname 0.0218 13 C10 1.9611 2.1114 6.0570 C.3 1 noname 0.0077 14 N2 -2.6980 -0.1297 1.2771 N.2 1 noname -0.2227 15 C11 -1.5017 -1.8489 0.0583 C.2 1 noname 0.0402 16 C12 2.7065 1.0732 8.0654 C.3 1 noname 0.0235 17 C13 1.5766 1.9459 7.5325 C.3 1 noname -0.0229 18 C14 -3.7470 -0.1438 0.4091 C.2 1 noname 0.0454 19 C15 -0.5554 -2.7200 -0.2740 C.1 1 noname -0.0101 20 C16 -2.5948 -1.8454 -0.8248 C.2 1 noname 0.0369 21 N3 3.3758 1.7217 9.1828 N.3 1 noname -0.3050 22 N4 -3.6577 -1.0194 -0.6326 N.2 1 noname -0.2313 23 C17 0.2728 -3.5273 -0.6212 C.1 1 noname -0.0269 24 C18 -2.5892 -2.7476 -1.9727 C.3 1 noname 0.0467 25 C19 2.4345 1.8780 10.2905 C.3 1 noname -0.0133 26 C20 4.5063 0.9020 9.6159 C.3 1 noname -0.0133 27 C21 1.1956 -4.4118 -0.9919 C.2 1 noname -0.0258 28 C22 -3.7913 -3.6901 -1.8866 C.3 1 noname -0.0597 29 C23 2.4830 -4.4010 -0.3688 C.2 1 noname 0.0129 30 C24 0.9319 -5.3887 -2.0085 C.2 1 noname -0.0243 31 N5 3.4057 -5.3421 -0.7880 N.2 1 noname -0.2633 32 C25 1.8995 -6.3506 -2.4253 C.2 1 noname -0.0315 33 C26 3.1594 -6.2844 -1.7650 C.2 1 noname 0.0173 34 N6 4.1233 -7.1533 -2.0988 N.3 1 noname -0.1209 35 H1 0.8440 -2.1705 1.3677 H 1 noname 0.0645 36 H2 -0.1184 0.9457 5.2221 H 1 noname 0.0631 37 H3 -1.7877 0.7192 3.3810 H 1 noname 0.0629 38 H4 4.0406 -0.1322 6.8999 H 1 noname 0.0452 39 H5 4.3754 1.7257 6.8906 H 1 noname 0.0452 40 H6 2.5253 3.0402 5.9731 H 1 noname 0.0436 41 H7 1.0539 1.9698 5.4696 H 1 noname 0.0436 42 H8 2.3525 0.1324 8.4868 H 1 noname 0.0480 43 H9 1.6421 2.9205 8.0162 H 1 noname 0.0296 44 H10 0.6507 1.3730 7.5842 H 1 noname 0.0296 45 H11 -4.6099 0.5090 0.5409 H 1 noname 0.1061 46 H12 -2.7279 -2.1165 -2.8506 H 1 noname 0.0329 47 H13 -1.6883 -3.3531 -1.8737 H 1 noname 0.0329 48 H14 2.1294 0.8951 10.6495 H 1 noname 0.0394 49 H15 2.9143 2.4278 11.1002 H 1 noname 0.0394 50 H16 1.5580 2.4278 9.9475 H 1 noname 0.0394 51 H17 4.5407 0.8770 10.7051 H 1 noname 0.0394 52 H18 4.3880 -0.1116 9.2328 H 1 noname 0.0394 53 H19 5.4329 1.3294 9.2328 H 1 noname 0.0394 54 H20 -4.0312 -3.8782 -0.8401 H 1 noname 0.0234 55 H21 -4.6487 -3.2315 -2.3791 H 1 noname 0.0234 56 H22 -3.5504 -4.6322 -2.3791 H 1 noname 0.0234 57 H23 2.7557 -3.6894 0.4105 H 1 noname 0.0853 58 H24 -0.0479 -5.4006 -2.4859 H 1 noname 0.0637 59 H25 1.6896 -7.0891 -3.1990 H 1 noname 0.0656 60 H26 3.9010 -8.1305 -2.2246 H 1 noname 0.1257 61 H27 5.0723 -6.8311 -2.2246 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 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 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 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 17 43 1 47 17 44 1 48 18 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 32 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1