@MOLECULE 116041 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4017 -1.3400 3.0056 Cl 1 noname -0.0713 2 C1 1.7865 -0.8633 3.1052 C.2 1 noname 0.0351 3 C2 1.2834 -0.1802 4.2540 C.2 1 noname 0.0289 4 C3 0.8713 -1.1258 2.0480 C.2 1 noname 0.0134 5 C4 2.2133 0.2498 5.3133 C.2 1 noname 0.0258 6 C5 -0.0750 0.2252 4.4164 C.2 1 noname -0.0010 7 C6 -0.5057 -0.7238 2.1479 C.2 1 noname -0.0049 8 O1 2.3801 -0.4349 6.3456 O.2 1 noname -0.2929 9 N1 2.9485 1.5320 5.1091 N.3 1 noname -0.0646 10 C7 -0.9681 -0.0431 3.3457 C.2 1 noname -0.0162 11 C8 -1.4464 -0.9920 1.0782 C.2 1 noname 0.0475 12 C9 3.5538 1.9507 6.4057 C.3 1 noname 0.0189 13 C10 2.3102 2.6151 4.2594 C.3 1 noname 0.0189 14 N2 -2.5003 -0.1087 1.0073 N.2 1 noname -0.2227 15 C11 -1.3984 -2.0825 0.1329 C.2 1 noname 0.0402 16 C12 2.6488 2.9186 7.2374 C.3 1 noname 0.0116 17 C13 1.8270 3.8893 5.0088 C.3 1 noname 0.0116 18 C14 -3.5345 -0.2067 0.1244 C.2 1 noname 0.0454 19 C15 -0.4853 -3.0363 0.0092 C.1 1 noname -0.0101 20 C16 -2.4797 -2.1656 -0.7658 C.2 1 noname 0.0369 21 N3 1.5821 3.6209 6.4516 N.3 1 noname -0.3009 22 N4 -3.4928 -1.2555 -0.7459 N.2 1 noname -0.2313 23 C17 0.3290 -3.9155 -0.1347 C.1 1 noname -0.0268 24 C18 -2.5154 -3.2519 -1.7407 C.3 1 noname 0.0467 25 C19 1.2217 4.8675 7.1249 C.3 1 noname -0.0045 26 C20 1.2377 -4.8775 -0.2792 C.2 1 noname -0.0250 27 C21 -3.7760 -4.0912 -1.5232 C.3 1 noname -0.0597 28 C22 0.6994 4.5562 8.5289 C.3 1 noname -0.0524 29 C23 2.4605 -4.8237 0.4608 C.2 1 noname 0.0133 30 C24 1.0196 -5.9837 -1.1674 C.2 1 noname -0.0239 31 N5 3.3677 -5.8492 0.2748 N.2 1 noname -0.2618 32 C25 1.9709 -7.0314 -1.3434 C.2 1 noname -0.0301 33 C26 3.1651 -6.9166 -0.5780 C.2 1 noname 0.0185 34 N6 4.1097 -7.8609 -0.6865 N.3 1 noname -0.1129 35 C27 5.3094 -7.2755 -1.1404 C.3 1 noname -0.0101 36 H1 1.2278 -1.6388 1.1548 H 1 noname 0.0645 37 H2 -0.4177 0.7214 5.3244 H 1 noname 0.0631 38 H3 -2.0068 0.2729 3.4432 H 1 noname 0.0629 39 H4 3.6452 1.0309 6.9835 H 1 noname 0.0449 40 H5 4.4464 2.5126 6.1309 H 1 noname 0.0449 41 H6 3.1044 2.9479 3.5912 H 1 noname 0.0449 42 H7 1.4114 2.1535 3.8504 H 1 noname 0.0449 43 H8 2.1053 2.2968 7.9488 H 1 noname 0.0444 44 H9 3.2993 3.7161 7.5964 H 1 noname 0.0444 45 H10 2.6469 4.6071 4.9817 H 1 noname 0.0444 46 H11 0.8552 4.1560 4.5935 H 1 noname 0.0444 47 H12 -4.3512 0.5151 0.1149 H 1 noname 0.1061 48 H13 -2.6015 -2.7755 -2.7173 H 1 noname 0.0329 49 H14 -1.6562 -3.8841 -1.5166 H 1 noname 0.0329 50 H15 2.1500 5.4278 7.2362 H 1 noname 0.0427 51 H16 0.3955 5.2897 6.5529 H 1 noname 0.0427 52 H17 -3.9537 -4.2095 -0.4543 H 1 noname 0.0234 53 H18 -4.6294 -3.5902 -1.9801 H 1 noname 0.0234 54 H19 -3.6429 -5.0718 -1.9801 H 1 noname 0.0234 55 H20 0.6483 3.4762 8.6664 H 1 noname 0.0243 56 H21 1.3731 4.9854 9.2706 H 1 noname 0.0243 57 H22 -0.2952 4.9854 8.6500 H 1 noname 0.0243 58 H23 2.6965 -4.0160 1.1537 H 1 noname 0.0853 59 H24 0.0895 -6.0301 -1.7339 H 1 noname 0.0637 60 H25 1.7962 -7.8675 -2.0206 H 1 noname 0.0656 61 H26 3.9474 -8.8333 -0.4669 H 1 noname 0.1292 62 H27 5.9159 -6.9797 -0.2844 H 1 noname 0.0396 63 H28 5.8602 -7.9971 -1.7438 H 1 noname 0.0396 64 H29 5.0797 -6.3974 -1.7438 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 25 28 1 31 26 29 2 32 26 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 24 48 1 52 24 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 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 32 60 1 64 34 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1