@MOLECULE 116162 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.9861 2.4045 -5.0214 Cl 1 noname -0.0713 2 C1 1.5849 2.1153 -3.4710 C.2 1 noname 0.0351 3 C2 1.9659 3.1878 -2.6083 C.2 1 noname 0.0289 4 C3 1.7319 0.7923 -2.9674 C.2 1 noname 0.0134 5 C4 1.7145 4.5733 -3.0118 C.2 1 noname 0.0258 6 C5 2.5088 3.0201 -1.2997 C.2 1 noname -0.0010 7 C6 2.2521 0.5684 -1.6409 C.2 1 noname -0.0049 8 O1 2.6180 5.2895 -3.4949 O.2 1 noname -0.2929 9 N1 0.3284 5.0880 -2.8181 N.3 1 noname -0.0646 10 C7 2.6414 1.6919 -0.8210 C.2 1 noname -0.0162 11 C8 2.4070 -0.7851 -1.1209 C.2 1 noname 0.0475 12 C9 0.3410 6.5573 -3.0380 C.3 1 noname 0.0190 13 C10 -0.5115 4.5555 -1.6765 C.3 1 noname 0.0190 14 N2 2.3248 -0.8714 0.2738 N.2 1 noname -0.2227 15 C11 2.6574 -1.9866 -1.8885 C.2 1 noname 0.0402 16 C12 0.6547 7.3302 -1.7340 C.3 1 noname 0.0120 17 C13 -0.6988 5.4964 -0.4583 C.3 1 noname 0.0120 18 C14 2.5009 -2.0282 0.9652 C.2 1 noname 0.0454 19 C15 2.7697 -2.1444 -3.2122 C.1 1 noname -0.0101 20 C16 2.8359 -3.1620 -1.1195 C.2 1 noname 0.0369 21 N3 0.2845 6.6238 -0.4497 N.3 1 noname -0.2952 22 N4 2.7610 -3.1551 0.2543 N.2 1 noname -0.2313 23 C17 2.8773 -2.3162 -4.4016 C.1 1 noname -0.0269 24 C18 3.1081 -4.4213 -1.8062 C.3 1 noname 0.0467 25 C19 -0.0239 7.5398 0.6808 C.3 1 noname 0.0357 26 C20 2.9878 -2.4789 -5.6977 C.2 1 noname -0.0258 27 C21 4.4590 -4.9721 -1.3450 C.3 1 noname -0.0597 28 C22 1.1573 8.4089 1.1177 C.3 1 noname 0.0696 29 C23 -1.1934 8.5395 0.5102 C.3 1 noname -0.0349 30 C24 2.5389 -1.4543 -6.5956 C.2 1 noname 0.0129 31 C25 3.5629 -3.6892 -6.2365 C.2 1 noname -0.0243 32 O2 2.0832 7.6299 1.8514 O.3 1 noname -0.3914 33 C26 0.5081 9.4491 2.0231 C.3 1 noname -0.0254 34 C27 -0.9407 9.6291 1.5501 C.3 1 noname -0.0492 35 N5 2.6791 -1.6760 -7.9462 N.2 1 noname -0.2633 36 C28 3.6946 -3.8889 -7.6436 C.2 1 noname -0.0315 37 C29 3.2313 -2.8370 -8.4837 C.2 1 noname 0.0173 38 N6 3.3279 -2.9655 -9.8140 N.3 1 noname -0.1209 39 H1 1.4459 -0.0498 -3.5977 H 1 noname 0.0645 40 H2 2.8101 3.8721 -0.6903 H 1 noname 0.0631 41 H3 3.0437 1.5341 0.1796 H 1 noname 0.0629 42 H4 1.1666 6.7426 -3.7252 H 1 noname 0.0449 43 H5 -0.6772 6.8181 -3.3266 H 1 noname 0.0449 44 H6 -1.5060 4.4215 -2.1022 H 1 noname 0.0449 45 H7 0.0419 3.6941 -1.3026 H 1 noname 0.0449 46 H8 1.7396 7.4286 -1.6986 H 1 noname 0.0444 47 H9 0.0270 8.2210 -1.7563 H 1 noname 0.0444 48 H10 -1.6768 5.9646 -0.5694 H 1 noname 0.0444 49 H11 -0.4741 4.9081 0.4314 H 1 noname 0.0444 50 H12 2.4357 -2.0513 2.0530 H 1 noname 0.1061 51 H13 2.3379 -5.1170 -1.4731 H 1 noname 0.0329 52 H14 3.1976 -4.1729 -2.8637 H 1 noname 0.0329 53 H15 -0.2873 6.7563 1.3913 H 1 noname 0.0494 54 H16 4.4929 -4.9859 -0.2556 H 1 noname 0.0234 55 H17 4.5872 -5.9855 -1.7254 H 1 noname 0.0234 56 H18 5.2592 -4.3372 -1.7254 H 1 noname 0.0234 57 H19 1.7650 8.8172 0.3101 H 1 noname 0.0616 58 H20 -1.1011 8.9984 -0.4741 H 1 noname 0.0283 59 H21 -2.1148 8.0281 0.7888 H 1 noname 0.0283 60 H22 2.0963 -0.5180 -6.2557 H 1 noname 0.0853 61 H23 3.9072 -4.4737 -5.5626 H 1 noname 0.0637 62 H24 1.9335 7.7558 2.7913 H 1 noname 0.2105 63 H25 0.4718 9.0234 3.0258 H 1 noname 0.0293 64 H26 1.0257 10.3926 1.8499 H 1 noname 0.0293 65 H27 -1.0012 10.5887 1.0368 H 1 noname 0.0268 66 H28 -1.5911 9.4239 2.4005 H 1 noname 0.0268 67 H29 4.1277 -4.8000 -8.0564 H 1 noname 0.0656 68 H30 2.4919 -3.0140 -10.3787 H 1 noname 0.1257 69 H31 4.2367 -3.0140 -10.2521 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 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 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 2 39 33 34 1 40 35 37 2 41 36 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 36 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1