@MOLECULE 116159 68 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4509 -1.2193 3.0144 Cl 1 noname -0.0713 2 C1 1.8215 -0.7949 3.1192 C.2 1 noname 0.0351 3 C2 1.2987 -0.1359 4.2734 C.2 1 noname 0.0289 4 C3 0.9136 -1.0791 2.0614 C.2 1 noname 0.0134 5 C4 2.2159 0.3162 5.3344 C.2 1 noname 0.0258 6 C5 -0.0717 0.2250 4.4402 C.2 1 noname -0.0010 7 C6 -0.4753 -0.7218 2.1657 C.2 1 noname -0.0049 8 O1 2.4058 -0.3700 6.3619 O.2 1 noname -0.2929 9 N1 2.9097 1.6224 5.1382 N.3 1 noname -0.0646 10 C7 -0.9574 -0.0643 3.3688 C.2 1 noname -0.0162 11 C8 -1.4086 -1.0124 1.0953 C.2 1 noname 0.0475 12 C9 2.2361 2.6904 4.2968 C.3 1 noname 0.0190 13 C10 3.5033 2.0512 6.4369 C.3 1 noname 0.0190 14 N2 -2.4901 -0.1626 1.0318 N.2 1 noname -0.2227 15 C11 -1.3273 -2.0944 0.1426 C.2 1 noname 0.0402 16 C12 1.7137 3.9435 5.0555 C.3 1 noname 0.0119 17 C13 2.5692 2.9842 7.2763 C.3 1 noname 0.0119 18 C14 -3.5219 -0.2874 0.1495 C.2 1 noname 0.0454 19 C15 -0.3845 -3.0177 0.0112 C.1 1 noname -0.0101 20 C16 -2.4067 -2.2057 -0.7554 C.2 1 noname 0.0369 21 N3 1.4795 3.6575 6.4966 N.3 1 noname -0.2957 22 N4 -3.4482 -1.3283 -0.7280 N.2 1 noname -0.2313 23 C17 0.4571 -3.8697 -0.1398 C.1 1 noname -0.0269 24 C18 -2.4092 -3.2858 -1.7377 C.3 1 noname 0.0467 25 C19 1.0807 4.8875 7.1790 C.3 1 noname 0.0303 26 C20 1.3958 -4.8013 -0.2920 C.2 1 noname -0.0258 27 C21 -3.6422 -4.1662 -1.5244 C.3 1 noname -0.0597 28 C22 2.2851 5.8249 7.2862 C.3 1 noname 0.0616 29 C23 0.5705 4.5502 8.5815 C.3 1 noname -0.0473 30 C24 2.6172 -4.7137 0.4469 C.2 1 noname 0.0129 31 C25 1.2116 -5.9077 -1.1875 C.2 1 noname -0.0243 32 O2 1.8977 7.0195 7.9489 O.3 1 noname -0.3829 33 N5 3.5564 -5.7085 0.2528 N.2 1 noname -0.2633 34 C26 2.1955 -6.9234 -1.3719 C.2 1 noname -0.0315 35 C27 3.0156 7.8894 8.0484 C.3 1 noname 0.0356 36 C28 3.3865 -6.7760 -0.6071 C.2 1 noname 0.0173 37 N6 4.3605 -7.6890 -0.7232 N.3 1 noname -0.1209 38 H1 1.2849 -1.5744 1.1643 H 1 noname 0.0645 39 H2 -0.4287 0.7038 5.3520 H 1 noname 0.0631 40 H3 -2.0054 0.2178 3.4697 H 1 noname 0.0629 41 H4 3.0183 3.0528 3.6298 H 1 noname 0.0449 42 H5 1.3518 2.2033 3.8857 H 1 noname 0.0449 43 H6 3.6247 1.1309 7.0082 H 1 noname 0.0449 44 H7 4.3772 2.6431 6.1649 H 1 noname 0.0449 45 H8 2.5103 4.6872 5.0323 H 1 noname 0.0444 46 H9 0.7333 4.1820 4.6432 H 1 noname 0.0444 47 H10 2.0467 2.3406 7.9841 H 1 noname 0.0444 48 H11 3.1945 3.7995 7.6400 H 1 noname 0.0444 49 H12 -4.3612 0.4082 0.1460 H 1 noname 0.1061 50 H13 -2.5118 -2.8057 -2.7109 H 1 noname 0.0329 51 H14 -1.5301 -3.8919 -1.5190 H 1 noname 0.0329 52 H15 0.2909 5.3425 6.5813 H 1 noname 0.0488 53 H16 -3.8184 -4.2921 -0.4561 H 1 noname 0.0234 54 H17 -4.5105 -3.6926 -1.9826 H 1 noname 0.0234 55 H18 -3.4761 -5.1412 -1.9826 H 1 noname 0.0234 56 H19 3.0211 5.3556 7.9391 H 1 noname 0.0582 57 H20 2.5665 6.1297 6.2782 H 1 noname 0.0582 58 H21 0.5268 3.4677 8.7016 H 1 noname 0.0247 59 H22 1.2471 4.9713 9.3252 H 1 noname 0.0247 60 H23 -0.4257 4.9713 8.7168 H 1 noname 0.0247 61 H24 2.8284 -3.9037 1.1450 H 1 noname 0.0853 62 H25 0.2827 -5.9798 -1.7531 H 1 noname 0.0637 63 H26 2.0465 -7.7600 -2.0545 H 1 noname 0.0656 64 H27 3.2448 8.0678 9.0990 H 1 noname 0.0529 65 H28 3.8766 7.4318 7.5613 H 1 noname 0.0529 66 H29 2.7834 8.8365 7.5613 H 1 noname 0.0529 67 H30 4.1293 -8.6712 -0.7670 H 1 noname 0.1257 68 H31 5.3257 -7.3949 -0.7670 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 25 21 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 30 33 1 36 31 34 2 37 32 35 1 38 33 36 2 39 34 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 34 63 1 67 35 64 1 68 35 65 1 69 35 66 1 70 37 67 1 71 37 68 1 @SUBSTRUCTURE 1 noname 1