@MOLECULE 116163 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5154 -1.2118 2.9479 Cl 1 noname -0.0713 2 C1 1.8905 -0.7860 3.1034 C.2 1 noname 0.0351 3 C2 1.4032 -0.1318 4.2756 C.2 1 noname 0.0289 4 C3 0.9510 -1.0643 2.0719 C.2 1 noname 0.0134 5 C4 2.3524 0.3144 5.3108 C.2 1 noname 0.0258 6 C5 0.0389 0.2300 4.4849 C.2 1 noname -0.0010 7 C6 -0.4337 -0.7059 2.2193 C.2 1 noname -0.0049 8 O1 2.5721 -0.3767 6.3289 O.2 1 noname -0.2929 9 N1 3.0417 1.6207 5.0999 N.3 1 noname -0.0646 10 C7 -0.8788 -0.0534 3.4392 C.2 1 noname -0.0162 11 C8 -1.3989 -0.9905 1.1760 C.2 1 noname 0.0475 12 C9 3.6744 2.0429 6.3822 C.3 1 noname 0.0189 13 C10 2.3446 2.6934 4.2838 C.3 1 noname 0.0189 14 N2 -2.4808 -0.1392 1.1487 N.2 1 noname -0.2227 15 C11 -1.3476 -2.0682 0.2163 C.2 1 noname 0.0402 16 C12 2.7670 2.9731 7.2534 C.3 1 noname 0.0117 17 C13 1.8468 3.9436 5.0635 C.3 1 noname 0.0117 18 C14 -3.5387 -0.2587 0.2971 C.2 1 noname 0.0454 19 C15 -0.4103 -2.9920 0.0526 C.1 1 noname -0.0101 20 C16 -2.4535 -2.1741 -0.6495 C.2 1 noname 0.0369 21 N3 1.6554 3.6513 6.5097 N.3 1 noname -0.2981 22 N4 -3.4926 -1.2957 -0.5870 N.2 1 noname -0.2313 23 C17 0.4253 -3.8442 -0.1274 C.1 1 noname -0.0269 24 C18 -2.4868 -3.2497 -1.6362 C.3 1 noname 0.0467 25 C19 1.2787 4.8785 7.2093 C.3 1 noname 0.0242 26 C20 1.3577 -4.7762 -0.3118 C.2 1 noname -0.0258 27 C21 -3.7140 -4.1297 -1.3901 C.3 1 noname -0.0597 28 C22 0.8103 4.5354 8.6248 C.3 1 noname 0.0640 29 C23 2.6008 -4.6934 0.3906 C.2 1 noname 0.0129 30 C24 1.1455 -5.8783 -1.2065 C.2 1 noname -0.0243 31 O2 0.4445 5.7274 9.3043 O.3 1 noname -0.3919 32 C25 -0.3980 3.5999 8.5495 C.3 1 noname -0.0377 33 N5 3.5325 -5.6885 0.1640 N.2 1 noname -0.2633 34 C26 2.1221 -6.8943 -1.4248 C.2 1 noname -0.0315 35 C27 3.3356 -6.7518 -0.6953 C.2 1 noname 0.0173 36 N6 4.3045 -7.6654 -0.8447 N.3 1 noname -0.1209 37 H1 1.2947 -1.5559 1.1618 H 1 noname 0.0645 38 H2 -0.2900 0.7050 5.4092 H 1 noname 0.0631 39 H3 -1.9229 0.2295 3.5728 H 1 noname 0.0629 40 H4 3.8116 1.1198 6.9454 H 1 noname 0.0449 41 H5 4.5406 2.6350 6.0868 H 1 noname 0.0449 42 H6 3.1070 3.0579 3.5954 H 1 noname 0.0449 43 H7 1.4478 2.2092 3.8971 H 1 noname 0.0449 44 H8 2.2651 2.3269 7.9735 H 1 noname 0.0444 45 H9 3.4040 3.7860 7.6019 H 1 noname 0.0444 46 H10 2.6433 4.6864 5.0198 H 1 noname 0.0444 47 H11 0.8548 4.1851 4.6818 H 1 noname 0.0444 48 H12 -4.3768 0.4378 0.3218 H 1 noname 0.1061 49 H13 -2.6179 -2.7650 -2.6036 H 1 noname 0.0329 50 H14 -1.6023 -3.8579 -1.4466 H 1 noname 0.0329 51 H15 2.1927 5.4657 7.2987 H 1 noname 0.0457 52 H16 0.4226 5.2817 6.6684 H 1 noname 0.0457 53 H17 -3.8711 -4.2423 -0.3174 H 1 noname 0.0234 54 H18 -4.5912 -3.6635 -1.8388 H 1 noname 0.0234 55 H19 -3.5540 -5.1101 -1.8388 H 1 noname 0.0234 56 H20 1.6155 4.0987 9.2157 H 1 noname 0.0610 57 H21 2.8339 -3.8869 1.0858 H 1 noname 0.0853 58 H22 0.1999 -5.9467 -1.7444 H 1 noname 0.0637 59 H23 0.4891 5.5820 10.2522 H 1 noname 0.2104 60 H24 -0.7250 3.3468 9.5580 H 1 noname 0.0257 61 H25 -1.2098 4.0970 8.0184 H 1 noname 0.0257 62 H26 -0.1201 2.6895 8.0184 H 1 noname 0.0257 63 H27 1.9516 -7.7276 -2.1065 H 1 noname 0.0656 64 H28 4.0695 -8.6461 -0.9009 H 1 noname 0.1257 65 H29 5.2697 -7.3733 -0.9009 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 28 25 1 31 26 29 2 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 32 61 1 65 32 62 1 66 34 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1