@MOLECULE 174715 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0828 6.9385 -2.7029 Cl 1 noname -0.0829 2 C1 -0.4413 5.5374 -1.9231 C.2 1 noname -0.0034 3 C2 0.0835 4.2805 -2.3596 C.2 1 noname -0.0190 4 C3 -1.3876 5.6662 -0.8594 C.2 1 noname -0.0190 5 C4 -0.3745 3.1001 -1.7016 C.2 1 noname -0.0233 6 C5 -1.8295 4.4731 -0.2108 C.2 1 noname -0.0233 7 C6 -1.3381 3.1765 -0.6310 C.2 1 noname -0.0262 8 C7 -1.7977 1.9476 -0.0446 C.2 1 noname 0.0303 9 N1 -0.9708 0.8365 -0.0364 N.2 1 noname -0.2032 10 C8 -3.1111 1.8110 0.4927 C.2 1 noname -0.0091 11 C9 -1.3238 -0.3852 0.4464 C.2 1 noname 0.0514 12 C10 -3.5176 0.5883 1.0225 C.2 1 noname -0.0134 13 N2 -0.5037 -1.4737 0.3733 N.2 1 noname -0.2304 14 C11 -2.6179 -0.5027 1.0064 C.2 1 noname -0.0109 15 C12 -0.8736 -2.7002 0.8642 C.2 1 noname 0.0952 16 C13 -2.9670 -1.7727 1.4995 C.2 1 noname 0.0566 17 N3 -2.1003 -2.7926 1.4228 N.2 1 noname -0.2370 18 N4 -0.1856 -3.8846 0.8030 N.3 1 noname -0.0559 19 N5 -4.1944 -2.1231 1.9550 N.3 1 noname -0.0853 20 C14 0.4502 -4.2665 -0.4430 C.3 1 noname 0.0145 21 C15 -0.2769 -4.8530 1.9013 C.3 1 noname 0.0063 22 C16 -4.5479 -1.9438 3.3495 C.3 1 noname 0.0365 23 C17 -5.0547 -2.8261 1.0330 C.3 1 noname 0.0284 24 C18 0.1810 -5.7351 -0.9030 C.3 1 noname -0.0373 25 C19 1.9656 -4.0209 -0.4244 C.3 1 noname -0.0490 26 C20 -1.0594 -6.1184 1.4580 C.3 1 noname -0.0398 27 C21 -5.4130 -3.1231 3.9137 C.3 1 noname 0.0625 28 C22 -5.3090 -0.6272 3.5174 C.3 1 noname -0.0469 29 C23 -5.3904 -4.2298 1.6000 C.3 1 noname 0.0599 30 C24 -0.7118 -6.6254 0.0248 C.3 1 noname -0.0506 31 O1 -5.4019 -4.3166 3.0551 O.3 1 noname -0.3783 32 H1 0.8107 4.2238 -3.1696 H 1 noname 0.0638 33 H2 -1.7605 6.6434 -0.5525 H 1 noname 0.0638 34 H3 0.0147 2.1327 -2.0191 H 1 noname 0.0630 35 H4 -2.5445 4.5525 0.6081 H 1 noname 0.0630 36 H5 -3.8097 2.6477 0.4985 H 1 noname 0.0645 37 H6 -4.5190 0.4873 1.4410 H 1 noname 0.0632 38 H7 -0.0559 -3.5688 -1.1102 H 1 noname 0.0469 39 H8 0.7494 -5.1577 2.1063 H 1 noname 0.0435 40 H9 -0.8640 -4.3596 2.6759 H 1 noname 0.0435 41 H10 -3.5814 -1.9120 3.8524 H 1 noname 0.0492 42 H11 -5.9781 -2.2480 0.9982 H 1 noname 0.0459 43 H12 -4.4623 -2.9619 0.1282 H 1 noname 0.0459 44 H13 -0.3798 -5.6420 -1.8330 H 1 noname 0.0282 45 H14 1.1594 -6.2156 -0.9023 H 1 noname 0.0282 46 H15 2.3119 -3.9648 0.6075 H 1 noname 0.0246 47 H16 2.4727 -4.8404 -0.9338 H 1 noname 0.0246 48 H17 2.1880 -3.0833 -0.9338 H 1 noname 0.0246 49 H18 -0.7445 -6.9107 2.1371 H 1 noname 0.0280 50 H19 -2.1063 -5.8173 1.4201 H 1 noname 0.0280 51 H20 -4.9467 -3.4469 4.8442 H 1 noname 0.0582 52 H21 -6.4508 -2.7899 3.9114 H 1 noname 0.0582 53 H22 -5.4332 -0.4122 4.5787 H 1 noname 0.0247 54 H23 -4.7474 0.1797 3.0466 H 1 noname 0.0247 55 H24 -6.2884 -0.7111 3.0466 H 1 noname 0.0247 56 H25 -6.4169 -4.4507 1.3074 H 1 noname 0.0580 57 H26 -4.5819 -4.8944 1.2954 H 1 noname 0.0580 58 H27 -1.6727 -6.6828 -0.4866 H 1 noname 0.0267 59 H28 -0.1265 -7.5303 0.1881 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 20 18 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 24 30 1 33 26 30 1 34 27 31 1 35 29 31 1 36 3 32 1 37 4 33 1 38 5 34 1 39 6 35 1 40 10 36 1 41 12 37 1 42 20 38 1 43 21 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 @SUBSTRUCTURE 1 noname 1