@MOLECULE DB07090 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.0622 6.2085 -5.2612 Cl 1 noname -0.0839 2 C1 4.7847 4.7002 -4.5584 C.2 1 noname -0.0147 3 C2 3.8254 4.5637 -3.5618 C.2 1 noname -0.0015 4 C3 5.5154 3.5939 -4.9759 C.2 1 noname -0.0307 5 C4 3.5968 3.3210 -2.9827 C.2 1 noname -0.0208 6 C5 3.0579 5.7257 -3.1233 C.3 1 noname 0.0145 7 C6 5.2867 2.3511 -4.3968 C.2 1 noname -0.0553 8 N1 2.6719 3.1894 -2.0220 N.3 1 noname -0.1382 9 C7 4.3274 2.2147 -3.4002 C.2 1 noname -0.0354 10 C8 2.4515 1.9913 -1.4637 C.2 1 noname 0.1314 11 O1 3.1086 0.9965 -1.8392 O.2 1 noname -0.2744 12 C9 1.3906 1.8404 -0.3615 C.3 1 noname 0.0544 13 C10 1.3622 0.3878 0.0767 C.3 1 noname 0.0177 14 C11 -0.0280 2.1793 -0.8376 C.3 1 noname 0.0338 15 N2 -0.0707 -0.0048 0.0314 N.3 1 noname -0.0672 16 C12 -0.8125 0.8588 -0.8831 C.2 1 noname 0.0434 17 C13 -0.7542 -0.9369 0.9988 C.3 1 noname 0.0171 18 O2 -1.8387 0.5889 -1.5438 O.2 1 noname -0.2948 19 C14 -1.5102 -0.1806 2.1610 C.3 1 noname -0.0370 20 C15 0.1363 -2.1363 1.4536 C.3 1 noname -0.0370 21 C16 -1.4137 -0.7800 3.6096 C.3 1 noname -0.0518 22 C17 0.9011 -1.9081 2.7909 C.3 1 noname -0.0518 23 C18 -0.0336 -1.4483 3.9515 C.3 1 noname -0.0532 24 H1 6.2677 3.7009 -5.7574 H 1 noname 0.0638 25 H2 3.0370 5.7574 -2.0339 H 1 noname 0.0281 26 H3 3.5245 6.6342 -3.5043 H 1 noname 0.0281 27 H4 2.0392 5.6532 -3.5043 H 1 noname 0.0281 28 H5 5.8597 1.4836 -4.7242 H 1 noname 0.0623 29 H6 2.1410 3.9933 -1.7186 H 1 noname 0.1371 30 H7 4.1481 1.2401 -2.9461 H 1 noname 0.0639 31 H8 1.6635 2.5213 0.4447 H 1 noname 0.0416 32 H9 1.8849 -0.2016 -0.6767 H 1 noname 0.0443 33 H10 1.6786 0.3441 1.1189 H 1 noname 0.0443 34 H11 -0.4867 2.8033 -0.0706 H 1 noname 0.0369 35 H12 0.0524 2.5448 -1.8613 H 1 noname 0.0369 36 H13 -1.5272 -1.3991 0.3848 H 1 noname 0.0472 37 H14 -1.0248 0.7930 2.2286 H 1 noname 0.0282 38 H15 -2.5669 -0.2459 1.9015 H 1 noname 0.0282 39 H16 -0.5525 -2.9587 1.6465 H 1 noname 0.0282 40 H17 0.9066 -2.2384 0.6892 H 1 noname 0.0282 41 H18 -1.5049 0.0697 4.2862 H 1 noname 0.0267 42 H19 -2.1474 -1.5854 3.6441 H 1 noname 0.0267 43 H20 1.2907 -2.8827 3.0850 H 1 noname 0.0267 44 H21 1.5859 -1.0799 2.6086 H 1 noname 0.0267 45 H22 0.5322 -0.6711 4.4651 H 1 noname 0.0266 46 H23 -0.2924 -2.3694 4.4738 H 1 noname 0.0266 @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 1 8 5 9 2 9 7 9 1 10 8 10 1 11 10 11 2 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 1 19 16 18 2 20 17 19 1 21 17 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 23 1 26 4 24 1 27 6 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 9 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 17 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1