@MOLECULE DB01948 55 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.8160 -1.6863 -0.5483 Cl 1 noname -0.0723 2 C1 3.9100 -2.4865 0.6285 C.2 1 noname 0.0228 3 C2 2.7761 -1.8844 1.1613 C.2 1 noname 0.0434 4 C3 4.2974 -3.7479 1.0653 C.2 1 noname -0.0197 5 N1 2.4027 -0.6683 0.7402 N.3 1 noname -0.1027 6 C4 2.0297 -2.5437 2.1310 C.2 1 noname 0.0228 7 C5 3.5510 -4.4072 2.0350 C.2 1 noname -0.0425 8 C6 1.0685 -0.3959 0.7714 C.2 1 noname -0.0076 9 C7 3.4498 0.2092 0.3042 C.2 1 noname 0.1448 10 Cl2 0.6535 -1.8129 2.7776 Cl 1 noname -0.0723 11 C8 2.4171 -3.8051 2.5678 C.2 1 noname -0.0197 12 C9 0.5648 0.8778 0.3307 C.2 1 noname -0.0106 13 C10 0.1820 -1.3955 1.2575 C.2 1 noname -0.0242 14 O1 4.6501 -0.1399 0.3103 O.2 1 noname -0.2710 15 C11 3.0060 1.6203 -0.1767 C.3 1 noname 0.0262 16 C12 -0.8321 1.1600 0.3656 C.2 1 noname -0.0247 17 C13 1.4791 1.9159 -0.1885 C.3 1 noname -0.0174 18 C14 -1.2155 -1.1039 1.3059 C.2 1 noname -0.0400 19 C15 -1.3196 2.3853 -0.0737 C.2 1 noname 0.0068 20 C16 -1.7195 0.1580 0.8611 C.2 1 noname -0.0381 21 C17 -2.1427 -2.1091 1.8171 C.3 1 noname 0.0164 22 C18 -2.6845 2.6452 -0.0332 C.2 1 noname 0.0481 23 C19 -0.4423 3.3508 -0.5535 C.2 1 noname -0.0184 24 C20 -2.3094 -1.9281 3.3272 C.3 1 noname -0.0337 25 C21 -1.5899 -3.5063 1.5289 C.3 1 noname -0.0337 26 F1 -3.5057 1.7415 0.4159 F 1 noname -0.1602 27 C22 -3.1721 3.8705 -0.4725 C.2 1 noname 0.0451 28 C23 -0.9298 4.5761 -0.9929 C.2 1 noname -0.0086 29 C24 -3.2811 -2.9815 3.8629 C.3 1 noname -0.0042 30 C25 -2.5616 -4.5598 2.0646 C.3 1 noname -0.0042 31 C26 -2.2947 4.8359 -0.9524 C.2 1 noname 0.0359 32 N2 -3.2257 -4.3310 3.3338 N.3 1 noname -0.3166 33 F2 -2.7510 5.9828 -1.3635 F 1 noname -0.1637 34 H1 5.1866 -4.2200 0.6475 H 1 noname 0.0638 35 H2 3.8548 -5.3964 2.3775 H 1 noname 0.0623 36 H3 1.8317 -4.3221 3.3281 H 1 noname 0.0638 37 H4 0.5644 -2.3621 1.5852 H 1 noname 0.0642 38 H5 3.4245 2.3142 0.5524 H 1 noname 0.0364 39 H6 3.3145 1.6752 -1.2207 H 1 noname 0.0364 40 H7 1.1994 2.0074 -1.2380 H 1 noname 0.0321 41 H8 1.3309 2.7559 0.4902 H 1 noname 0.0321 42 H9 -2.7903 0.3580 0.9002 H 1 noname 0.0632 43 H10 -3.0919 -1.9566 1.3035 H 1 noname 0.0353 44 H11 0.6280 3.1470 -0.5853 H 1 noname 0.0631 45 H12 -1.3392 -2.1367 3.7781 H 1 noname 0.0286 46 H13 -2.7829 -0.9579 3.4775 H 1 noname 0.0286 47 H14 -1.5696 -3.6193 0.4450 H 1 noname 0.0286 48 H15 -0.6696 -3.6055 2.1045 H 1 noname 0.0286 49 H16 -4.2424 4.0742 -0.4408 H 1 noname 0.0684 50 H17 -0.2418 5.3332 -1.3691 H 1 noname 0.0653 51 H18 -3.0280 -3.1108 4.9152 H 1 noname 0.0428 52 H19 -4.2762 -2.6384 3.5800 H 1 noname 0.0428 53 H20 -3.3842 -4.5952 1.3503 H 1 noname 0.0428 54 H21 -1.9613 -5.4506 2.2491 H 1 noname 0.0428 55 H22 -3.6428 -5.0986 3.8406 H 1 noname 0.1222 @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 1 9 6 10 1 10 6 11 2 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 2 15 9 15 1 16 12 16 1 17 12 17 1 18 13 18 2 19 15 17 1 20 16 19 1 21 16 20 2 22 18 21 1 23 18 20 1 24 19 22 2 25 19 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 2 31 24 29 1 32 25 30 1 33 27 31 2 34 28 31 1 35 29 32 1 36 30 32 1 37 31 33 1 38 4 34 1 39 7 35 1 40 11 36 1 41 13 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 17 41 1 46 20 42 1 47 21 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 32 55 1 @SUBSTRUCTURE 1 noname 1