@MOLECULE 71722042 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.4516 4.6065 -2.3193 Cl 1 noname -0.0697 2 S1 -5.1962 -9.8389 7.7828 S.2 1 noname 0.1482 3 F1 -2.7574 7.9825 -7.5040 F 1 noname -0.1652 4 O1 -5.6091 -4.3967 3.4666 O.3 1 noname -0.3629 5 O2 -3.8604 3.1367 -4.7758 O.3 1 noname -0.2677 6 O3 -4.3063 -11.1483 7.6352 O.2 1 noname -0.3172 7 N1 -5.1543 -6.3945 5.6749 N.3 1 noname -0.3103 8 N2 -3.0576 0.2659 -0.1894 N.3 1 noname 0.0045 9 N3 -1.7510 -3.4923 -1.3151 N.2 1 noname -0.2422 10 N4 -1.4738 -1.1528 -1.1956 N.2 1 noname -0.2332 11 C1 -4.8123 -3.2428 1.4241 C.2 1 noname -0.0176 12 C2 -5.1733 -3.2904 2.8097 C.2 1 noname 0.0550 13 C3 -3.3572 -2.1116 -0.1232 C.2 1 noname -0.0051 14 C4 -5.5705 -4.2128 4.8036 C.2 1 noname 0.0407 15 C5 -5.9726 -5.1906 5.8106 C.3 1 noname 0.0429 16 C6 -4.3700 -2.0127 0.8454 C.2 1 noname 0.0101 17 C7 -2.8859 -3.4050 -0.5721 C.2 1 noname 0.0662 18 C8 -4.8487 -2.3644 3.8165 C.2 1 noname 0.0054 19 C9 -4.5314 -4.4994 0.8044 C.2 1 noname -0.0043 20 C10 -5.5569 -7.3736 6.6833 C.3 1 noname 0.0025 21 C11 -5.0833 -2.9351 5.0608 C.2 1 noname 0.0080 22 C12 -2.6281 -0.9644 -0.5019 C.2 1 noname 0.0481 23 C13 -3.5348 -4.6117 -0.1958 C.2 1 noname 0.0015 24 C14 -4.7006 -8.6335 6.5413 C.3 1 noname 0.0183 25 C15 -3.2542 0.9691 -1.3129 C.2 1 noname -0.0322 26 C16 -1.0163 -2.3673 -1.6048 C.2 1 noname 0.0521 27 C17 -3.7030 2.2827 -1.2411 C.2 1 noname -0.0154 28 C18 -3.0095 0.3850 -2.5503 C.2 1 noname -0.0446 29 C19 -3.6622 2.4282 -3.6439 C.2 1 noname 0.0072 30 C20 -3.9070 3.0122 -2.4065 C.2 1 noname 0.0138 31 C21 -3.2135 1.1146 -3.7158 C.2 1 noname -0.0215 32 C22 -6.9301 -10.2624 7.5492 C.3 1 noname -0.0057 33 C23 -2.6629 3.8153 -5.1251 C.3 1 noname 0.0786 34 C24 -2.8772 4.5815 -6.3493 C.2 1 noname -0.0269 35 C25 -2.7099 5.9614 -6.3437 C.2 1 noname 0.0032 36 C26 -3.2485 3.9312 -7.5203 C.2 1 noname -0.0521 37 C27 -2.9139 6.6909 -7.5092 C.2 1 noname 0.0258 38 C28 -3.4525 4.6607 -8.6858 C.2 1 noname -0.0420 39 C29 -3.2852 6.0406 -8.6802 C.2 1 noname -0.0079 40 H1 -7.0225 -5.4470 5.6692 H 1 noname 0.0500 41 H2 -5.8329 -4.7665 6.8050 H 1 noname 0.0500 42 H3 -4.7673 -1.1143 1.1200 H 1 noname 0.0638 43 H4 -4.4959 -1.4206 3.6579 H 1 noname 0.0651 44 H5 -5.0561 -5.3274 1.0864 H 1 noname 0.0630 45 H6 -6.6068 -7.6300 6.5419 H 1 noname 0.0432 46 H7 -5.4172 -6.9495 7.6776 H 1 noname 0.0432 47 H8 -4.9301 -2.5065 5.9736 H 1 noname 0.0648 48 H9 -4.1699 -6.1541 5.8075 H 1 noname 0.1226 49 H10 -3.2966 -5.5075 -0.6215 H 1 noname 0.0645 50 H11 -4.8403 -9.0576 5.5469 H 1 noname 0.0359 51 H12 -3.6506 -8.3771 6.6827 H 1 noname 0.0359 52 H13 -3.8913 0.2021 0.3022 H 1 noname 0.1357 53 H14 -0.1392 -2.4419 -2.1201 H 1 noname 0.1062 54 H15 -3.8826 2.7114 -0.3331 H 1 noname 0.0656 55 H16 -2.6802 -0.5789 -2.6030 H 1 noname 0.0640 56 H17 -3.0339 0.6859 -4.6237 H 1 noname 0.0651 57 H18 -7.5401 -9.3648 7.6504 H 1 noname 0.0310 58 H19 -7.2302 -10.9924 8.3010 H 1 noname 0.0310 59 H20 -7.0698 -10.6865 6.5549 H 1 noname 0.0310 60 H21 -2.3797 4.4912 -4.3183 H 1 noname 0.0623 61 H22 -1.8670 3.0882 -5.2862 H 1 noname 0.0623 62 H23 -2.4375 6.4387 -5.4844 H 1 noname 0.0657 63 H24 -3.3712 2.9186 -7.5244 H 1 noname 0.0626 64 H25 -3.7249 4.1834 -9.5451 H 1 noname 0.0623 65 H26 -3.4349 6.5759 -9.5355 H 1 noname 0.0653 @BOND 1 1 30 1 2 2 6 2 3 2 24 1 4 2 32 1 5 3 37 1 6 4 12 1 7 4 14 1 8 5 29 1 9 5 33 1 10 7 15 1 11 7 20 1 12 7 48 1 13 8 22 1 14 8 25 1 15 8 52 1 16 9 17 1 17 9 26 2 18 10 22 2 19 10 26 1 20 11 12 1 21 11 16 2 22 11 19 1 23 12 18 2 24 13 16 1 25 13 17 2 26 13 22 1 27 14 15 1 28 14 21 2 29 15 40 1 30 15 41 1 31 16 42 1 32 17 23 1 33 18 21 1 34 18 43 1 35 19 23 2 36 19 44 1 37 20 24 1 38 20 45 1 39 20 46 1 40 21 47 1 41 23 49 1 42 24 50 1 43 24 51 1 44 25 27 2 45 25 28 1 46 26 53 1 47 27 30 1 48 27 54 1 49 28 31 2 50 28 55 1 51 29 30 2 52 29 31 1 53 31 56 1 54 32 57 1 55 32 58 1 56 32 59 1 57 33 34 1 58 33 60 1 59 33 61 1 60 34 35 2 61 34 36 1 62 35 37 1 63 35 62 1 64 36 38 2 65 36 63 1 66 37 39 2 67 38 39 1 68 38 64 1 69 39 65 1 @SUBSTRUCTURE 1 noname 1