@MOLECULE 50357650 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9850 3.3768 -1.7640 Cl 1 noname -0.0365 2 C1 2.7143 1.7347 -1.4878 C.2 1 noname 0.0512 3 N1 1.7024 1.3561 -0.6361 N.2 1 noname -0.2212 4 C2 3.5373 0.7780 -2.1409 C.2 1 noname 0.0422 5 C3 1.4101 0.0447 -0.3523 C.2 1 noname 0.0003 6 N2 4.5275 1.1260 -2.9739 N.3 1 noname 0.0935 7 C4 3.2286 -0.5765 -1.8419 C.2 1 noname -0.0068 8 C5 2.1740 -1.0195 -0.9534 C.2 1 noname -0.0061 9 S1 3.9299 1.2330 -4.5404 S 1 noname -0.0973 10 C6 1.8867 -2.4339 -0.6779 C.2 1 noname -0.0257 11 O1 2.8410 2.3893 -4.6144 O.2 1 noname -0.1952 12 O2 3.2619 -0.1510 -4.9485 O.2 1 noname -0.1952 13 C7 5.2260 1.5910 -5.6289 C.2 1 noname 0.0164 14 C8 2.6500 -3.4641 -1.3141 C.2 1 noname 0.0095 15 C9 0.8352 -2.8445 0.2239 C.2 1 noname -0.0333 16 C10 4.9525 1.9145 -6.9527 C.2 1 noname 0.0312 17 C11 6.5409 1.5550 -5.1796 C.2 1 noname 0.0312 18 C12 2.3396 -4.8004 -1.0348 C.2 1 noname 0.0593 19 C13 0.5187 -4.2020 0.5267 C.2 1 noname -0.0084 20 C14 5.9939 2.2021 -7.8273 C.2 1 noname 0.0165 21 C15 7.5823 1.8426 -6.0542 C.2 1 noname 0.0165 22 N3 3.0353 -5.7659 -1.6429 N.2 1 noname -0.2419 23 C16 1.3073 -5.1823 -0.1215 C.2 1 noname 0.0195 24 C17 7.3088 2.1661 -7.3780 C.2 1 noname 0.0511 25 C18 2.8241 -7.0826 -1.3988 C.2 1 noname 0.0495 26 N4 1.0951 -6.5173 0.1015 N.2 1 noname -0.2341 27 F1 8.2835 2.4353 -8.1966 F 1 noname -0.1621 28 N5 3.7164 -7.8828 -1.9869 N.3 1 noname -0.0894 29 C19 1.8159 -7.5085 -0.4961 C.2 1 noname 0.0119 30 C20 3.4504 -8.4341 -3.2995 C.3 1 noname 0.0174 31 C21 5.0423 -7.8647 -1.4130 C.3 1 noname 0.0174 32 C22 4.7147 -8.5516 -4.2219 C.3 1 noname 0.0118 33 C23 6.0342 -7.1998 -2.4181 C.3 1 noname 0.0118 34 N6 5.8369 -7.6248 -3.8368 N.3 1 noname -0.2983 35 C24 7.0973 -8.1370 -4.3719 C.3 1 noname 0.0041 36 C25 7.0068 -8.2223 -5.8969 C.3 1 noname -0.0498 37 C26 7.3665 -9.5296 -3.7984 C.3 1 noname -0.0498 38 H1 0.5876 -0.1477 0.3367 H 1 noname 0.0846 39 H2 5.4358 1.2639 -2.5544 H 1 noname 0.1507 40 H3 3.8460 -1.3308 -2.3297 H 1 noname 0.0647 41 H4 3.4605 -3.2329 -2.0052 H 1 noname 0.0652 42 H5 0.2373 -2.0743 0.7111 H 1 noname 0.0629 43 H6 3.9214 1.9427 -7.3051 H 1 noname 0.0640 44 H7 6.7554 1.3013 -4.1415 H 1 noname 0.0640 45 H8 -0.2811 -4.4751 1.2150 H 1 noname 0.0646 46 H9 5.7794 2.4558 -8.8655 H 1 noname 0.0653 47 H10 8.6134 1.8144 -5.7019 H 1 noname 0.0653 48 H11 1.6040 -8.5538 -0.2712 H 1 noname 0.0873 49 H12 3.1027 -9.4472 -3.0972 H 1 noname 0.0448 50 H13 2.7796 -7.7097 -3.7615 H 1 noname 0.0448 51 H14 4.9695 -7.2232 -0.5347 H 1 noname 0.0448 52 H15 5.3244 -8.9116 -1.3014 H 1 noname 0.0448 53 H16 5.1145 -9.5553 -4.0768 H 1 noname 0.0444 54 H17 4.4073 -8.2259 -5.2156 H 1 noname 0.0444 55 H18 5.8163 -6.1318 -2.4115 H 1 noname 0.0444 56 H19 7.0306 -7.5544 -2.1542 H 1 noname 0.0444 57 H20 7.8789 -7.4393 -4.0712 H 1 noname 0.0461 58 H21 6.9887 -9.2686 -6.2018 H 1 noname 0.0246 59 H22 6.0952 -7.7295 -6.2349 H 1 noname 0.0246 60 H23 7.8721 -7.7295 -6.3403 H 1 noname 0.0246 61 H24 7.3573 -9.4821 -2.7094 H 1 noname 0.0246 62 H25 6.5932 -10.2184 -4.1385 H 1 noname 0.0246 63 H26 8.3408 -9.8806 -4.1385 H 1 noname 0.0246 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 2 23 18 23 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 2 29 24 27 1 30 25 28 1 31 25 29 2 32 26 29 1 33 28 30 1 34 28 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 35 36 1 41 35 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 14 41 1 46 15 42 1 47 16 43 1 48 17 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 29 48 1 53 30 49 1 54 30 50 1 55 31 51 1 56 31 52 1 57 32 53 1 58 32 54 1 59 33 55 1 60 33 56 1 61 35 57 1 62 36 58 1 63 36 59 1 64 36 60 1 65 37 61 1 66 37 62 1 67 37 63 1 @SUBSTRUCTURE 1 noname 1