@MOLECULE 50396820 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 8.6504 0.7262 2.6346 S 1 noname -0.0612 2 O1 9.4138 1.9205 3.3552 O.2 1 noname -0.1932 3 O2 8.1507 -0.3177 3.7249 O.2 1 noname -0.1932 4 N1 7.2880 1.3518 1.7672 N.3 1 noname 0.0112 5 C1 9.7677 -0.0940 1.4863 C.3 1 noname 0.0604 6 C2 7.0060 0.4808 0.5888 C.3 1 noname 0.0316 7 C3 6.1316 1.4911 2.6934 C.3 1 noname 0.0290 8 C4 5.7942 1.0137 -0.2305 C.3 1 noname 0.0216 9 C5 4.9396 2.1564 1.9516 C.3 1 noname 0.0133 10 N2 4.6351 1.3807 0.6948 N.3 1 noname -0.2912 11 C6 6.3430 2.1444 -1.1349 C.3 1 noname -0.0482 12 C7 3.2271 1.4632 0.1324 C.3 1 noname 0.0340 13 C8 2.0889 1.3648 1.1435 C.2 1 noname -0.0281 14 C9 3.0494 2.5275 -1.0011 C.3 1 noname -0.0452 15 C10 1.2753 2.4578 1.5296 C.2 1 noname 0.0182 16 C11 1.8043 0.1344 1.7850 C.2 1 noname 0.0039 17 N3 0.2808 2.2952 2.4476 N.2 1 noname -0.2453 18 C12 0.7769 -0.0708 2.7793 C.2 1 noname 0.0134 19 C13 -0.0279 1.1184 3.0934 C.2 1 noname 0.0634 20 C14 0.7290 -1.4344 3.3204 C.2 1 noname 0.0827 21 N4 -1.1136 1.5376 3.9097 N.3 1 noname 0.0154 22 N5 -0.2000 -1.7074 4.2729 N.2 1 noname -0.2172 23 N6 1.5609 -2.4871 2.9553 N.2 1 noname -0.2385 24 C15 -2.0932 1.2192 4.8628 C.2 1 noname 0.0044 25 C16 -0.3456 -2.9285 4.8578 C.2 1 noname 0.0964 26 C17 1.4533 -3.7331 3.5178 C.2 1 noname 0.0686 27 C18 -3.0104 2.2141 5.3573 C.2 1 noname 0.0025 28 C19 -2.2459 -0.0890 5.4024 C.2 1 noname 0.0228 29 N7 0.4946 -3.9308 4.4638 N.2 1 noname -0.2274 30 N8 -1.2839 -3.1402 5.7907 N.3 1 noname -0.0771 31 C20 2.3426 -4.8180 3.1132 C.3 1 noname 0.0696 32 N9 -3.9545 1.8602 6.3053 N.2 1 noname -0.2146 33 C21 -3.2096 -0.4528 6.3739 C.2 1 noname 0.0783 34 C22 -4.0755 0.5849 6.8183 C.2 1 noname 0.0787 35 F1 -3.2983 -1.6666 6.8339 F 1 noname -0.1465 36 O3 -5.0199 0.3207 7.7461 O.3 1 noname -0.2346 37 C23 -4.4829 0.5364 9.0429 C.3 1 noname 0.0441 38 H1 10.5218 -0.6476 2.0458 H 1 noname 0.0440 39 H2 9.2023 -0.7830 0.8588 H 1 noname 0.0440 40 H3 10.2557 0.6518 0.8588 H 1 noname 0.0440 41 H4 7.8854 0.5584 -0.0506 H 1 noname 0.0461 42 H5 6.7153 -0.4855 1.0010 H 1 noname 0.0461 43 H6 5.8303 0.4758 2.9512 H 1 noname 0.0458 44 H7 6.4549 2.1787 3.4750 H 1 noname 0.0458 45 H8 5.3303 0.2700 -0.8784 H 1 noname 0.0478 46 H9 4.0631 2.0569 2.5918 H 1 noname 0.0444 47 H10 5.2693 3.1439 1.6286 H 1 noname 0.0444 48 H11 6.7339 2.9496 -0.5129 H 1 noname 0.0247 49 H12 7.1414 1.7510 -1.7641 H 1 noname 0.0247 50 H13 5.5401 2.5283 -1.7641 H 1 noname 0.0247 51 H14 3.1258 0.4917 -0.3514 H 1 noname 0.0515 52 H15 2.8999 2.0212 -1.9547 H 1 noname 0.0250 53 H16 2.1830 3.1513 -0.7811 H 1 noname 0.0250 54 H17 3.9415 3.1513 -1.0568 H 1 noname 0.0250 55 H18 1.4187 3.4527 1.1082 H 1 noname 0.0843 56 H19 2.4203 -0.7159 1.4925 H 1 noname 0.0635 57 H20 -1.2550 2.5209 3.7273 H 1 noname 0.1358 58 H21 -2.9899 3.2471 5.0099 H 1 noname 0.0857 59 H22 -1.5750 -0.8703 5.0452 H 1 noname 0.0672 60 H23 -1.8301 -2.3668 6.1423 H 1 noname 0.1273 61 H24 -1.4450 -4.0732 6.1423 H 1 noname 0.1273 62 H25 2.7445 -5.3083 3.9999 H 1 noname 0.0312 63 H26 1.7853 -5.5421 2.5188 H 1 noname 0.0312 64 H27 3.1619 -4.4137 2.5188 H 1 noname 0.0312 65 H28 -4.2858 -0.4242 9.5189 H 1 noname 0.0535 66 H29 -3.5531 1.0995 8.9620 H 1 noname 0.0535 67 H30 -5.1977 1.0995 9.6430 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 1 35 28 33 2 36 32 34 2 37 33 35 1 38 33 34 1 39 34 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 11 49 1 53 11 50 1 54 12 51 1 55 14 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 21 57 1 61 27 58 1 62 28 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 37 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1