@MOLECULE 50396808 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 8.8517 1.0106 2.6454 S 1 noname -0.0613 2 O1 10.0242 0.9812 1.5718 O.2 1 noname -0.1932 3 O2 9.1607 2.1241 3.7374 O.2 1 noname -0.1932 4 N1 7.3545 1.3765 1.8553 N.3 1 noname 0.0110 5 C1 8.7306 -0.5972 3.4456 C.3 1 noname 0.0604 6 C2 7.0960 0.3678 0.7889 C.3 1 noname 0.0290 7 C3 6.2680 1.4700 2.8694 C.3 1 noname 0.0290 8 C4 5.7751 0.7068 0.0397 C.3 1 noname 0.0130 9 C5 4.9780 1.9528 2.1517 C.3 1 noname 0.0130 10 N2 4.6396 1.0688 0.9751 N.3 1 noname -0.2938 11 C6 3.3291 1.3897 0.2818 C.3 1 noname 0.0337 12 C7 2.1282 1.3211 1.2144 C.2 1 noname -0.0281 13 C8 3.3991 2.5933 -0.7282 C.3 1 noname -0.0453 14 C9 1.3009 2.4087 1.5755 C.2 1 noname 0.0182 15 C10 1.8076 0.0910 1.8419 C.2 1 noname 0.0039 16 N3 0.2905 2.2570 2.4690 N.2 1 noname -0.2453 17 C11 0.7579 -0.1137 2.8087 C.2 1 noname 0.0134 18 C12 -0.0309 1.0873 3.1079 C.2 1 noname 0.0634 19 C13 0.6534 -1.4532 3.3602 C.2 1 noname 0.0827 20 N4 -1.1176 1.5300 3.9091 N.3 1 noname 0.0154 21 N5 -0.2958 -1.7350 4.2899 N.2 1 noname -0.2172 22 N6 1.4952 -2.4950 2.9897 N.2 1 noname -0.2385 23 C14 -2.1126 1.1907 4.8242 C.2 1 noname 0.0044 24 C15 -0.4588 -2.9698 4.8373 C.2 1 noname 0.0964 25 C16 1.3781 -3.7545 3.5138 C.2 1 noname 0.0686 26 C17 -3.0312 2.1887 5.3281 C.2 1 noname 0.0025 27 C18 -2.3047 -0.1214 5.3228 C.2 1 noname 0.0228 28 N7 0.3803 -3.9553 4.4386 N.2 1 noname -0.2274 29 N8 -1.4190 -3.2035 5.7423 N.3 1 noname -0.0771 30 C19 2.2722 -4.8354 3.1092 C.3 1 noname 0.0696 31 N9 -4.0081 1.8360 6.2554 N.2 1 noname -0.2146 32 C20 -3.2795 -0.4959 6.2653 C.2 1 noname 0.0783 33 C21 -4.1336 0.5370 6.7188 C.2 1 noname 0.0787 34 F1 -3.3893 -1.7192 6.6944 F 1 noname -0.1465 35 O3 -5.0929 0.2497 7.6241 O.3 1 noname -0.2346 36 C22 -4.5735 0.4205 8.9346 C.3 1 noname 0.0441 37 H1 8.7404 -0.4662 4.5277 H 1 noname 0.0440 38 H2 7.8015 -1.0827 3.1469 H 1 noname 0.0440 39 H3 9.5764 -1.2164 3.1469 H 1 noname 0.0440 40 H4 7.9121 0.4735 0.0743 H 1 noname 0.0458 41 H5 6.9433 -0.5798 1.3056 H 1 noname 0.0458 42 H6 6.0910 0.4547 3.2242 H 1 noname 0.0458 43 H7 6.5691 2.2479 3.5711 H 1 noname 0.0458 44 H8 5.9715 1.6071 -0.5426 H 1 noname 0.0444 45 H9 5.4596 -0.2083 -0.4615 H 1 noname 0.0444 46 H10 4.1581 1.8331 2.8599 H 1 noname 0.0444 47 H11 5.1974 2.9350 1.7330 H 1 noname 0.0444 48 H12 3.1402 0.5336 -0.3658 H 1 noname 0.0515 49 H13 3.4535 3.5302 -0.1739 H 1 noname 0.0250 50 H14 4.2845 2.4902 -1.3554 H 1 noname 0.0250 51 H15 2.5076 2.5935 -1.3554 H 1 noname 0.0250 52 H16 1.4475 3.4012 1.1492 H 1 noname 0.0843 53 H17 2.4175 -0.7666 1.5580 H 1 noname 0.0635 54 H18 -1.2340 2.5228 3.7646 H 1 noname 0.1358 55 H19 -2.9864 3.2279 5.0024 H 1 noname 0.0857 56 H20 -1.6482 -0.9078 4.9505 H 1 noname 0.0672 57 H21 -1.9877 -2.4417 6.0833 H 1 noname 0.1273 58 H22 -1.5740 -4.1415 6.0833 H 1 noname 0.1273 59 H23 2.6762 -5.3239 3.9959 H 1 noname 0.0312 60 H24 1.7182 -5.5619 2.5148 H 1 noname 0.0312 61 H25 3.0897 -4.4274 2.5148 H 1 noname 0.0312 62 H26 -4.3950 -0.5560 9.3848 H 1 noname 0.0535 63 H27 -3.6360 0.9743 8.8845 H 1 noname 0.0535 64 H28 -5.2907 0.9743 9.5404 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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 34 1 37 32 33 1 38 33 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 13 49 1 53 13 50 1 54 13 51 1 55 14 52 1 56 15 53 1 57 20 54 1 58 26 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1