@MOLECULE 50108116 55 59 1 SMALL USER_CHARGES @ATOM 1 S1 -6.5416 -0.9172 0.4025 S 1 noname -0.0966 2 O1 -5.0744 -0.3069 0.3490 O.2 1 noname -0.1952 3 O2 -7.4325 -0.2561 -0.7365 O.2 1 noname -0.1952 4 N1 -6.4664 -2.5781 0.1613 N.3 1 noname 0.0956 5 C1 -7.2462 -0.5903 1.9484 C.2 1 noname 0.0164 6 C2 -6.0630 -2.8297 -1.0915 C.2 1 noname 0.0410 7 C3 -8.6183 -0.7209 2.1284 C.2 1 noname 0.0312 8 C4 -6.4402 -0.1970 3.0104 C.2 1 noname 0.0312 9 C5 -4.6992 -2.9755 -1.4440 C.2 1 noname 0.0677 10 C6 -6.9708 -2.9731 -2.1816 C.2 1 noname -0.0038 11 C7 -9.1844 -0.4582 3.3704 C.2 1 noname 0.0165 12 C8 -7.0063 0.0656 4.2524 C.2 1 noname 0.0165 13 O3 -3.7604 -2.8571 -0.4811 O.3 1 noname -0.2399 14 N2 -4.2997 -3.2331 -2.7312 N.2 1 noname -0.2227 15 C9 -6.6002 -3.2423 -3.5424 C.2 1 noname -0.0183 16 C10 -8.3784 -0.0649 4.4324 C.2 1 noname 0.0511 17 C11 -3.5101 -4.1305 0.0951 C.3 1 noname 0.0441 18 C12 -5.1853 -3.3685 -3.7697 C.2 1 noname 0.0029 19 C13 -7.5853 -3.3774 -4.6123 C.2 1 noname -0.0094 20 F1 -8.9082 0.1809 5.5949 F 1 noname -0.1621 21 C14 -7.1598 -3.6487 -5.9663 C.2 1 noname -0.0379 22 C15 -9.0039 -3.2514 -4.3870 C.2 1 noname 0.0146 23 N3 -8.1140 -3.7641 -6.9175 N.3 1 noname -0.0583 24 C16 -10.0049 -3.3696 -5.3690 C.2 1 noname 0.0231 25 N4 -7.9193 -4.0028 -8.1679 N.2 1 noname -0.2711 26 C17 -9.4427 -3.6347 -6.6437 C.2 1 noname 0.0371 27 C18 -9.1394 -4.0316 -8.7302 C.2 1 noname 0.1153 28 N5 -10.0938 -3.8050 -7.7973 N.2 1 noname -0.1587 29 N6 -9.3776 -4.2533 -10.0301 N.3 1 noname -0.0780 30 C19 -10.6366 -4.2610 -10.4888 C.2 1 noname 0.0527 31 O4 -11.5889 -4.0614 -9.7041 O.2 1 noname -0.2718 32 N7 -10.8748 -4.4826 -11.7887 N.3 1 noname -0.0542 33 C20 -12.1996 -4.4907 -12.2713 C.3 1 noname 0.0154 34 C21 -12.1923 -4.7644 -13.7766 C.3 1 noname -0.0358 35 C22 -12.5424 -5.8862 -12.7968 C.3 1 noname -0.0358 36 H1 -6.6541 -3.3843 0.7401 H 1 noname 0.1507 37 H2 -9.2503 -1.0292 1.2956 H 1 noname 0.0640 38 H3 -5.3642 -0.0946 2.8692 H 1 noname 0.0640 39 H4 -8.0323 -2.8686 -1.9569 H 1 noname 0.0648 40 H5 -10.2603 -0.5606 3.5116 H 1 noname 0.0653 41 H6 -6.3742 0.3740 5.0852 H 1 noname 0.0653 42 H7 -3.5265 -4.0472 1.1818 H 1 noname 0.0535 43 H8 -4.2791 -4.8326 -0.2270 H 1 noname 0.0535 44 H9 -2.5326 -4.4894 -0.2270 H 1 noname 0.0535 45 H10 -4.7722 -3.5726 -4.7575 H 1 noname 0.0846 46 H11 -6.1196 -3.7663 -6.2700 H 1 noname 0.0820 47 H12 -9.3538 -3.0467 -3.3752 H 1 noname 0.0630 48 H13 -11.0718 -3.2693 -5.1693 H 1 noname 0.0660 49 H14 -8.6081 -4.4145 -10.6642 H 1 noname 0.1417 50 H15 -10.0774 -4.6393 -12.3885 H 1 noname 0.1326 51 H16 -12.6349 -3.7597 -11.5900 H 1 noname 0.0469 52 H17 -13.0299 -4.3479 -14.3361 H 1 noname 0.0283 53 H18 -11.2077 -4.8320 -14.2393 H 1 noname 0.0283 54 H19 -11.7738 -6.6459 -12.6550 H 1 noname 0.0283 55 H20 -13.5960 -6.1618 -12.7518 H 1 noname 0.0283 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 18 1 21 16 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 23 26 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 29 1 32 27 28 1 33 29 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 33 34 1 38 33 35 1 39 34 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 17 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 21 46 1 51 22 47 1 52 24 48 1 53 29 49 1 54 32 50 1 55 33 51 1 56 34 52 1 57 34 53 1 58 35 54 1 59 35 55 1 @SUBSTRUCTURE 1 noname 1