@MOLECULE 50134602 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 6.3225 -4.2402 1.8636 S 1 noname -0.1497 2 O1 7.5163 -4.8114 2.7449 O.2 1 noname -0.1950 3 O2 6.8597 -3.0580 0.9460 O.2 1 noname -0.1950 4 N1 5.0726 -3.6421 2.9029 N.3 1 noname 0.0120 5 N2 5.6868 -5.5037 0.8641 N.3 1 noname -0.0046 6 C1 5.6430 -2.6011 3.8247 C.3 1 noname 0.0189 7 C2 3.8479 -3.3494 2.0931 C.3 1 noname 0.0189 8 C3 5.1172 -1.1393 3.6241 C.3 1 noname -0.0230 9 C4 2.8888 -2.3792 2.8210 C.3 1 noname -0.0230 10 C5 3.6092 -1.0252 3.2030 C.3 1 noname 0.0167 11 N3 3.3981 -0.0088 2.1935 N.3 1 noname -0.0674 12 C6 2.1143 0.3430 1.9499 C.2 1 noname 0.0911 13 N4 1.3966 -0.3963 1.0539 N.2 1 noname -0.2087 14 N5 1.5053 1.2340 2.7741 N.2 1 noname -0.2353 15 C7 0.0404 -0.3127 1.0412 C.2 1 noname 0.0618 16 C8 0.1572 1.3996 2.8004 C.2 1 noname 0.0293 17 N6 -0.6832 -1.1113 0.2008 N.3 1 noname -0.0939 18 C9 -0.6085 0.6054 1.9326 C.2 1 noname 0.0100 19 C10 -2.0500 -1.0451 0.1419 C.2 1 noname 0.1312 20 C11 -0.0044 -2.0282 -0.6279 C.3 1 noname 0.0012 21 C12 -2.0109 0.7000 1.8859 C.2 1 noname 0.0431 22 O3 -2.6933 -1.7822 -0.6361 O.2 1 noname -0.2607 23 C13 -2.7150 -0.1244 0.9808 C.2 1 noname 0.0753 24 O4 -4.0576 -0.0351 0.9419 O.3 1 noname -0.1761 25 C14 -4.4210 0.8832 0.0215 C.2 1 noname 0.0486 26 C15 -5.7670 1.1511 -0.1991 C.2 1 noname 0.0719 27 C16 -3.4492 1.5608 -0.7056 C.2 1 noname 0.0087 28 F1 -6.6765 0.5169 0.4814 F 1 noname -0.1523 29 C17 -6.1412 2.0967 -1.1467 C.2 1 noname 0.0523 30 C18 -3.8234 2.5063 -1.6532 C.2 1 noname -0.0010 31 C19 -5.1694 2.7742 -1.8738 C.2 1 noname 0.0308 32 F2 -5.5196 3.6592 -2.7608 F 1 noname -0.1650 33 H1 4.7201 -5.4790 0.5726 H 1 noname 0.1413 34 H2 6.2828 -6.2652 0.5726 H 1 noname 0.1413 35 H3 5.3157 -2.9077 4.8182 H 1 noname 0.0446 36 H4 6.7059 -2.5769 3.5844 H 1 noname 0.0446 37 H5 4.2022 -2.8326 1.2012 H 1 noname 0.0446 38 H6 3.3234 -4.3004 1.9998 H 1 noname 0.0446 39 H7 5.1841 -0.6683 4.6048 H 1 noname 0.0296 40 H8 5.6868 -0.7370 2.7863 H 1 noname 0.0296 41 H9 2.1124 -2.1282 2.0982 H 1 noname 0.0296 42 H10 2.6233 -2.8684 3.7582 H 1 noname 0.0296 43 H11 3.0923 -0.6202 4.0730 H 1 noname 0.0470 44 H12 4.1320 0.4460 1.6695 H 1 noname 0.1315 45 H13 -0.2852 2.1285 3.4795 H 1 noname 0.0848 46 H14 0.5299 -2.7499 -0.0100 H 1 noname 0.0404 47 H15 -0.7245 -2.5513 -1.2572 H 1 noname 0.0404 48 H16 0.7061 -1.4922 -1.2572 H 1 noname 0.0404 49 H17 -2.5401 1.3965 2.5363 H 1 noname 0.0660 50 H18 -2.3937 1.3506 -0.5326 H 1 noname 0.0652 51 H19 -7.1967 2.3068 -1.3197 H 1 noname 0.0685 52 H20 -3.0614 3.0376 -2.2234 H 1 noname 0.0654 @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 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 19 23 1 25 21 23 2 26 23 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 26 29 1 32 27 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 11 44 1 48 16 45 1 49 20 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 27 50 1 54 29 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1