@MOLECULE 251636 67 72 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0885 -3.7991 2.9352 S 1 noname 0.0000 2 O1 0.3517 -3.4183 4.4148 O.2 1 noname 0.0000 3 O2 -0.3793 -5.3601 2.8540 O.2 1 noname 0.0000 4 C1 1.2321 -3.3743 1.7883 C.3 1 noname 0.0000 5 C2 -1.5782 -2.8877 2.4991 C.3 1 noname 0.0000 6 C3 1.2903 -1.9242 1.6285 C.2 1 noname 0.0000 7 C4 0.9586 -4.0262 0.4314 C.3 1 noname 0.0000 8 C5 2.5673 -3.8808 2.3376 C.3 1 noname 0.0000 9 N1 0.2276 -1.2250 1.1544 N.2 1 noname 0.0000 10 C6 2.4455 -1.2022 1.9590 C.2 1 noname 0.0000 11 C7 0.2017 0.1380 0.9783 C.2 1 noname 0.0000 12 O3 3.5579 -1.8447 2.4780 O.3 1 noname 0.0000 13 C8 2.4698 0.2058 1.7238 C.2 1 noname 0.0000 14 N2 -0.9156 0.7891 0.5748 N.2 1 noname 0.0000 15 N3 1.3502 0.8309 1.2562 N.2 1 noname 0.0000 16 C9 4.2173 -1.0842 3.5260 C.3 1 noname 0.0000 17 N4 3.6479 0.8679 2.0217 N.3 1 noname 0.0000 18 C10 -2.1310 0.4908 0.8908 C.2 1 noname 0.0000 19 C11 -1.0134 1.8419 -0.2254 C.2 1 noname 0.0000 20 C12 4.6063 0.3214 2.9885 C.3 1 noname 0.0000 21 C13 3.9866 2.0891 1.3192 C.3 1 noname 0.0000 22 N5 -2.5352 -0.5411 1.5690 N.3 1 noname 0.0000 23 N6 -3.0636 1.2699 0.3905 N.3 1 noname 0.0000 24 C14 -2.3975 2.1016 -0.3522 C.2 1 noname 0.0000 25 C15 -0.0741 2.6606 -0.9339 C.2 1 noname 0.0000 26 C16 4.7374 1.3842 4.1141 C.3 1 noname 0.0000 27 C17 4.6997 3.1324 2.2298 C.3 1 noname 0.0000 28 C18 -2.6366 -0.4939 3.0110 C.3 1 noname 0.0000 29 C19 -3.0685 -1.6180 0.8025 C.3 1 noname 0.0000 30 C20 -2.9600 3.1210 -1.1655 C.2 1 noname 0.0000 31 C21 -0.6050 3.7109 -1.7475 C.2 1 noname 0.0000 32 O4 4.9055 2.7558 3.6307 O.3 1 noname 0.0000 33 C22 -3.8925 -1.3008 3.5524 C.3 1 noname 0.0000 34 C23 -4.5793 -1.8061 1.1723 C.3 1 noname 0.0000 35 C24 -2.0131 3.9268 -1.8609 C.2 1 noname 0.0000 36 O5 -4.9232 -1.5790 2.5704 O.3 1 noname 0.0000 37 H1 -2.0913 -2.5738 3.4081 H 1 noname 0.0000 38 H2 -1.3083 -2.0096 1.9125 H 1 noname 0.0000 39 H3 -2.2371 -3.5279 1.9125 H 1 noname 0.0000 40 H4 0.9802 -5.1108 0.5385 H 1 noname 0.0000 41 H5 -0.0221 -3.7162 0.0705 H 1 noname 0.0000 42 H6 1.7228 -3.7162 -0.2813 H 1 noname 0.0000 43 H7 2.5394 -3.8702 3.4272 H 1 noname 0.0000 44 H8 2.7411 -4.8986 1.9884 H 1 noname 0.0000 45 H9 3.3725 -3.2344 1.9884 H 1 noname 0.0000 46 H10 3.4668 -0.9487 4.3048 H 1 noname 0.0000 47 H11 5.1379 -1.6254 3.7445 H 1 noname 0.0000 48 H12 5.5424 0.1647 2.4527 H 1 noname 0.0000 49 H13 4.7013 1.7801 0.5565 H 1 noname 0.0000 50 H14 3.0268 2.5147 1.0263 H 1 noname 0.0000 51 H15 -4.0616 1.2371 0.5418 H 1 noname 0.0000 52 H16 0.9999 2.4914 -0.8571 H 1 noname 0.0000 53 H17 3.7882 1.3965 4.6498 H 1 noname 0.0000 54 H18 5.6620 1.1665 4.6487 H 1 noname 0.0000 55 H19 5.7104 3.2443 1.8373 H 1 noname 0.0000 56 H20 4.0378 3.9966 2.2853 H 1 noname 0.0000 57 H21 -1.7373 -0.9991 3.3633 H 1 noname 0.0000 58 H22 -2.7936 0.5607 3.2378 H 1 noname 0.0000 59 H23 -3.0052 -1.2903 -0.2352 H 1 noname 0.0000 60 H24 -2.5204 -2.5017 1.1293 H 1 noname 0.0000 61 H25 -4.0361 3.2733 -1.2495 H 1 noname 0.0000 62 H26 0.0786 4.3613 -2.2931 H 1 noname 0.0000 63 H27 -3.5401 -2.2903 3.8436 H 1 noname 0.0000 64 H28 -4.3957 -0.6652 4.2810 H 1 noname 0.0000 65 H29 -5.1336 -1.0352 0.6369 H 1 noname 0.0000 66 H30 -4.8150 -2.8580 1.0113 H 1 noname 0.0000 67 H31 -2.3768 4.7325 -2.4986 H 1 noname 0.0000 @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 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 1 14 11 15 2 15 12 16 1 16 13 17 1 17 13 15 1 18 14 18 2 19 14 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 22 29 1 31 23 24 1 32 24 30 1 33 25 31 2 34 26 32 1 35 27 32 1 36 28 33 1 37 29 34 1 38 30 35 2 39 31 35 1 40 33 36 1 41 34 36 1 42 5 37 1 43 5 38 1 44 5 39 1 45 7 40 1 46 7 41 1 47 7 42 1 48 8 43 1 49 8 44 1 50 8 45 1 51 16 46 1 52 16 47 1 53 20 48 1 54 21 49 1 55 21 50 1 56 23 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 27 55 1 61 27 56 1 62 28 57 1 63 28 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 31 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 @SUBSTRUCTURE 1 noname 1