@MOLECULE 50384257 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 3.0359 2.0806 -2.3416 S 1 noname 0.0460 2 O1 4.5277 1.7534 -2.7838 O.2 1 noname -0.1914 3 O2 3.0537 3.1619 -1.1760 O.2 1 noname -0.1914 4 C1 2.2411 0.5767 -1.7528 C.3 1 noname 0.0993 5 C2 2.1217 2.7308 -3.7493 C.3 1 noname 0.0463 6 C3 3.0547 -0.0234 -0.6995 C.2 1 noname 0.0258 7 N1 4.3456 -0.4147 -0.9585 N.2 1 noname -0.2479 8 C4 2.5220 -0.2071 0.5954 C.2 1 noname -0.0039 9 C5 5.2047 -0.9719 -0.0344 C.2 1 noname 0.0720 10 C6 3.4135 -0.7872 1.5405 C.2 1 noname 0.0451 11 N2 4.6934 -1.1180 1.2110 N.2 1 noname -0.2317 12 C7 6.5422 -1.4169 -0.2590 C.2 1 noname -0.0152 13 N3 3.0579 -1.1761 2.7812 N.3 1 noname -0.0926 14 C8 7.3316 -2.0546 0.7812 C.2 1 noname -0.0089 15 C9 7.1076 -1.2172 -1.5602 C.2 1 noname -0.0198 16 C10 3.1545 -0.2897 3.9170 C.3 1 noname 0.0281 17 C11 2.8664 -2.5889 2.9667 C.3 1 noname 0.0281 18 C12 8.6664 -2.4716 0.5192 C.2 1 noname -0.0303 19 C13 8.4431 -1.6303 -1.8340 C.2 1 noname -0.0452 20 C14 3.7326 -0.9761 5.2231 C.3 1 noname 0.0599 21 C15 3.9590 -3.1644 3.9276 C.3 1 noname 0.0599 22 C16 9.2003 -2.2466 -0.7897 C.2 1 noname -0.0313 23 C17 9.4697 -3.1113 1.5571 C.3 1 noname 0.0714 24 O3 4.3459 -2.3005 5.0442 O.3 1 noname -0.3786 25 O4 9.8511 -4.4098 1.1274 O.3 1 noname -0.3798 26 C18 10.6323 -5.0320 2.1368 C.3 1 noname 0.0360 27 H1 1.3115 0.8193 -1.2380 H 1 noname 0.0530 28 H2 2.2492 -0.1836 -2.5337 H 1 noname 0.0530 29 H3 1.7350 1.9037 -4.3447 H 1 noname 0.0426 30 H4 1.2919 3.3411 -3.3930 H 1 noname 0.0426 31 H5 2.7847 3.3411 -4.3625 H 1 noname 0.0426 32 H6 1.5001 0.0774 0.8464 H 1 noname 0.0675 33 H7 6.9156 -2.2231 1.7745 H 1 noname 0.0634 34 H8 6.5177 -0.7476 -2.3474 H 1 noname 0.0630 35 H9 3.8707 0.4682 3.5995 H 1 noname 0.0459 36 H10 2.1209 -0.0109 4.1223 H 1 noname 0.0459 37 H11 1.8992 -2.6814 3.4608 H 1 noname 0.0459 38 H12 3.0188 -3.0275 1.9805 H 1 noname 0.0459 39 H13 8.8768 -1.4778 -2.8223 H 1 noname 0.0622 40 H14 4.5575 -0.3526 5.5680 H 1 noname 0.0580 41 H15 2.8841 -1.1695 5.8794 H 1 noname 0.0580 42 H16 3.5234 -4.0399 4.4092 H 1 noname 0.0580 43 H17 4.8722 -3.2631 3.3408 H 1 noname 0.0580 44 H18 10.2239 -2.5570 -0.9995 H 1 noname 0.0626 45 H19 10.3916 -2.5375 1.6521 H 1 noname 0.0617 46 H20 8.8243 -3.2532 2.4239 H 1 noname 0.0617 47 H21 10.5566 -6.1150 2.0390 H 1 noname 0.0529 48 H22 11.6738 -4.7293 2.0284 H 1 noname 0.0529 49 H23 10.2662 -4.7293 3.1178 H 1 noname 0.0529 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 1 22 18 22 2 23 18 23 1 24 19 22 1 25 20 24 1 26 21 24 1 27 23 25 1 28 25 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 5 31 1 34 8 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1