@MOLECULE DB01597 50 50 1 SMALL USER_CHARGES @ATOM 1 S1 -8.1081 -4.6873 1.1839 S.3 1 noname -0.1597 2 C1 -9.8949 -4.5609 1.3616 C.3 1 noname 0.0181 3 C2 -7.4766 -3.1971 0.3963 C.3 1 noname -0.0066 4 C3 -10.4317 -5.8276 2.0311 C.3 1 noname 0.1004 5 C4 -5.9578 -3.3045 0.2453 C.3 1 noname -0.0438 6 N1 -11.8829 -5.7250 2.1753 N.3 1 noname -0.3187 7 C5 -9.8210 -5.9778 3.3487 C.2 1 noname 0.1441 8 C6 -5.4210 -2.0378 -0.4242 C.3 1 noname -0.0489 9 O1 -9.1429 -6.9945 3.6111 O.2 1 noname -0.2494 10 O2 -9.9888 -5.0186 4.2837 O.3 1 noname -0.2138 11 C7 -3.9023 -2.1452 -0.5752 C.3 1 noname -0.0329 12 C8 -3.4005 -0.9613 -1.2009 C.2 1 noname -0.0114 13 C9 -2.0974 -0.8337 -1.4343 C.2 1 noname 0.0153 14 N2 -1.2735 -1.7925 -1.0909 N.3 1 noname 0.0400 15 C10 -1.6202 0.2923 -2.0294 C.2 1 noname 0.0961 16 C11 0.0394 -1.6639 -1.3260 C.2 1 noname 0.0686 17 O3 -2.2072 1.3834 -1.8638 O.2 1 noname -0.2539 18 O4 -0.5127 0.2315 -2.7989 O.3 1 noname -0.2149 19 O5 0.4368 -0.9891 -2.3003 O.2 1 noname -0.2908 20 C12 1.0059 -2.3119 -0.4441 C.3 1 noname 0.0387 21 C13 1.9125 -1.2523 0.1853 C.3 1 noname -0.0235 22 C14 2.4191 -2.0935 -0.9880 C.3 1 noname -0.0357 23 C15 2.4987 -1.7930 1.4910 C.3 1 noname -0.0591 24 C16 1.3114 0.1450 0.0210 C.3 1 noname -0.0591 25 H1 -10.1343 -3.7684 2.0705 H 1 noname 0.0401 26 H2 -10.3594 -4.5688 0.3756 H 1 noname 0.0401 27 H3 -7.8390 -3.1474 -0.6305 H 1 noname 0.0380 28 H4 -7.6139 -2.3469 1.0645 H 1 noname 0.0380 29 H5 -10.2088 -6.7222 1.4496 H 1 noname 0.0580 30 H6 -5.5424 -3.3281 1.2528 H 1 noname 0.0275 31 H7 -5.7675 -4.1286 -0.4422 H 1 noname 0.0275 32 H8 -12.3225 -4.8170 2.2252 H 1 noname 0.1192 33 H9 -12.4459 -6.5620 2.2252 H 1 noname 0.1192 34 H10 -5.8365 -2.0141 -1.4316 H 1 noname 0.0270 35 H11 -5.6114 -1.2137 0.2633 H 1 noname 0.0270 36 H12 -9.9206 -5.4087 5.1582 H 1 noname 0.2213 37 H13 -3.4657 -2.1563 0.4236 H 1 noname 0.0310 38 H14 -3.6909 -2.9568 -1.2714 H 1 noname 0.0310 39 H15 -4.0323 -0.1287 -1.5102 H 1 noname 0.0594 40 H16 -1.6462 -2.6213 -0.6500 H 1 noname 0.1373 41 H17 0.2650 0.1888 -2.2376 H 1 noname 0.2217 42 H18 0.4122 -3.1567 -0.0948 H 1 noname 0.0403 43 H19 3.1464 -2.8654 -0.7361 H 1 noname 0.0280 44 H20 2.4816 -1.5778 -1.9463 H 1 noname 0.0280 45 H21 2.4891 -2.8828 1.4698 H 1 noname 0.0236 46 H22 3.5242 -1.4407 1.6023 H 1 noname 0.0236 47 H23 1.9003 -1.4407 2.3312 H 1 noname 0.0236 48 H24 1.1251 0.5782 1.0038 H 1 noname 0.0236 49 H25 2.0080 0.7779 -0.5288 H 1 noname 0.0236 50 H26 0.3729 0.0745 -0.5288 H 1 noname 0.0236 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 7 9 2 9 7 10 1 10 8 11 1 11 11 12 1 12 12 13 2 13 13 14 1 14 13 15 1 15 14 16 1 16 15 17 2 17 15 18 1 18 16 19 2 19 20 16 1 20 20 21 1 21 20 22 1 22 21 23 1 23 21 24 1 24 21 22 1 25 2 25 1 26 2 26 1 27 3 27 1 28 3 28 1 29 4 29 1 30 5 30 1 31 5 31 1 32 6 32 1 33 6 33 1 34 8 34 1 35 8 35 1 36 10 36 1 37 11 37 1 38 11 38 1 39 12 39 1 40 14 40 1 41 18 41 1 42 20 42 1 43 22 43 1 44 22 44 1 45 23 45 1 46 23 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 @SUBSTRUCTURE 1 noname 1