@MOLECULE 119026128 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 1.1820 0.0914 -2.5086 S.3 1 noname -0.2278 2 O1 3.0182 -0.5247 2.0799 O.3 1 noname -0.2040 3 O2 5.0391 -1.2010 1.0853 O.2 1 noname -0.2513 4 N1 1.9064 -2.5353 4.7986 N.3 1 noname -0.3009 5 C1 4.0069 2.1901 1.0566 C.3 1 noname -0.0250 6 C2 3.7116 3.4224 0.1143 C.3 1 noname -0.0493 7 C3 5.3153 2.3372 1.9340 C.3 1 noname -0.0493 8 C4 3.9073 0.8311 0.2524 C.3 1 noname 0.0737 9 C5 4.4825 4.7360 0.4094 C.3 1 noname -0.0530 10 C6 6.4638 3.1446 1.2643 C.3 1 noname -0.0530 11 C7 6.0066 4.5140 0.6643 C.3 1 noname -0.0533 12 C8 2.7008 0.6300 -0.6423 C.2 1 noname -0.0164 13 C9 4.0786 -0.4043 1.1585 C.2 1 noname 0.1443 14 C10 0.8867 -1.6436 5.3699 C.3 1 noname -0.0017 15 C11 1.3747 -3.9099 4.5942 C.3 1 noname -0.0017 16 C12 0.7281 -1.7568 6.8800 C.3 1 noname -0.0404 17 C13 1.2257 -4.8221 5.8456 C.3 1 noname -0.0404 18 C14 -0.1292 -2.9917 7.2151 C.3 1 noname -0.0520 19 C15 0.5989 -4.3567 7.1941 C.3 1 noname -0.0520 20 C16 1.9776 -2.0468 3.4397 C.3 1 noname 0.0224 21 C17 3.3422 -1.6501 2.8656 C.3 1 noname 0.0691 22 C18 1.3790 1.0878 -0.3229 C.2 1 noname -0.0206 23 C19 2.8311 -0.0301 -1.8926 C.2 1 noname 0.0164 24 C20 0.3112 0.9314 -1.2187 C.2 1 noname 0.0108 25 H1 3.1832 2.1678 1.7702 H 1 noname 0.0314 26 H2 5.0615 2.7923 2.8914 H 1 noname 0.0270 27 H3 5.6812 1.3466 2.2040 H 1 noname 0.0270 28 H4 2.6404 3.6240 0.1048 H 1 noname 0.0270 29 H5 4.0510 3.1109 -0.8735 H 1 noname 0.0270 30 H6 4.8211 0.7723 -0.3556 H 1 noname 0.0462 31 H7 6.9243 2.5409 0.4823 H 1 noname 0.0266 32 H8 7.2657 3.3085 1.9842 H 1 noname 0.0266 33 H9 4.0382 5.2320 1.2724 H 1 noname 0.0266 34 H10 4.3425 5.4402 -0.4107 H 1 noname 0.0266 35 H11 6.3946 5.3272 1.2777 H 1 noname 0.0266 36 H12 6.5166 4.5800 -0.2968 H 1 noname 0.0266 37 H13 0.4216 -3.8562 4.0681 H 1 noname 0.0430 38 H14 2.0430 -4.4307 3.9084 H 1 noname 0.0430 39 H15 -0.0727 -1.8334 4.8886 H 1 noname 0.0430 40 H16 1.2143 -0.6283 5.1462 H 1 noname 0.0430 41 H17 0.7864 -5.7749 5.5504 H 1 noname 0.0279 42 H18 2.2466 -5.0689 6.1370 H 1 noname 0.0279 43 H19 0.2393 -0.8606 7.2622 H 1 noname 0.0279 44 H20 1.7101 -1.8600 7.3417 H 1 noname 0.0279 45 H21 -0.9898 -3.0287 6.5471 H 1 noname 0.0267 46 H22 -0.0697 -5.1310 7.5704 H 1 noname 0.0267 47 H23 1.4438 -4.2964 7.8802 H 1 noname 0.0267 48 H24 -0.4812 -2.8675 8.2392 H 1 noname 0.0267 49 H25 1.2764 -1.2220 3.3129 H 1 noname 0.0454 50 H26 1.5935 -2.8324 2.7889 H 1 noname 0.0454 51 H27 3.7115 -2.4485 2.2219 H 1 noname 0.0586 52 H28 4.0720 -1.3684 3.6246 H 1 noname 0.0586 53 H29 1.2119 1.5377 0.5771 H 1 noname 0.0634 54 H30 3.6534 -0.4578 -2.3184 H 1 noname 0.0742 55 H31 -0.6661 1.2148 -1.1481 H 1 noname 0.0739 @BOND 1 1 23 1 2 1 24 1 3 2 13 1 4 2 21 1 5 3 13 2 6 4 14 1 7 4 15 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 25 1 13 6 9 1 14 6 28 1 15 6 29 1 16 7 10 1 17 7 26 1 18 7 27 1 19 8 12 1 20 8 13 1 21 8 30 1 22 9 11 1 23 9 33 1 24 9 34 1 25 10 11 1 26 10 31 1 27 10 32 1 28 11 35 1 29 11 36 1 30 12 22 1 31 12 23 2 32 14 16 1 33 14 39 1 34 14 40 1 35 15 17 1 36 15 37 1 37 15 38 1 38 16 18 1 39 16 43 1 40 16 44 1 41 17 19 1 42 17 41 1 43 17 42 1 44 18 19 1 45 18 45 1 46 18 48 1 47 19 46 1 48 19 47 1 49 20 21 1 50 20 49 1 51 20 50 1 52 21 51 1 53 21 52 1 54 22 24 2 55 22 53 1 56 23 54 1 57 24 55 1 @SUBSTRUCTURE 1 noname 1