@MOLECULE DB02744 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 4.5436 2.7609 0.3983 S 1 noname -0.0931 2 O1 3.2499 3.4161 -0.2808 O.2 1 noname -0.1924 3 O2 4.3310 2.6522 1.9867 O.2 1 noname -0.1924 4 N1 4.8075 1.1296 -0.2019 N.3 1 noname 0.0116 5 C1 5.9763 3.7444 0.0828 C.2 1 noname 0.0903 6 C2 3.6321 0.2962 0.1250 C.3 1 noname 0.0996 7 S2 7.6100 3.3803 0.6412 S.3 1 noname -0.1539 8 C3 6.0011 4.9761 -0.5960 C.2 1 noname 0.0881 9 C4 4.0840 -1.1174 0.4230 C.2 1 noname 0.0525 10 C5 2.7050 0.0564 -1.0860 C.3 1 noname -0.0146 11 C6 8.3099 4.8606 0.0266 C.2 1 noname 0.0705 12 C7 7.2731 5.5745 -0.6190 C.2 1 noname 0.0700 13 O3 4.1498 -1.7066 1.5234 O.2 1 noname -0.2886 14 N2 4.4260 -1.6190 -0.9183 N.3 1 noname -0.0609 15 C8 3.4026 -1.0885 -1.8213 C.3 1 noname 0.0082 16 C9 9.6218 5.3923 0.1057 C.2 1 noname 0.0076 17 N3 7.5559 6.7906 -1.1900 N.2 1 noname -0.2304 18 C10 5.5171 -2.4428 -1.2631 C.3 1 noname 0.0335 19 C11 9.8711 6.6586 -0.4858 C.2 1 noname -0.0151 20 C12 8.8095 7.3488 -1.1427 C.2 1 noname 0.0092 21 C13 6.6673 -1.6101 -1.6027 C.2 1 noname -0.0109 22 C14 7.8457 -1.7221 -0.8740 C.2 1 noname 0.0109 23 C15 6.5840 -0.7053 -2.6546 C.2 1 noname -0.0180 24 O4 7.9266 -2.6009 0.1476 O.3 1 noname -0.2831 25 C16 8.9408 -0.9294 -1.1973 C.2 1 noname -0.0209 26 C17 7.6790 0.0874 -2.9778 C.2 1 noname -0.0359 27 C18 8.8574 -0.0246 -2.2492 C.2 1 noname -0.0261 28 C19 7.5975 0.9727 -4.0070 C.2 1 noname -0.0793 29 N4 8.6020 1.6999 -4.3035 N.2 1 noname -0.2748 30 N5 6.4870 1.0783 -4.6938 N.3 1 noname -0.1375 31 H1 5.5771 0.7030 -0.6977 H 1 noname 0.1452 32 H2 3.1676 0.8401 0.9476 H 1 noname 0.0576 33 H3 5.1211 5.4228 -1.0587 H 1 noname 0.0671 34 H4 1.7477 -0.3123 -0.7174 H 1 noname 0.0301 35 H5 2.7397 0.9390 -1.7246 H 1 noname 0.0301 36 H6 2.6748 -1.8863 -1.9695 H 1 noname 0.0436 37 H7 3.9308 -0.6669 -2.6765 H 1 noname 0.0436 38 H8 10.4175 4.8422 0.6080 H 1 noname 0.0638 39 H9 5.7734 -3.0002 -0.3622 H 1 noname 0.0487 40 H10 5.2220 -2.9747 -2.1676 H 1 noname 0.0487 41 H11 10.8679 7.0968 -0.4361 H 1 noname 0.0639 42 H12 8.9587 8.3190 -1.6166 H 1 noname 0.0839 43 H13 5.6599 -0.6174 -3.2260 H 1 noname 0.0634 44 H14 7.8993 -3.4963 -0.1975 H 1 noname 0.2182 45 H15 9.8648 -1.0172 -0.6259 H 1 noname 0.0650 46 H16 9.7162 0.5971 -2.5026 H 1 noname 0.0631 47 H17 9.0466 2.0217 -3.4557 H 1 noname 0.1888 48 H18 6.1416 1.9898 -4.9585 H 1 noname 0.1257 49 H19 5.9760 0.2482 -4.9585 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 1 16 11 12 2 17 12 17 1 18 14 18 1 19 14 15 1 20 16 19 2 21 17 20 2 22 18 21 1 23 19 20 1 24 21 22 2 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 2 29 25 27 2 30 26 28 1 31 26 27 1 32 28 29 2 33 28 30 1 34 4 31 1 35 6 32 1 36 8 33 1 37 10 34 1 38 10 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 27 46 1 50 29 47 1 51 30 48 1 52 30 49 1 @SUBSTRUCTURE 1 noname 1