@MOLECULE 86278283 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 5.3401 1.5742 0.0049 S.3 1 noname -0.2161 2 O1 2.5064 -1.2698 -0.2561 O.3 1 noname -0.2654 3 O2 3.1641 -5.4402 2.5660 O.2 1 noname -0.2954 4 O3 7.1057 -5.8671 6.3931 O.3 1 noname -0.2188 5 O4 7.1133 -7.2692 4.6305 O.2 1 noname -0.2558 6 N1 4.7891 -4.2269 1.6066 N.3 1 noname -0.0722 7 C1 4.6701 -2.1125 0.4741 C.3 1 noname -0.0078 8 C2 3.7882 -0.8613 0.2887 C.3 1 noname 0.0997 9 C3 3.9827 -3.0828 1.4370 C.3 1 noname 0.0083 10 C4 4.5084 0.1231 -0.5508 C.2 1 noname 0.0269 11 C5 1.5446 -0.2907 -0.1698 C.2 1 noname 0.0122 12 C6 4.3846 -5.2182 2.4124 C.2 1 noname 0.0413 13 C7 0.8079 -0.0156 1.0282 C.2 1 noname -0.0183 14 C8 6.0211 -4.3279 0.9283 C.3 1 noname -0.0058 15 C9 5.3695 -6.0390 3.1109 C.3 1 noname 0.0307 16 C10 4.8467 0.0722 -1.9151 C.2 1 noname -0.0157 17 C11 -0.1004 1.1155 1.0450 C.2 1 noname -0.0344 18 C12 1.3389 0.5166 -1.3251 C.2 1 noname -0.0253 19 C13 5.6870 -5.4095 4.4688 C.3 1 noname 0.0417 20 C14 5.8424 0.9705 -2.3468 C.2 1 noname -0.0248 21 C15 0.9600 -0.8071 2.2133 C.2 1 noname -0.0366 22 C16 -0.2334 1.9304 -0.1112 C.2 1 noname -0.0586 23 C17 6.3761 1.8469 -1.3904 C.2 1 noname 0.0121 24 C18 0.4731 1.6340 -1.3013 C.2 1 noname -0.0470 25 C19 -0.8627 1.4213 2.2094 C.2 1 noname -0.0456 26 C20 0.2059 -0.4903 3.3784 C.2 1 noname -0.0544 27 C21 -0.7006 0.6065 3.3689 C.2 1 noname -0.0564 28 C22 6.6719 -6.2302 5.1674 C.2 1 noname 0.1350 29 H1 4.8166 -2.5999 -0.4897 H 1 noname 0.0310 30 H2 5.6366 -1.8184 0.8832 H 1 noname 0.0310 31 H3 3.6955 -0.4169 1.2796 H 1 noname 0.0669 32 H4 3.0161 -3.3769 1.0279 H 1 noname 0.0436 33 H5 3.8361 -2.5954 2.4009 H 1 noname 0.0436 34 H6 5.8651 -4.8052 -0.0392 H 1 noname 0.0399 35 H7 6.4365 -3.3313 0.7790 H 1 noname 0.0399 36 H8 6.7140 -4.9255 1.5206 H 1 noname 0.0399 37 H9 4.9672 -7.0410 3.2602 H 1 noname 0.0366 38 H10 6.2808 -6.0982 2.5159 H 1 noname 0.0366 39 H11 4.3957 -0.5797 -2.5570 H 1 noname 0.0635 40 H12 1.8274 0.2831 -2.1895 H 1 noname 0.0650 41 H13 4.7757 -5.3502 5.0638 H 1 noname 0.0377 42 H14 6.0893 -4.4075 4.3196 H 1 noname 0.0377 43 H15 6.1621 0.9831 -3.3154 H 1 noname 0.0631 44 H16 1.6071 -1.5955 2.2219 H 1 noname 0.0630 45 H17 -0.8489 2.7433 -0.0831 H 1 noname 0.0629 46 H18 7.1677 2.4837 -1.4813 H 1 noname 0.0739 47 H19 0.3593 2.2180 -2.1298 H 1 noname 0.0623 48 H20 -1.5119 2.2080 2.2137 H 1 noname 0.0629 49 H21 0.3157 -1.0515 4.2230 H 1 noname 0.0622 50 H22 -1.2445 0.8139 4.2065 H 1 noname 0.0622 51 H23 8.0125 -6.1018 6.6813 H 1 noname 0.2213 @BOND 1 1 10 1 2 1 23 1 3 8 2 1 4 2 11 1 5 3 12 2 6 4 28 1 7 4 51 1 8 5 28 2 9 6 9 1 10 6 12 1 11 6 14 1 12 7 8 1 13 7 9 1 14 7 29 1 15 7 30 1 16 8 10 1 17 8 31 1 18 9 32 1 19 9 33 1 20 10 16 2 21 11 13 1 22 11 18 2 23 12 15 1 24 13 17 1 25 13 21 2 26 14 34 1 27 14 35 1 28 14 36 1 29 15 19 1 30 15 37 1 31 15 38 1 32 16 20 1 33 16 39 1 34 17 22 1 35 17 25 2 36 18 24 1 37 18 40 1 38 19 28 1 39 19 41 1 40 19 42 1 41 20 23 2 42 20 43 1 43 21 26 1 44 21 44 1 45 22 24 2 46 22 45 1 47 23 46 1 48 24 47 1 49 25 27 1 50 25 48 1 51 26 27 2 52 26 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1