@MOLECULE 92135907 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 2.2853 -0.4754 1.3717 S.3 1 noname -0.1352 2 O1 -1.8863 1.1099 0.2406 O.2 1 noname -0.2823 3 O2 -2.3397 -1.4422 -1.1140 O.3 1 noname -0.2143 4 O3 2.5078 3.0687 0.2643 O.2 1 noname -0.2885 5 O4 -2.3633 -3.0283 0.4848 O.2 1 noname -0.2531 6 N1 -0.0554 -0.4559 0.1616 N.3 1 noname 0.0596 7 N2 0.7610 2.2457 1.3165 N.3 1 noname -0.0635 8 N3 1.0863 4.7279 2.8419 N.3 1 noname -0.3166 9 C1 1.2330 0.1501 0.0108 C.3 1 noname 0.0924 10 C2 0.4827 1.5041 0.1188 C.3 1 noname 0.1141 11 C3 -0.7036 0.7165 0.1907 C.2 1 noname 0.0860 12 C4 -0.4015 -1.7395 0.3331 C.2 1 noname 0.0298 13 C5 1.8678 -2.2621 1.3405 C.3 1 noname 0.0178 14 C6 0.5103 -2.5924 0.8909 C.2 1 noname 0.0058 15 C7 1.8324 3.0931 1.3118 C.2 1 noname 0.0519 16 C8 0.3394 -4.0066 1.1500 C.3 1 noname -0.0410 17 C9 -1.7526 -2.1040 -0.0943 C.2 1 noname 0.1000 18 C10 2.2620 3.9590 2.4438 C.3 1 noname 0.1045 19 C11 3.4717 4.8736 2.2509 C.2 1 noname -0.0438 20 C12 3.8650 5.6826 3.3610 C.2 1 noname -0.0499 21 C13 4.2716 5.0189 1.0491 C.2 1 noname -0.0499 22 C14 4.9613 6.5706 3.2878 C.2 1 noname -0.0586 23 C15 5.3702 5.9076 0.9841 C.2 1 noname -0.0586 24 C16 5.7220 6.6903 2.1027 C.2 1 noname -0.0611 25 H1 1.6933 -0.0235 -0.9713 H 1 noname 0.0615 26 H2 0.4866 2.0769 -0.8138 H 1 noname 0.0592 27 H3 0.1919 2.1098 2.1125 H 1 noname 0.1319 28 H4 2.0385 -2.6925 2.3273 H 1 noname 0.0428 29 H5 2.5401 -2.7955 0.6685 H 1 noname 0.0428 30 H6 -0.0732 -4.1456 2.1493 H 1 noname 0.0277 31 H7 -0.3424 -4.4312 0.4131 H 1 noname 0.0277 32 H8 1.3051 -4.5076 1.0827 H 1 noname 0.0277 33 H9 2.4245 3.2937 3.2892 H 1 noname 0.0611 34 H10 0.3431 4.0886 3.1310 H 1 noname 0.1194 35 H11 0.7636 5.2904 2.0520 H 1 noname 0.1194 36 H12 -3.3143 -1.3419 -1.1365 H 1 noname 0.2217 37 H13 3.3743 5.6538 4.2376 H 1 noname 0.0626 38 H14 4.1300 4.5241 0.1706 H 1 noname 0.0626 39 H15 5.2074 7.1336 4.1020 H 1 noname 0.0622 40 H16 5.9112 5.9826 0.1226 H 1 noname 0.0622 41 H17 6.5130 7.3327 2.0574 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 17 1 5 3 36 1 6 4 15 2 7 5 17 2 8 6 9 1 9 6 11 1 10 6 12 1 11 10 7 1 12 7 15 1 13 7 27 1 14 18 8 1 15 8 34 1 16 8 35 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 17 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 16 1 27 15 18 1 28 16 30 1 29 16 31 1 30 16 32 1 31 18 19 1 32 18 33 1 33 19 20 2 34 19 21 1 35 20 22 1 36 20 37 1 37 21 23 2 38 21 38 1 39 22 24 2 40 22 39 1 41 23 24 1 42 23 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1