@MOLECULE DB07139 30 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.5215 1.5457 1.2384 S.3 1 noname -0.2167 2 C1 -1.0545 0.7687 1.0235 C.2 1 noname 0.0281 3 C2 0.1440 3.0071 2.1581 C.2 1 noname 0.0134 4 C3 -1.3846 -0.4161 0.3759 C.2 1 noname -0.0065 5 C4 -1.8733 1.6862 1.6907 C.2 1 noname -0.0180 6 C5 -1.2459 2.8209 2.2628 C.2 1 noname -0.0207 7 C6 1.0068 4.0752 2.6547 C.3 1 noname -0.0090 8 C7 -2.7082 -0.8383 0.3313 C.2 1 noname 0.0476 9 C8 -0.3912 -1.1788 -0.2270 C.2 1 noname -0.0047 10 C9 2.0468 3.4877 3.6108 C.3 1 noname 0.0383 11 C10 -3.0384 -2.0231 -0.3163 C.2 1 noname 0.0413 12 C11 -0.7213 -2.3636 -0.8745 C.2 1 noname -0.0267 13 C12 2.9095 4.5558 4.1073 C.2 1 noname 0.1350 14 N1 -4.2810 -2.4194 -0.3582 N.2 1 noname -0.0147 15 C13 -2.0449 -2.7858 -0.9192 C.2 1 noname 0.0330 16 O1 3.8332 4.2922 4.9073 O.2 1 noname -0.2558 17 O2 2.7098 5.8281 3.7025 O.3 1 noname -0.2188 18 O3 -5.0100 -2.1435 0.5077 O.2 1 noname -0.1447 19 O4 -4.6941 -3.1032 -1.3390 O.3 1 noname -0.1447 20 H1 -2.9490 1.5246 1.7614 H 1 noname 0.0638 21 H2 -1.8426 3.5634 2.7926 H 1 noname 0.0634 22 H3 1.5393 4.4593 1.7846 H 1 noname 0.0329 23 H4 0.3624 4.7358 3.2347 H 1 noname 0.0329 24 H5 -3.4873 -0.2402 0.8040 H 1 noname 0.0653 25 H6 0.6467 -0.8477 -0.1920 H 1 noname 0.0629 26 H7 1.5142 3.1037 4.4809 H 1 noname 0.0376 27 H8 2.6912 2.8271 3.0308 H 1 noname 0.0376 28 H9 0.0577 -2.9617 -1.3473 H 1 noname 0.0623 29 H10 -2.3038 -3.7149 -1.4270 H 1 noname 0.0647 30 H11 2.6203 6.3978 4.4700 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 6 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 2 20 14 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 15 29 1 31 17 30 1 @SUBSTRUCTURE 1 noname 1