@MOLECULE 92135674 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 2.6042 -0.3306 0.8421 S.3 1 noname -0.1316 2 O1 -1.6205 1.2098 1.5742 O.2 1 noname -0.2864 3 O2 -2.0960 -1.9554 1.4015 O.3 1 noname -0.2134 4 O3 -0.5435 -3.5179 1.0404 O.2 1 noname -0.2489 5 O4 2.6829 3.2247 -0.2250 O.2 1 noname -0.2945 6 N1 0.1689 -0.1566 0.8312 N.3 1 noname -0.0432 7 N2 1.3194 2.4925 1.3946 N.3 1 noname -0.0691 8 C1 1.1645 0.4467 0.0255 C.3 1 noname 0.0887 9 C2 1.7749 -1.7982 1.5616 C.3 1 noname 0.0376 10 C3 0.2722 -1.3415 1.6260 C.3 1 noname 0.1181 11 C4 0.5022 1.7857 0.4447 C.3 1 noname 0.1134 12 C5 -0.5401 0.9477 1.0099 C.2 1 noname 0.0603 13 C6 2.2971 -2.0348 2.9801 C.3 1 noname -0.0486 14 C7 1.9155 -2.9913 0.6143 C.3 1 noname -0.0486 15 C8 -0.7863 -2.3297 1.3312 C.2 1 noname 0.1448 16 C9 2.4463 3.1722 0.9960 C.2 1 noname 0.0432 17 C10 3.4068 3.8241 1.9242 C.3 1 noname 0.0464 18 C11 4.6286 4.5862 1.4201 C.2 1 noname -0.0512 19 C12 5.4576 5.1520 2.4406 C.2 1 noname -0.0548 20 C13 5.0232 4.8211 0.0567 C.2 1 noname -0.0548 21 C14 6.6074 5.9305 2.1330 C.2 1 noname -0.0599 22 C15 6.1644 5.5935 -0.2569 C.2 1 noname -0.0599 23 C16 6.9564 6.1524 0.7721 C.2 1 noname -0.0615 24 H1 1.0997 0.2241 -1.0404 H 1 noname 0.0611 25 H2 0.1032 -1.0570 2.6740 H 1 noname 0.0595 26 H3 0.1419 2.4129 -0.3671 H 1 noname 0.0592 27 H4 1.4204 -3.8601 1.0482 H 1 noname 0.0245 28 H5 1.4543 -2.7511 -0.3436 H 1 noname 0.0245 29 H6 2.9720 -3.2130 0.4635 H 1 noname 0.0245 30 H7 1.8039 -2.9076 3.4080 H 1 noname 0.0245 31 H8 2.0863 -1.1602 3.5955 H 1 noname 0.0245 32 H9 3.3732 -2.2052 2.9474 H 1 noname 0.0245 33 H10 1.0427 2.4126 2.3354 H 1 noname 0.1319 34 H11 -2.7643 -2.4029 0.8415 H 1 noname 0.2213 35 H12 2.8608 4.4429 2.6363 H 1 noname 0.0411 36 H13 3.7504 3.0715 2.6338 H 1 noname 0.0411 37 H14 5.2276 5.0113 3.4303 H 1 noname 0.0625 38 H15 4.5045 4.4598 -0.7255 H 1 noname 0.0625 39 H16 7.1766 6.3260 2.8814 H 1 noname 0.0622 40 H17 6.4184 5.7488 -1.2325 H 1 noname 0.0622 41 H18 7.7759 6.7133 0.5392 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 34 1 6 4 15 2 7 5 16 2 8 6 8 1 9 6 10 1 10 6 12 1 11 11 7 1 12 7 16 1 13 7 33 1 14 8 11 1 15 8 24 1 16 9 10 1 17 9 13 1 18 9 14 1 19 10 15 1 20 10 25 1 21 11 12 1 22 11 26 1 23 13 30 1 24 13 31 1 25 13 32 1 26 14 27 1 27 14 28 1 28 14 29 1 29 16 17 1 30 17 18 1 31 17 35 1 32 17 36 1 33 18 19 2 34 18 20 1 35 19 21 1 36 19 37 1 37 20 22 2 38 20 38 1 39 21 23 2 40 21 39 1 41 22 23 1 42 22 40 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1