@MOLECULE DB07310 33 34 1 SMALL USER_CHARGES @ATOM 1 S1 0.8716 0.6988 -0.4239 S.3 1 noname -0.0587 2 C1 0.7957 -0.7009 0.5790 C.2 1 noname -0.0070 3 C2 2.4379 0.3535 -1.3193 C.3 1 noname 0.1957 4 N1 1.8328 -1.4112 0.3124 N.2 1 noname -0.1398 5 N2 -0.1417 -0.9865 1.4483 N.3 1 noname -0.1023 6 C3 2.7883 -1.0076 -0.6499 C.2 1 noname 0.1810 7 C4 3.4874 1.3974 -0.9322 C.3 1 noname 0.4119 8 C5 2.2896 0.1811 -2.8323 C.3 1 noname -0.0319 9 C6 0.2033 -0.4488 2.7053 C.3 1 noname 0.0385 10 O1 3.8072 -1.6742 -0.9330 O.2 1 noname -0.2464 11 F1 3.0347 2.6471 -1.2684 F 1 noname -0.1688 12 F2 3.7115 1.3408 0.4192 F 1 noname -0.1688 13 F3 4.6564 1.1397 -1.6005 F 1 noname -0.1688 14 C7 -0.8415 -0.7670 3.6742 C.2 1 noname 0.0047 15 C8 1.5308 -1.0507 3.1705 C.3 1 noname -0.0450 16 C9 -1.5250 0.2562 4.3205 C.2 1 noname 0.0316 17 C10 -1.1526 -2.0933 3.9502 C.2 1 noname -0.0358 18 F4 -1.2338 1.4976 4.0621 F 1 noname -0.1633 19 C11 -2.5197 -0.0468 5.2429 C.2 1 noname -0.0063 20 C12 -2.1473 -2.3964 4.8727 C.2 1 noname -0.0618 21 C13 -2.8309 -1.3731 5.5190 C.2 1 noname -0.0448 22 H1 -0.9655 -1.5153 1.1994 H 1 noname 0.1308 23 H2 2.2657 -0.8810 -3.0763 H 1 noname 0.0253 24 H3 1.3630 0.6507 -3.1624 H 1 noname 0.0253 25 H4 3.1345 0.6507 -3.3360 H 1 noname 0.0253 26 H5 0.2495 0.6323 2.5739 H 1 noname 0.0518 27 H6 1.5614 -1.0646 4.2599 H 1 noname 0.0250 28 H7 1.6207 -2.0687 2.7914 H 1 noname 0.0250 29 H8 2.3558 -0.4476 2.7914 H 1 noname 0.0250 30 H9 -0.6166 -2.8958 3.4434 H 1 noname 0.0627 31 H10 -3.0558 0.7556 5.7498 H 1 noname 0.0653 32 H11 -2.3913 -3.4364 5.0892 H 1 noname 0.0622 33 H12 -3.6109 -1.6107 6.2424 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 6 1 9 9 5 1 10 6 10 2 11 7 11 1 12 7 12 1 13 7 13 1 14 9 14 1 15 9 15 1 16 14 16 2 17 14 17 1 18 16 18 1 19 16 19 1 20 17 20 2 21 19 21 2 22 20 21 1 23 5 22 1 24 8 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 15 27 1 29 15 28 1 30 15 29 1 31 17 30 1 32 19 31 1 33 20 32 1 34 21 33 1 @SUBSTRUCTURE 1 noname 1