@MOLECULE HT2LIG000619 29 30 1 SMALL USER_CHARGES @ATOM 1 C1 3.2890 -3.5400 2.0992 C.3 1 UNK 0.0000 2 N2 2.1981 -2.6234 1.7478 N.pl3 1 UNK 0.0000 3 C3 2.3250 -1.2713 2.3141 C.3 1 UNK 0.0000 4 C4 1.1100 -3.0373 1.0209 C.2 1 UNK 0.0000 5 S5 0.8123 -4.6208 0.5554 S.2 1 UNK 0.0000 6 N6 0.3226 -1.9809 0.6811 N.pl3 1 UNK 0.0000 7 N7 -0.8205 -2.0485 -0.0528 N.2 1 UNK 0.0000 8 C8 -1.4351 -0.9518 -0.3134 C.2 1 UNK 0.0000 9 C9 -2.6547 -0.9018 -1.0858 C.2 1 UNK 0.0000 10 C10 -3.3631 0.2299 -1.4211 C.2 1 UNK 0.0000 11 C11 -4.5360 -0.0891 -2.2076 C.ar 1 UNK 0.0000 12 C12 -5.5519 0.7130 -2.7771 C.ar 1 UNK 0.0000 13 C13 -6.5947 0.1114 -3.5098 C.ar 1 UNK 0.0000 14 C14 -6.6038 -1.2888 -3.6605 C.ar 1 UNK 0.0000 15 N15 -5.6677 -2.1108 -3.1439 N.ar 1 UNK 0.0000 16 C16 -4.6722 -1.4938 -2.4408 C.ar 1 UNK 0.0000 17 S17 -3.3600 -2.3821 -1.6918 S.3 1 UNK 0.0000 18 H18 3.6622 -4.0562 1.2131 H 1 UNK 0.0000 19 H19 2.9388 -4.2929 2.8074 H 1 UNK 0.0000 20 H20 4.1376 -3.0256 2.5493 H 1 UNK 0.0000 21 H21 2.4884 -0.5336 1.5277 H 1 UNK 0.0000 22 H22 3.1662 -1.1998 3.0040 H 1 UNK 0.0000 23 H23 1.4335 -0.9970 2.8808 H 1 UNK 0.0000 24 H24 0.6089 -1.0667 0.9903 H 1 UNK 0.0000 25 H25 -1.0491 0.0036 0.0460 H 1 UNK 0.0000 26 H26 -3.0904 1.2358 -1.1419 H 1 UNK 0.0000 27 H27 -5.5284 1.7851 -2.6515 H 1 UNK 0.0000 28 H28 -7.3791 0.7091 -3.9525 H 1 UNK 0.0000 29 H29 -7.3952 -1.7691 -4.2187 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 3 21 1 8 3 22 1 9 3 23 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 24 1 14 7 8 2 15 8 9 1 16 8 25 1 17 9 17 1 18 9 10 2 19 10 11 1 20 10 26 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 27 1 25 13 14 ar 26 13 28 1 27 14 15 ar 28 14 29 1 29 15 16 ar 30 16 17 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT