@MOLECULE HTC777 29 30 1 0 1 SMALL USER_CHARGES INVALID_CHARGES @ATOM 1 N1 -57.1590 4.3260 57.5820 N.3 1 HTC777 38.0300 2 S13 -55.8260 5.4620 57.7050 S.o2 1 HTC777 40.1900 3 O17 -55.7900 6.1800 56.4740 O.2 1 HTC777 40.3000 4 O16 -54.5950 4.7130 57.9000 O.2 1 HTC777 38.4000 5 C15 -56.0630 6.6900 59.0860 C.ar 1 HTC777 40.2600 6 C19 -56.1900 8.0750 58.8870 C.ar 1 HTC777 41.5400 7 C22 -56.3550 8.7000 60.1290 C.ar 1 HTC777 42.8300 8 S20 -56.3320 7.7090 61.1400 S.2 1 HTC777 44.3200 9 C18 -56.1480 6.4450 60.4850 C.ar 1 HTC777 41.3300 10 C21 -56.0690 5.1360 61.1990 C.2 1 HTC777 40.0600 11 O24 -56.1500 5.1270 62.4350 O.co2 1 HTC777 39.4700 12 O23 -55.9160 3.9960 60.5310 O.co2 1 HTC777 33.0300 13 C2 -58.4610 4.7900 57.2240 C.ar 1 HTC777 38.1400 14 C4 -58.9700 4.5860 55.8810 C.ar 1 HTC777 37.6800 15 C6 -60.2830 5.0410 55.5340 C.ar 1 HTC777 38.3300 16 C7 -61.1020 5.7060 56.5330 C.ar 1 HTC777 40.5100 17 C5 -60.5980 5.9170 57.8720 C.ar 1 HTC777 38.3500 18 C3 -59.2830 5.4620 58.2180 C.ar 1 HTC777 37.9500 19 O1 -58.2030 3.9530 54.9360 O.3 1 HTC777 37.8300 20 C -62.4940 6.1810 56.1690 C.2 1 HTC777 41.3700 21 O -63.2610 6.7990 57.0820 O.co2 1 HTC777 42.8900 22 O25 -62.9260 5.9960 55.0270 O.co2 1 HTC777 42.4600 23 H1 -57.2434 3.8547 58.5500 H 1 HTC777 0.0000 24 H2 -56.1644 8.5783 57.9272 H 1 HTC777 0.0000 25 H3 -56.4796 9.7648 60.2897 H 1 HTC777 0.0000 26 H4 -60.6640 4.8899 54.5305 H 1 HTC777 0.0000 27 H5 -61.2124 6.4175 58.6117 H 1 HTC777 0.0000 28 H6 -58.9015 5.6189 59.2205 H 1 HTC777 0.0000 29 H7 -57.3681 3.7168 55.3228 H 1 HTC777 0.0000 @BOND 1 1 13 1 2 1 2 un 3 2 5 1 4 2 4 2 5 2 3 2 6 5 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 11 9 10 1 12 10 12 ar 13 10 11 ar 14 13 18 ar 15 13 14 ar 16 14 19 1 17 14 15 ar 18 15 16 ar 19 16 20 1 20 16 17 ar 21 17 18 ar 22 20 22 ar 23 20 21 ar 24 1 23 1 25 6 24 1 26 7 25 1 27 15 26 1 28 17 27 1 29 18 28 1 30 19 29 1 @SUBSTRUCTURE 1 HTC777 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22