@MOLECULE LIG 33 35 1 0 0 SMALL No Charge or Current Charge @ATOM 1 C1 1.2320 -5.7360 -8.0170 cc 1 LIG 0.0839 2 N1 1.8190 -6.8930 -7.5960 na 1 LIG -0.1962 3 C2 0.1230 -6.1490 -8.7220 cd 1 LIG 0.1889 4 N2 1.6600 -4.4710 -7.7830 nc 1 LIG -0.6108 5 C3 3.0230 -7.0100 -6.8100 c3 1 LIG 0.2363 6 C4 1.0510 -7.9310 -8.0580 cc 1 LIG 0.4073 7 N3 0.0090 -7.5080 -8.7480 nd 1 LIG -0.6028 8 C5 -0.7450 -5.1670 -9.3190 c 1 LIG 0.6448 9 C6 0.8710 -3.5900 -8.3260 cd 1 LIG 0.7080 10 O1 3.6520 -8.2480 -7.1760 os 1 LIG -0.3838 11 C7 2.7480 -7.0830 -5.3200 c3 1 LIG 0.1197 12 N4 -0.2840 -3.8690 -9.0650 n 1 LIG -0.5208 13 O2 -1.7490 -5.4490 -9.9610 o 1 LIG -0.5904 14 N5 1.1360 -2.2390 -8.2010 nh 1 LIG -1.0148 15 C8 3.9760 -8.9800 -5.9760 c3 1 LIG 0.0926 16 C9 3.8650 -7.9820 -4.8380 c3 1 LIG 0.0687 17 O3 2.7760 -5.8090 -4.7110 oh 1 LIG -0.5660 18 C10 2.9660 -10.1020 -5.8460 c3 1 LIG 0.1112 19 O4 5.0850 -7.2490 -4.7670 oh 1 LIG -0.5905 20 O5 3.0580 -10.9400 -6.9880 oh 1 LIG -0.5791 21 H1 3.6690 -6.1740 -7.0960 h2 1 LIG 0.1198 22 H2 1.2960 -8.9660 -7.8640 h5 1 LIG 0.0783 23 H3 1.7740 -7.5430 -5.1150 h1 1 LIG 0.0849 24 H4 -0.8160 -3.0890 -9.4380 hn 1 LIG 0.3299 25 H5 2.0070 -1.9100 -8.5310 hn 1 LIG 0.4569 26 H6 0.4410 -1.6710 -7.7880 hn 1 LIG 0.4477 27 H7 4.9850 -9.3890 -6.0870 h1 1 LIG 0.0921 28 H8 3.6820 -8.4280 -3.8560 h1 1 LIG 0.0627 29 H9 3.5430 -5.7900 -4.1130 ho 1 LIG 0.4216 30 H10 1.9520 -9.6980 -5.7860 h1 1 LIG 0.0532 31 H11 3.1700 -10.6990 -4.9530 h1 1 LIG 0.0263 32 H12 5.6880 -7.7690 -4.2130 ho 1 LIG 0.4163 33 H13 3.2630 -11.8340 -6.6670 ho 1 LIG 0.4041 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 2 9 5 10 1 10 5 11 1 11 5 21 1 12 6 7 2 13 6 22 1 14 8 12 am 15 8 13 2 16 9 12 1 17 9 14 1 18 10 15 1 19 11 16 1 20 11 17 1 21 11 23 1 22 12 24 1 23 14 25 1 24 14 26 1 25 15 16 1 26 15 18 1 27 15 27 1 28 16 19 1 29 16 28 1 30 17 29 1 31 18 20 1 32 18 30 1 33 18 31 1 34 19 32 1 35 20 33 1 @SUBSTRUCTURE 1 LIG 1 TEMP 0 **** **** 0 ROOT