# Name: # Modification time : Thu Jun 18 14:31:25 2015 @MOLECULE 72 0 12 0 0 SMALL NO_CHARGES @ATOM 1 N -25.5540 -11.7130 23.3710 N.am 1 SEL1 0.0000 2 O -25.5540 -11.7130 23.3710 O.2 2 ALL2 0.0000 3 O -18.2550 -12.0390 26.9430 O.2 2 ALL2 0.0000 4 OD1 -25.9180 -13.9340 24.6640 O.co2 3 ASL4 0.0000 5 CA -23.2980 -11.3470 24.0210 C.3 4 GLL5 0.0000 6 CA -20.5440 -10.6680 23.7850 C.3 4 GLL5 0.0000 7 CA -20.4020 -13.6760 29.5540 C.3 4 GLL5 0.0000 8 CA -24.5260 -13.4280 24.5900 C.3 4 GLL5 0.0000 9 CA -27.2660 -15.8660 25.2740 C.3 4 GLL5 0.0000 10 CA -31.8350 -15.7650 24.0640 C.3 4 GLL5 0.0000 11 CA -31.5770 -15.4870 26.4770 C.3 4 GLL5 0.0000 12 CA -29.3870 -13.7820 28.2780 C.3 4 GLL5 0.0000 13 CA -21.6100 -13.4550 28.9010 C.3 4 GLL5 0.0000 14 CA -24.6280 -11.9070 24.4390 C.3 4 GLL5 0.0000 15 CA -18.3340 -10.8790 24.6670 C.3 4 GLL5 0.0000 16 CA -21.0440 -11.2850 24.9430 C.3 4 GLL5 0.0000 17 CA -19.1920 -13.2500 28.9880 C.3 4 GLL5 0.0000 18 CA -19.2090 -12.5790 27.7620 C.3 4 GLL5 0.0000 19 CA -25.9020 -15.4150 24.7470 C.3 4 GLL5 0.0000 20 CA -32.3890 -15.7650 25.3550 C.3 4 GLL5 0.0000 21 N -27.9310 -10.6550 24.3840 N.am 5 SEP1 0.0000 22 O -25.7480 -14.4660 21.6560 O.2 6 ALP2 0.0000 23 O -24.6960 -12.6330 21.0150 O.2 6 ALP2 0.0000 24 O -15.5260 -12.7070 26.6000 O.2 6 ALP2 0.0000 25 OD1 -25.7480 -14.4660 21.6560 O.co2 7 ASP4 0.0000 26 CA -22.5100 -8.7320 20.9620 C.3 8 GLP5 0.0000 27 CA -24.0100 -9.6210 27.6650 C.3 8 GLP5 0.0000 28 CA -19.8740 -13.2360 20.9310 C.3 8 GLP5 0.0000 29 CA -20.2070 -17.6390 30.4410 C.3 8 GLP5 0.0000 30 CA -22.4350 -16.4680 27.0350 C.3 8 GLP5 0.0000 31 CA -28.9460 -18.4230 22.2690 C.3 8 GLP5 0.0000 32 CA -32.4370 -17.3240 19.8910 C.3 8 GLP5 0.0000 33 CA -34.1160 -12.8260 28.5830 C.3 8 GLP5 0.0000 34 CA -29.4570 -10.5430 26.3250 C.3 8 GLP5 0.0000 35 CA -32.8000 -13.6290 30.5150 C.3 8 GLP5 0.0000 36 CA -21.1490 -16.0720 26.7230 C.3 8 GLP5 0.0000 37 CA -25.4920 -7.8050 23.6930 C.3 8 GLP5 0.0000 38 CA -24.8880 -10.6380 28.0090 C.3 8 GLP5 0.0000 39 CA -21.0540 -8.3110 20.8670 C.3 8 GLP5 0.0000 40 CA -17.6310 -13.6190 22.1540 C.3 8 GLP5 0.0000 41 CA -15.4430 -9.0060 23.6910 C.3 8 GLP5 0.0000 42 CA -19.8230 -14.5950 23.0410 C.3 8 GLP5 0.0000 43 CA -17.1840 -13.1360 32.5550 C.3 8 GLP5 0.0000 44 CA -14.8850 -12.8590 27.8360 C.3 8 GLP5 0.0000 45 CA -24.1900 -18.2140 27.4640 C.3 8 GLP5 0.0000 46 CA -36.0990 -16.2830 23.5650 C.3 8 GLP5 0.0000 47 N -26.7425 -11.1840 23.8775 N.am 9 SEC1 0.0000 48 O -25.6510 -13.0895 22.5135 O.2 10 ALC2 0.0000 49 O -25.1250 -12.1730 22.1930 O.2 10 ALC2 0.0000 50 O -16.8905 -12.3730 26.7715 O.2 10 ALC2 0.0000 51 OD1 -25.8330 -14.2000 23.1600 O.co2 11 ASC4 0.0000 52 CA -22.9040 -10.0395 22.4915 C.3 12 GLC5 0.0000 53 CA -23.6540 -10.4840 25.8430 C.3 12 GLC5 0.0000 54 CA -20.2090 -11.9520 22.3580 C.3 12 GLC5 0.0000 55 CA -20.3045 -15.6575 29.9975 C.3 12 GLC5 0.0000 56 CA -23.4805 -14.9480 25.8125 C.3 12 GLC5 0.0000 57 CA -28.1060 -17.1445 23.7715 C.3 12 GLC5 0.0000 58 CA -32.1360 -16.5445 21.9775 C.3 12 GLC5 0.0000 59 CA -32.8465 -14.1565 27.5300 C.3 12 GLC5 0.0000 60 CA -29.4220 -12.1625 27.3015 C.3 12 GLC5 0.0000 61 CA -31.0935 -13.7055 29.3965 C.3 12 GLC5 0.0000 62 CA -21.3795 -14.7635 27.8120 C.3 12 GLC5 0.0000 63 CA -24.7275 -9.7160 23.9615 C.3 12 GLC5 0.0000 64 CA -24.7325 -11.6528 26.2617 C.3 12 GLC5 0.0000 65 CA -20.4587 -9.4300 22.2980 C.3 12 GLC5 0.0000 66 CA -18.1947 -12.1367 23.1620 C.3 12 GLC5 0.0000 67 CA -17.1007 -9.8302 23.9305 C.3 12 GLC5 0.0000 68 CA -19.7698 -13.0555 24.3240 C.3 12 GLC5 0.0000 69 CA -18.4905 -13.2995 30.9130 C.3 12 GLC5 0.0000 70 CA -17.0427 -12.8868 28.1055 C.3 12 GLC5 0.0000 71 CA -25.3870 -16.9273 26.2372 C.3 12 GLC5 0.0000 72 CA -34.1055 -16.0240 24.1373 C.3 12 GLC5 0.0000 @BOND @SUBSTRUCTURE 1 SEL1 1 GROUP 1 Z SEL 0 ROOT SEL Z 0 2 ALL2 2 GROUP 1 Z ALL 0 **** ALL Z 1 3 ASL4 4 GROUP 1 Z ASL 0 **** ASL Z 3 4 GLL5 5 GROUP 1 Z GLL 0 **** GLL Z 4 5 SEP1 21 GROUP 1 Z SEP 0 **** SEP Z 7 6 ALP2 22 GROUP 1 Z ALP 0 **** ALP Z 8 7 ASP4 25 GROUP 1 Z ASP 0 **** ASP Z 10 8 GLP5 26 GROUP 1 Z GLP 0 **** GLP Z 11 9 SEC1 47 GROUP 1 Z SEC 0 **** SEC Z 14 10 ALC2 48 GROUP 1 Z ALC 0 **** ALC Z 15 11 ASC4 51 GROUP 1 Z ASC 0 **** ASC Z 17 12 GLC5 52 GROUP 1 Z GLC 0 **** GLC Z 18 @SET