MDPI-ZINC03849196 MOE2007 3D CORINA 3.40 0006 02.08.2006 40 43 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.3720 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.6830 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.0550 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 1.4200 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.0840 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 2.1950 -0.0210 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8100 1.5680 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 3.5110 -0.0140 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2670 -2.0300 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -2.7020 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -4.0400 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -4.8690 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -6.1230 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -6.2330 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -4.9680 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -4.7740 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 -5.8180 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -7.1350 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -7.3240 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -8.7180 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -9.6500 -0.0260 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -8.8930 -1.1830 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -8.9030 1.1010 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 -5.5940 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 -4.3510 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4790 -4.4230 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 -5.6880 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 -6.8480 0.0490 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -4.4240 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 1.8980 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -0.5600 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -0.4570 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 3.1640 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -7.9800 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 -3.4190 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1070 -3.5450 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0410 -5.9240 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -3.4720 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -5.0640 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 36 1 0 0 0 0 27 28 2 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 M CHG 1 7 1 M CHG 1 9 -1 M END