BZYP13 -OEChem-04022102252D 78 79 0 1 0 0 0 0 0999 V2000 0.0000 6.9860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.9860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 1.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 9.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 10.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8910 14.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5362 14.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3772 15.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5290 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 10.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9673 11.9339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 11.5738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 12.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 12.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 11.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 9.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 11.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.4860 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7320 7.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9184 11.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6615 12.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4536 13.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 11.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0499 13.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8420 13.9924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1478 13.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 13.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3557 12.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0010 12.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3068 12.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5852 14.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 10.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 12.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 13.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 13.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 12.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 11.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 11.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 10.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 9.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 12.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 8.5686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 7.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6273 11.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4069 11.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 13.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7415 11.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5107 13.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3813 13.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 14.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9454 12.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 5.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8094 12.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5906 12.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1926 13.2949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8919 12.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8460 11.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7216 11.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9970 14.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0660 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 37 1 0 0 0 0 3 43 1 0 0 0 0 4 43 1 0 0 0 0 5 43 1 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 33 8 1 1 0 0 0 8 34 1 0 0 0 0 9 42 1 0 0 0 0 9 77 1 0 0 0 0 10 42 2 0 0 0 0 11 44 1 0 0 0 0 11 78 1 0 0 0 0 12 44 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0 41 76 1 0 0 0 0 43 44 1 0 0 0 0 M END $$$$