NCI:118194 BBtclserve11129917322D 0 0.00000 0.00000 90040 999-99-9 44 48 0 0 0 0 0 0 0 0 2 V2000 2.0000 5.2482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 5.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 6.4071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 4.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 3.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 4.9209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 4.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 3.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 2.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 2.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 4.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5588 1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 1.9483 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0451 2.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9711 1.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9492 1.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2583 2.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9055 1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5965 0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6184 0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 2.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5528 1.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5310 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 2.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8181 2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4873 1.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1782 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2001 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9873 0.3786 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 16.7963 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4873 1.9174 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 17.3841 0.1573 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 16.5750 -0.4304 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 16.7561 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3439 -2.9620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9372 -3.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9426 -3.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5249 -4.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1182 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7060 -6.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1628 -1.2395 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 15.7660 -1.0182 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 12 2 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 28 33 1 0 0 0 0 32 34 2 0 0 0 0 31 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 35 43 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 21 22 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 36 43 2 0 0 0 0 36 44 1 0 0 0 0 M CHG 6 31 1 33 -1 34 1 35 2 43 1 44 1 M END