B96MIJ
-OEChem-04042103163D
45 48 0 0 0 0 0 0 0999 V2000
-3.5408 -1.5523 -0.0447 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 -0.8341 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 -3.4407 -0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 -1.5960 1.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6122 -0.4813 1.6293 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 -1.8536 -1.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 0.2879 1.4738 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 0.2985 -0.8328 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 0.8668 0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 -0.1924 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7272 -2.1038 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -1.0128 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5467 0.9954 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 -2.4626 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 -1.8845 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 -2.5983 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 2.1331 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 -0.9711 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -3.7747 -2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 2.6741 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 2.6500 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 3.7320 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 3.7081 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2354 0.0160 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 4.2491 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9609 1.5955 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0866 1.5519 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 0.6964 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 1.3190 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 -1.7403 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 -2.9362 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 -3.6699 -2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 -3.9135 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 -4.6837 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 2.2891 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 2.2382 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 4.1544 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 4.1106 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 5.0731 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6643 -0.4342 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3647 1.8553 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2387 2.3679 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5892 2.5224 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8311 0.7956 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7070 1.3056 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 10 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 18 2 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 40 1 0 0 0 0
9 24 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 25 2 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
M END
$$$$