B97XNY
-OEChem-04022113523D
54 57 0 1 0 0 0 0 0999 V2000
3.7743 1.2081 -1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 -0.1918 0.2854 N 0 0 1 0 0 0 0 0 0 0 0 0
5.0234 0.1501 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 3.0155 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3798 -1.5564 -2.2526 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5312 0.8435 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8653 0.7831 0.2101 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 0.6532 0.7919 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6528 1.7824 0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8716 -0.6359 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 1.1268 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 0.7043 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 0.2093 -0.3027 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1730 -0.4570 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 -1.1361 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3352 -0.1054 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5800 -1.0356 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7481 -0.9368 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3465 -0.7780 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9215 -0.3767 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9266 -1.2993 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1010 -0.5285 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8994 2.1363 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 0.7240 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 2.0319 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -1.1890 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 -1.2966 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3435 1.6803 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 1.0613 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4493 1.2155 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4073 -1.2174 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0775 0.3350 2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -2.1632 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 -1.1058 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5962 0.8144 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2604 -0.5515 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5706 -2.0545 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0163 -1.0715 2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 3.4210 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 3.6982 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -1.8835 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 0.0535 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2645 -1.5584 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3949 0.3709 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8305 -2.3748 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1187 -0.8679 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7294 2.3261 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5624 2.9026 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9599 2.1444 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
M END
$$$$