KSH2017-03389069
41 44 0 0 0 0 0 0 0 0999 V2000
1.3610 -0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3610 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 0.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 -0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5936 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -4.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -5.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 -2.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5480 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5480 -0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7893 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3106 2.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8656 -1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2305 -1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 -0.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8656 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 -3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5481 -3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 -1.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 1.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 2.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 -2.7714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 -4.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 -3.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 -5.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3380 -5.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -3.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 -4.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1067 0.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5676 2.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8978 1.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5341 2.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9097 -0.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3852 -3.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7110 -3.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5482 -4.3772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 8 1 0 0 0 0
7 12 2 0 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 14 2 0 0 0 0
19 18 1 0 0 0 0
20 17 2 0 0 0 0
21 18 1 0 0 0 0
22 21 2 0 0 0 0
16 15 1 0 0 0 0
20 22 1 0 0 0 0
7 19 1 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
M END
>
KSH2017-03389069-01
>
Kishida2017
>
KL-001-3341-484
>
C18H19N3O
>
3
>
1
>
293.36296
>
C18H19N3O
>
293.370
>
0
>
1
>
3
>
0
>
54.8800
>
-8.8418
>
-0.4862
>
4.104
>
-4.972
>
O=C(c4ncccc4C1CCC1)Nc3cccnc3C2CC2
$$$$