HTS1710-04266920
47 49 0 0 0 0 0 0 0 0999 V2000
-2.9940 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7016 2.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 0.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 -0.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2098 1.9041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 -2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 3.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0756 1.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 0.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3680 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9187 3.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2113 -2.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 -0.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3746 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6737 1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2717 1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7384 -0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4248 -3.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9727 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5708 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7951 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9519 -0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 2.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5000 -2.9973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 3.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 0.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3646 3.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7463 -1.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7602 0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9888 0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2880 2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0593 2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8012 0.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 -3.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 -1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -2.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0374 -2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3585 0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5871 0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9564 1.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0904 0.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3656 0.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2805 -2.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5000 -0.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 6 1 0 0 0 0
3 2 2 0 0 0 0
4 10 1 0 0 0 0
5 1 1 0 0 0 0
6 4 1 0 0 0 0
7 1 2 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 14 1 0 0 0 0
11 5 1 0 0 0 0
12 8 2 0 0 0 0
13 7 1 0 0 0 0
14 1 1 0 0 0 0
15 4 2 0 0 0 0
16 9 1 0 0 0 0
17 16 1 0 0 0 0
18 22 1 0 0 0 0
19 11 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 17 1 0 0 0 0
23 18 1 0 0 0 0
24 20 2 0 0 0 0
25 19 2 0 0 0 0
11 13 2 0 0 0 0
25 24 1 0 0 0 0
12 9 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
10 29 1 0 0 0 0
12 30 1 0 0 0 0
14 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
M END
>
HTS1710-04266920-01
>
Namiki1710
>
NS-019639534-0000
>
C18H22N4O3
>
342.399
>
0
>
2
>
4
>
1
>
81.3200
>
-8.6300
>
-0.1362
>
2.183
>
-4.320
>
COCCCn1ccc(n1)NC(NC(c2cc3ccccc3o2)C)=O
>
97564624 97564623 72007996
$$$$