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200 lines (176 loc) · 6.3 KB
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$RDFILE 1
$DATM 01/15/19 16:27
$RFMT
$RXN
reaction title
Mrv16418 011501191627
3 1
$MOL
molecule title
Mrv1641801151916272D
3 2 0 0 0 0 999 V2000
-10.8132 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
-10.0988 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
-9.3843 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 1 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
M END
$MOL
Mrv1641801151916272D
6 5 0 0 0 0 999 V2000
-6.2611 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
-6.6736 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
-6.6736 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 7 0 0
-5.4361 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 8 0 0
-6.2611 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 9 0 0
-7.4986 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 10 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
M END
$MOL
Mrv1641801151916272D
3 2 0 0 0 0 999 V2000
-2.3645 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 11 0 0
-3.0789 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 12 0 0
-1.6500 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 2 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
M END
$MOL
Mrv1641801151916272D
10 9 0 0 0 0 999 V2000
6.0400 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
5.3256 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
6.7545 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 2 0 0
4.6111 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 1 0 0
5.3256 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 9 0 0
6.0400 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 7 0 0
7.4690 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 11 0 0
8.1834 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 12 0 0
3.8966 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
3.1821 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 3 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
1 6 2 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
M END
$DTYPE CdId
$DATUM 1872
$DTYPE solvent
$DATUM 3
$DTYPE temperature
$DATUM 129.5
$DTYPE tabulated_constant
$DATUM -6.87
$RFMT
$RXN
Mrv15b30 011501192001
2 1
$MOL
Mrv15b3001151920012D
3 2 0 0 0 0 999 V2000
-6.3936 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
-5.6791 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
-4.9647 0.3437 0.0000 I 0 0 0 0 0 0 0 0 0 3 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
M END
$MOL
Mrv15b3001151920012D
10 10 0 0 0 0 999 V2000
-2.3645 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
-1.6500 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
-1.6500 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
-2.3645 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
-3.0789 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0
-3.0789 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0
-2.3645 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 10 0 0
-3.0789 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 11 0 0
-1.6500 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 12 0 0
-2.3645 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 13 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 7 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
7 8 2 0 0 0 0
7 9 2 0 0 0 0
M END
$MOL
Mrv15b3001151920012D
12 12 0 0 0 0 999 V2000
3.8966 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 13 0 0
3.1821 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 12 0 0
4.6111 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 11 0 0
3.8966 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 10 0 0
4.6111 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0
4.6111 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0
3.8966 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0
3.1821 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0
3.1821 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0
3.8966 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0
3.1821 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
3.1821 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
7 1 1 0 0 0 0
4 2 2 0 0 0 0
4 3 2 0 0 0 0
10 4 1 0 0 0 0
6 5 1 0 0 0 0
10 5 2 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
$RFMT
$RXN
Mrv15b30 011501192008
2 1
$MOL
Mrv15b3001151920082D
3 2 0 0 0 0 999 V2000
-6.9093 0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
-6.1948 -0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
-5.4804 0.3161 0.0000 I 0 0 0 0 0 0 0 0 0 3 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
M END
$MOL
Mrv15b3001151920082D
4 3 0 0 0 0 999 V2000
-1.6500 -0.3572 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.3572 0.0000 N 0 5 0 0 0 0 0 0 0 4 0 0
-2.8875 0.3572 0.0000 N 0 3 0 0 0 0 0 0 0 5 0 0
-3.7125 0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 6 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 3 0 0 0 0
M CHG 2 2 -1 3 1
M END
$MOL
Mrv15b3001151920082D
5 4 0 0 0 0 999 V2000
6.0696 0.3572 0.0000 N 0 5 0 0 0 0 0 0 0 6 0 0
5.2446 0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 5 0 0
4.4196 0.3572 0.0000 N 0 3 0 0 0 0 0 0 0 4 0 0
3.5946 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 2 0 0
3.1821 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 1 0 0
1 2 2 0 0 0 0
2 3 3 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
M CHG 2 1 -1 3 1
M END