Showing structure for FDB008826 (1,2-Anhydridoniveusin)

131751257
  -OEChem-03252312263D

51 53  0     1  0  0  0  0  0999 V2000
   -1.3680    1.6145    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -2.5058    1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.3704   -0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575    1.5070    1.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -3.4483    0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903   -1.3543    0.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    0.6157   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.7979   -1.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0403   -1.7804   -0.9707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4123   -0.2937   -1.3196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7922    0.5444   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -2.1123    0.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6641    1.0269    0.6945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7679    2.0122   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -2.6372   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -0.4881    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -0.9409    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    3.0367   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    1.5564   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -2.9350    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -1.3474    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -3.1335   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.7775   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    1.4501    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    1.0410    2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    2.4050    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    3.2211    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -2.1627   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -0.3756   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    0.8790   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -0.1521   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -2.9839    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    2.4117   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.2610    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    2.9096   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    3.9106   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    3.2735   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    1.5433   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -2.3871   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -0.9978   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    2.2983    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -2.9160   -2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -3.7637   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -1.9081    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.4787    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -0.0494    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    1.3382    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.6294   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    2.9767    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    3.0772    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    4.2840    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 44  1  0  0  0  0
  7 23  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  3  0  0  0
 16 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751257

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
106
75
88
84
13
49
53
79
58
63
9
92
27
96
29
95
61
18
37
82
30
86
70
97
73
103
60
108
80
50
74
35
5
31
57
38
55
48
47
16
76
4
77
72
64
89
91
56
46
28
52
98
99
3
51
20
24
26
41
71
102
42
67
85
43
68
39
83
78
15
2
32
36
7
25
44
34
23
104
45
62
90
66
6
54
11
14
65
101
21
69
19
17
107
59
81
94
22
33
12
87
8
40
100
10
105

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 0.28
12 0.42
13 0.84
14 -0.29
15 -0.12
16 -0.28
17 -0.29
19 -0.29
2 -0.43
20 0.71
21 0.42
22 -0.3
23 0.71
24 -0.12
25 0.14
26 -0.29
27 0.14
3 -0.43
33 0.15
34 0.15
38 0.15
4 -0.68
41 0.4
42 0.15
43 0.15
44 0.4
48 0.15
5 -0.57
6 -0.68
7 -0.57
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 25 hydrophobe
1 27 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
5 1 8 13 14 19 rings
5 2 9 12 15 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07DA5D5900000001

> <PUBCHEM_MMFF94_ENERGY>
85.8049

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18195558997693910316
10863032 1 18341901745024935341
10906281 52 17969520362601040565
11578080 2 18115311042814369381
12633257 1 17979927016392236931
12788726 201 17184198777702752662
13004483 165 17188395605117033522
13134695 92 17835509428227355614
13140716 1 18263650554811897779
13149001 5 17830726565478600063
133893 2 18048282636478825886
13681431 1 17769084658207493926
14142880 1 18123737914450850260
14178342 30 18337968839172317737
14223421 5 18409731729464861191
14787075 74 17771622627344702145
16945 1 18116158938093582007
1813 80 11314585342899769792
18981168 100 18263070042156908759
20600515 1 17762338415283467716
20691752 17 17531829964649565443
20775438 99 18048001166409188167
20905425 154 18336836281580610023
22182313 1 18113905910394042765
2334 1 18262253144162891239
23419403 2 17765766482370539330
23559900 14 18115029584753673453
238 59 18194658407212406044
2748010 2 18189067416829676695
350125 39 18408608028402062498
35225 105 17910931841383938522
469060 322 18047450495165443719
484985 159 14857732971942347608
5265222 85 18191321549580659572
5895379 119 16409869427332905657
6442390 28 18128262370592397638
70251023 43 17838325295071023069
81228 2 17835792376588631182

> <PUBCHEM_SHAPE_MULTIPOLES>
514.56
6.64
4.36
1.87
0.64
2.06
0.12
-4.47
-2.76
3.2
0.22
0.26
-0.17
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1094.518

> <PUBCHEM_SHAPE_VOLUME>
284.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI