Showing structure for #

161500
  -OEChem-03112022513D

33 34  0     1  0  0  0  0  0999 V2000
    3.8773   -0.7971   -0.0208 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.4896   -1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    3.4276   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    2.1251    1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    0.0317   -0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   -1.6041    1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.3532    0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -1.6392   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.7246   -0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -2.8848    0.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -0.2594   -0.4938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    2.4223    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2065    1.4679    0.7851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7573    1.5206   -0.5384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4030    0.6063   -0.4529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8713    0.8514    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -1.1134   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -1.8247    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -2.4484    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    2.9250    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    0.8718    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    2.0496   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    1.0776   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.2232    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    1.6086    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    3.9927   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    2.6893    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.7989    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -3.1198    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    0.7236   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177   -0.5617   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -2.2410    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    0.1163    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161500

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
24
68
51
44
5
39
46
74
63
6
47
58
27
66
75
40
52
41
7
30
50
72
76
15
56
65
57
35
64
36
26
18
73
9
67
61
20
3
43
62
70
23
17
49
69
55
45
16
42
11
37
54
48
12
28
31
53
2
71
13
32
22
60
59
19
1
25
14
10
21
34
4
33
29
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.57
11 -0.88
12 0.28
13 0.28
14 0.28
15 0.54
16 0.28
17 -0.07
18 0.04
19 0.08
2 -0.56
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.4
32 0.5
33 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 9 10 18 cation
4 1 6 7 8 anion
5 2 12 13 14 15 rings
5 9 10 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000276DC00000008

> <PUBCHEM_MMFF94_ENERGY>
4.6567

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.096

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339928117385075126
12506688 2 18264487475990967338
12553582 1 18337689597193102358
14178342 30 18191572083143419130
14866123 147 18196940963608845891
16752209 62 18263349318326446719
20291156 8 18336547213223058586
20645477 70 17686608452846974743
21650355 55 18411980234922917224
23184049 29 18410574019854126396
23402539 116 18272926107902286621
23419403 2 17630578255102614041
23557571 272 18343581820478185608
23559900 14 18268141131872008616
23598291 2 18042144106242682268
314173 41 18262802998391774762
58807428 26 17909285589146927561
7364860 26 17834396000726211805
81228 2 18198924551067382045
9709674 26 18272373010540818142

> <PUBCHEM_SHAPE_MULTIPOLES>
338.83
7.59
3.31
0.94
6.85
0.89
0.06
-5.34
-0.01
-1.69
0.3
0.3
0.08
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.399

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0x9abc0fe4>