ContaminantDB: Showing structure for CHEM043709: bunitrolol

2473
  -OEChem-10101915143D

38 38  0     1  0  0  0  0  0999 V2000
   -1.3647    3.0129   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    1.3286   -0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.1023    0.8697 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -1.3535   -2.8036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.1509    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.9268   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    2.2440   -0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1633   -1.9780    1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -0.8146   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -1.9260   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    2.0501    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    0.5428    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -0.6162   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    0.9262    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -1.3979   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.1445    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -1.0176    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -1.0234   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -0.1113    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    0.4329   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083    1.2128   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    2.8264    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -2.2236    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -1.4361    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -2.9225    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -0.4315   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -0.0921    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -1.7183   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -2.0121   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -2.9491   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -1.4976   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    1.5422    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    3.0322    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766    3.1850   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547    1.8393    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -2.3065   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    0.4442    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -1.6252    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  3  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 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
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2473

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.28
12 0.08
13 0.07
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.48
19 0.36
2 -0.36
3 -0.9
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.56
5 0.27
6 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
4 5 8 9 10 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000009A900000001

> <PUBCHEM_MMFF94_ENERGY>
42.4371

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17703498897000727176
11582403 64 16611311038763138544
12363563 72 18261960746968205107
12400797 245 18341045341009145174
12500047 106 17828190005212555560
12553582 1 18338245984563082855
12633257 1 17775010089151568754
128993 33 10231768776941651147
13083527 12 18190730019876237056
13294875 104 15892204905022757896
13583140 156 18050528960594194552
14115302 16 17312822697462378843
15885798 251 18333733537682943001
16752209 62 17895463727411195337
17834072 14 18339910580859051485
19049666 15 17699294256797926052
20261772 1 17845642759507025246
20397935 3 17896899813708101666
21202864 24 17416670548698673786
21731516 1 18187947082862937041
21756936 100 15265920268943223704
232386 152 18114184120435888224
23419403 2 14541633484956616293
23557571 272 18340210695598311256
23559900 14 18336540500632026776
23598288 3 17097231436582848709
549884 4 12324230698318545943
568465 68 17489296448261014376
81228 2 18265630800907469857
8809292 202 18054508006832624944

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
6.99
2.63
1.85
1.48
1.46
0.67
-3.59
-2.96
1.47
0.46
-0.76
-0.83
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.448

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043709: bunitrolol

Structure for CHEM043709: bunitrolol