ContaminantDB: Showing structure for CHEM060940: Bk-2C-B

11288812
  -OEChem-09192616473D

27 27  0     0  0  0  0  0  0999 V2000
    3.9678   -0.9109    0.1367 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -2.3239    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.8578   -0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -0.4695   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064    1.7500    0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    0.0324   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -1.2862    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    1.0811   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.8112   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    0.3359   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.5561    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -0.5073    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    1.6572    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -3.6379    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    3.1661   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    2.0885   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -2.5610    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    2.5062   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    1.7059    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    0.9602    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    1.6794   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -4.3367    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -3.7899    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -3.8825   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    3.4070    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    3.3168   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    3.8721   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11288812

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
28
20
24
22
11
1
12
5
18
30
23
4
27
19
17
26
25
14
21
15
13
9
29
7
3
6
10
16
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.42
11 -0.15
12 0.11
13 0.33
14 0.28
15 0.28
16 0.15
17 0.15
2 -0.36
20 0.36
21 0.36
3 -0.36
4 -0.57
5 -0.99
6 0.09
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00AC40EC0000001C

> <PUBCHEM_MMFF94_ENERGY>
59.1529

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122344584036566786
10980938 120 18049727313063439841
11471102 20 18193553359719970669
11680986 33 18340200920906639506
13140716 1 18411984641738574865
13380535 21 18193003840076380428
13380535 76 18340198717213967662
13380536 305 18338805515490363092
14648413 74 18338518655125732274
14790565 3 18265910059887186828
14993402 34 18337952290525734462
15442244 35 18410570717129744818
15490181 8 18413107290043846863
16945 1 18410859888550901202
18186145 218 18412258411274866013
193761 8 18193839468961047338
20510252 161 17404026310628927568
20511035 2 17969243246398599522
20671657 1 18335425720253524068
21501502 16 18265612272333872934
21524375 3 18333450919838691003
22094290 62 18410575080616408272
2334 1 18410855507552403477
23402539 116 18199175205859962686
23419403 2 14860897774418442833
23558518 356 18189898806307478290
23559900 14 18341900672016542558
25 1 18191305979258626535
2748010 2 18193559102085970662
3060560 45 18268145357866107359
3071541 12 18410577331532907156
350125 39 18337117872526419891
528886 8 18267017267430998011
589210 1 18193557993989526986
7364860 26 17908986509025365047
74978 22 18337955692155507676
81228 2 17827640575589225019

> <PUBCHEM_SHAPE_MULTIPOLES>
292.05
5.35
3.56
0.65
1
0.96
0
-2.09
0.32
-0.41
0.07
0.05
-0.01
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.397

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060940: Bk-2C-B

Structure for CHEM060940: Bk-2C-B