ContaminantDB: Showing structure for CHEM019515: SSR180711

9797360
  -OEChem-10091914143D

36 38  0     0  0  0  0  0  0999 V2000
   -6.5878    0.0503   -0.3864 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    0.3075    0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -1.5511   -0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.1615   -0.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.5953    0.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    0.5042    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    0.0843    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    1.6923   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -0.1098    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.4805   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -0.9077   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -1.5612   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -0.6928   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    0.2473    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.4984    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    0.9374   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510   -0.5577    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    0.8782   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    0.1306   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    0.8213    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.8323    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    0.8657    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    2.5921    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    1.8873   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    0.5587    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -1.1201    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    1.6840   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878    2.2447   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -1.6997   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -0.5430   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -2.2442   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -2.1844    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -1.0328    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    1.5194   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -1.1446    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    1.4206   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9797360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
34
7
29
19
38
8
25
30
14
15
18
32
26
31
17
4
20
3
16
27
13
11
28
2
33
35
12
22
40
39
21
23
24
5
36
6
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
10 0.27
11 0.27
12 0.3
13 0.78
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.23
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.81
5 -0.66
6 0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 3 acceptor
1 4 cation
6 14 15 16 17 18 19 rings
9 4 5 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00957EF000000001

> <PUBCHEM_MMFF94_ENERGY>
55.2032

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114186332586827353
10646746 165 17530963566249885708
11615757 297 18202569483837527617
12107183 9 16013499922205153617
12236239 1 16343984702558958713
12596602 18 14057012632745624693
12670546 56 16443057288221477301
128620 24 17775281664476126821
12916748 109 15410898470224776371
13167823 11 16660360381126063987
13533116 47 16733254669258427811
13583140 156 17458608034783909055
14341114 176 17385728001632189465
14528608 73 18201718470738715437
15788980 27 18187081754247789075
17834072 33 15791736316737124163
18186145 218 17060617797839785296
19784866 240 11887412291173008844
200 152 17846495916337603161
20279233 1 18333454231364042923
20645477 70 18200595791482884262
221357 26 18341615884496777653
22646028 1 15913327974784559027
22854114 59 18412265030051356667
23402539 116 17603861222443815399
23557571 272 17968095287999024789
23559900 14 17676214536989554354
29717793 49 14836124338794057441
300161 21 15791728629030448931
3060560 45 18411423912541487542
34797466 226 18260277355953111885
351380 180 18113613487012905585
3545911 37 18060418027528551687
474 4 16772652485969442784
4921388 177 15769770312434947957
5104073 3 17167863062934588921
522135 26 17418095403677148134
5281201 14 18341057315304217564
5374978 207 17385721391877838105
542803 24 18260551113105881609

> <PUBCHEM_SHAPE_MULTIPOLES>
375.25
12.54
1.35
1.26
12.45
0.28
-0.05
1.21
0.62
-0.65
0.22
-0.87
-0.24
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.726

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019515: SSR180711

Structure for CHEM019515: SSR180711