11056766
  -OEChem-05042404193D

 50 49  0     1  0  0  0  0  0999 V2000
   -8.4684    1.4761    0.0731 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -1.9876    0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808   -1.1775   -1.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    0.4990   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.1716    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.3280    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.6897   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    0.3770   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    0.0198    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -0.4327    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    0.8475   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    0.3235   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    0.1736    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568   -0.4697    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352    0.9938    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357    0.2999   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9287    0.3501    0.4944 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8764   -0.4996    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1542   -0.9833   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    0.6920   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    1.4754    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -1.1272   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -0.4055    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.5561    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -1.2881   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    0.9241   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    1.6452    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    0.5919   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    1.3446    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180   -0.1705    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.9577   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -0.6462    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -1.3969   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    1.8267    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    1.0332   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    0.5216   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    1.2957    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386   -0.8081   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -0.0031    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266   -0.6865    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607   -1.4333   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    1.9976    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681    1.1270   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6635    0.5361   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476    1.2522    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9484    0.2423    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8956   -0.7271    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   -1.4439   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7790    0.0697   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8707   -2.8697    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 50  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11056766

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
17 0.29
19 0.66
2 -0.65
3 -0.57
50 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A8B67E00000001

> <PUBCHEM_MMFF94_ENERGY>
4.319

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17846782906543010553
11638347 137 17132119014437656030
12091667 2 18186241724071533769
14202775 3 18409172096013059522
14251764 18 18187081750147955250
14251764 46 18410575080373399368
15510794 2 18130792231443261462
16120349 18 17894915166284213092
20621476 8 11963391851792621608
21095086 128 18412544302348206350
21315763 28 18409167706160304780
21362267 2 14129626636193230798
21362267 20 18408040732433492050
21362267 313 18265610988803251304
22224240 67 18334294275749364218
232437 2 18335421254041040730
23521765 1 18341895182446931688
23581129 1 18409449171882150312
246663 6 17704355472551491056
28498 318 12396295955437914544
33684 2 18260548910230634056
59521270 166 18260542300587085551
59682541 35 17989203759689557554
67123 10 18412263939620241360
8209 1 18333452032557019488

> <PUBCHEM_SHAPE_MULTIPOLES>
385.21
39.73
1.21
0.74
50.72
0.27
0.06
3.12
0.36
-3.13
0
-0.63
0.09
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.828

> <PUBCHEM_SHAPE_VOLUME>
248.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$