69802322
  -OEChem-04242420373D

 37 37  0     0  0  0  0  0  0999 V2000
   -5.3983    0.6996    0.7871 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.7692   -0.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    0.3813   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689   -0.3209    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.5748   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    0.6332    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.1715   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352   -0.1009    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -0.4372   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -1.1012    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147    1.2399   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    0.9022   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -1.4389   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    0.2382    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -2.2128    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773    2.6899   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    1.1315   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.9251    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -1.0850    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -0.8483   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -1.1434   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -1.3184    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    1.4218   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    1.1217    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    0.7255    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.8760   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349    0.5978    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7965   -0.5704   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964   -0.8800    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    1.6963   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -2.4787   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -2.1248    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -2.2156   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -3.1940    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    2.9028   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    2.9915    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    3.3297   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69802322

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
32
33
40
30
21
41
43
46
37
6
36
11
27
29
18
9
19
24
12
39
4
48
8
16
7
10
23
42
17
20
3
25
45
22
31
2
13
15
26
14
47
35
44
38
5
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 0.11
15 0.14
16 0.14
2 -0.36
30 0.15
31 0.15
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0429195200000001

> <PUBCHEM_MMFF94_ENERGY>
35.6925

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 8718834180220796504
10912923 1 17676210182694140892
11315181 36 18040997371190776396
12091667 2 18131063845090274494
12107183 9 17685485460648166736
12236239 1 17530688722781671548
12507557 5 17918275376451035744
12507560 40 18270965644104670734
12596602 18 18187361060962432360
12616971 3 17095813190930847654
13214271 11 18272653459109762463
13403585 85 18412824698570779096
13668630 136 14273458067925573976
1420 363 14273454769780833354
14251718 22 8934999283391724514
14341114 176 18410016498908087832
14844126 61 18261960764433541435
14933364 13 18413389852765517712
15242439 84 11097849709864465878
15501527 16 18273215274743573824
15716309 27 17313103047463411570
17844677 252 18411142459298251248
1813 80 16443636688269226366
19433438 28 18342734157016066608
19489759 90 18335136496896809288
200 152 14779262020778393606
20281389 69 18343861109522472424
20645477 56 17632574968107177302
20645477 70 16629972006154675350
21065198 48 18260540087861646506
21065199 12 18412547578880908094
23198884 109 12463571781279154280
23402539 116 18409164441911027807
23402655 69 11311784968698938902
23466295 7 14491624371804768761
23559900 14 18410287042708019481
2748010 2 17758419378855350317
3545911 37 18272371949736318420
4214541 1 18408885127112982172
5104073 3 18263936594758764585
59755656 520 14764631931891439158

> <PUBCHEM_SHAPE_MULTIPOLES>
329.35
15.95
1.87
0.83
32.57
0.33
0.03
1.12
5.72
-3.36
0.09
-0.04
-0.02
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.397

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$