37840
  -OEChem-10091909283D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.0355   -2.6320   -1.4999 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    2.6341   -1.4971 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    2.1741    1.4371 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -2.1729    1.4358 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651    0.5275    0.5740 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   -0.5333    0.5738 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.4059   -0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    0.4092   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    0.1628   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -0.1581   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.1952   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    0.1958   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -1.0979   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.0983   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    0.9233    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.9232    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -0.8821   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    0.8805   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910    1.1389    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -1.1410    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123    0.2361    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -0.2390    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.2399   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    1.2498   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.2447   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -1.2451   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -1.5852   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    1.5829   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409    2.0105    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.0135    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37840

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
8
3
7
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 0.28
11 0.08
12 0.08
13 0.11
14 0.11
15 0.11
16 0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.11
20 -0.15
21 0.11
22 0.11
27 0.15
28 0.15
29 0.15
3 -0.11
30 0.15
4 -0.11
5 -0.11
6 -0.11
7 -0.36
8 -0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 acceptor
1 8 acceptor
6 11 13 15 17 19 21 rings
6 12 14 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000093D000000001

> <PUBCHEM_MMFF94_ENERGY>
68.2168

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16916777501505243946
10366900 7 16370722617522641424
11315181 36 18411980286530557275
12107183 9 17690280408807113482
12236239 1 18410575110432882783
12467345 10 18410856533869986105
12596602 18 18411136969475167138
12616971 3 18334011734934760917
12788726 201 18130796624994339081
13167823 11 18409447015982712551
13402501 40 15574436509440269961
13533116 47 18187646877528450507
13685833 64 16805044007975773937
14251764 18 18410855481602998462
14341114 176 18342460300994957566
14341114 328 18413109459012601576
14386348 63 15719113547794382225
14617045 38 13045943499598954657
14739800 52 17914893382222920784
14840074 17 17894630361579025031
14844126 61 18129658742197967975
14849402 71 18265331880301682144
15527383 91 17821730533249663396
1813 80 17749962059224958734
18335252 98 12319448923030401701
19489759 90 17561361786251674719
20511986 3 18338223942886034357
20554085 129 17203323365613914223
21033648 29 15338827634470612851
21267235 1 18040997303125466310
21521721 280 17458349667664894924
21623969 137 17240205412955782986
22224240 67 17967531285789009554
23402539 116 17918268766991953525
23557571 272 17131846347405218977
23559900 14 17702964538423108567
3004659 81 18411985762513996736
3178227 256 17530683213103430970
345986 75 18115291281680526560
3633792 109 18187353300035571687
4073 2 17241055404189664258
474 4 18186806919438191536
5104073 3 18338799047206240761
5758199 1 18334011727341806200
59755656 215 17703801275498930582
59755656 520 17894348903966916859
67856867 119 18339642359935619036

> <PUBCHEM_SHAPE_MULTIPOLES>
476.66
17.09
2.35
1.47
0.02
0
0.18
-0.01
-3.64
0
0.34
0
0
-3.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.219

> <PUBCHEM_SHAPE_VOLUME>
302.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$