67188
  -OEChem-10101915273D

 26 29  0     0  0  0  0  0  0999 V2000
    3.8977   -2.7824    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -2.7825    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    2.7825   -0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    2.7824    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    1.2251    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -1.2251   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.4290    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    2.4290    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.4290   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -1.2083    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -1.2083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    1.2083    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    3.3989    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    3.3990    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -3.3990   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.0000    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.0000   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67188

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 0.11
17 0.11
18 0.11
19 -0.15
2 -0.11
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.11
4 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
6 5 6 7 8 11 12 rings
6 5 6 9 10 13 14 rings
6 5 7 9 15 17 19 rings
6 6 8 10 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0001067400000001

> <PUBCHEM_MMFF94_ENERGY>
73.0079

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410575084664014339
10608611 8 18410572889935134944
10616163 171 18411703205078576196
10863032 1 18411419509593340877
10967382 1 18122343746491466374
1100329 8 18266459797802975497
11132069 177 18339355249839899328
11680986 33 18409730651211590776
12403259 226 18410570686616632770
12553582 1 17979910832765522303
13140716 1 18410573942201778504
14178342 30 18338784719380470752
14223421 5 18410856602594743778
14790565 3 18338529598138835364
15042514 8 18265897951915255099
15196674 1 18410575088958046212
15442244 35 18410855417416034634
15536298 74 18342458144989673858
16945 1 18410575088958046214
17492 89 18410572902878669802
17804303 29 18266745675427346870
19591789 44 18410577287981756486
20510252 161 18270966872312466473
20691752 17 17530963574876561626
20739085 24 18119275920267329985
20905425 154 18341618169287120646
21267235 1 18410582781244882599
21501502 16 18410575088958046212
221490 88 18409454695458201234
2334 1 18410855494487900167
23366157 5 18114181939199117718
23402539 116 17982728872762498919
23463225 33 18409166589046294954
23558518 356 18261116300526163763
23559900 14 18270113510050951522
238 59 17322630165120501309
2748010 2 18410855464423129199
335352 9 18122624955127431605
34934 24 18193269694130415515
350125 39 18410579495620969681
4409770 3 17032739440748345334
5104073 3 18410856559639790504
59755656 215 18193837274122145551
7097593 13 17826216407415654618
7364860 26 18412825790014393216
7832392 63 18339358548496316091
8809292 202 18262806142149593059
9709674 26 18341050726808645519
9981440 41 18120369015693474968

> <PUBCHEM_SHAPE_MULTIPOLES>
435.36
7.53
4.21
0.64
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.751

> <PUBCHEM_SHAPE_VOLUME>
244.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$