106511105
  -OEChem-06192423243D

 26 26  0     0  0  0  0  0  0999 V2000
   -4.7116    0.7832   -0.0125 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.1212    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.9216    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    0.5260   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.5308    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -1.1049   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    1.2146    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.8240    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.4953    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    0.2501   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -2.1785   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    2.6793    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.1055    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -0.9417    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -0.1201   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    1.6129    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -2.5506    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -1.9272    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245   -2.1124    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -2.1104   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -3.1793   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    2.9594   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    2.9571    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    3.2871    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -1.5685    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -1.6052   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  3  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106511105

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.11
11 0.14
12 0.14
13 0.57
14 0.26
15 0.36
16 0.15
17 0.15
18 0.37
2 -0.57
3 -0.55
4 -0.56
5 0.12
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
13

> <PUBCHEM_CONFORMER_ID>
06593B0100000001

> <PUBCHEM_MMFF94_ENERGY>
39.5535

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186799158189733748
10608611 8 18341890779804876960
10680689 15 18409459072203676370
11132069 177 18413387635760344977
12107183 9 17613991898995768970
12236239 1 17749107777260297338
12390115 104 17985562052340300377
13214271 11 18343300383834472855
13897977 58 18408888425252096628
15042514 8 18409735101378607707
15196674 1 18338516455601641472
16945 1 18338797810951984739
17802600 8 18412541011649104528
17804303 29 18341896324280523984
17834072 33 18261114114646318548
18522853 276 18410293601376274856
200 152 17346594175428856287
20300324 65 18410293635588203282
20510252 161 18199751336809604665
20645477 56 18411983529035868833
20645477 70 16845016680885647782
21267235 1 18337679714900940427
21339142 51 18408880763716061045
2297311 6 18271257087700247846
2306618 200 18201727232134435105
23175994 123 17060341816500864432
23402539 116 18411131459106245751
23557571 272 18272096032083590855
23559900 14 18341887528446244128
2748010 2 18268137846590726957
3545911 37 18411139112990882212
4214541 1 18410856525849828356
474 4 17168995663464939444
5104073 3 18411135818951706466
573450 72 18261098639847548242
58051976 378 18341332214675429038
77779 3 18411139117634177982
9709674 26 18342743970457623526

> <PUBCHEM_SHAPE_MULTIPOLES>
298.8
9.95
2.08
0.61
12
0.33
0
0.63
-0.09
-2.36
0
-0.1
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.002

> <PUBCHEM_SHAPE_VOLUME>
179.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
