6488
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.9294    1.4710    1.7876 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.6080   -0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    0.6143    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    0.3471    0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.3931   -0.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.2845    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -0.7358    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    1.1778   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -0.4364   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -1.9040   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    2.2578   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -0.0753    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.2002    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -1.1610    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.6623   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.5595   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -2.7173   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -2.3329   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -1.5935   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    2.9688   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.8359   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    2.8484   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    1.3024    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -1.9873   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -1.8268   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6488

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
12 0.69
2 -0.57
23 0.37
24 0.37
25 0.37
3 -0.57
4 -0.49
5 -0.8
6 0.29
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000195800000025

>  <PUBCHEM_MMFF94_ENERGY>
40.2662

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.571

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 16951670562514743584
12932764 1 17916309514290738179
14128692 85 18411143502415946630
14344429 50 17846499265758213304
14648413 74 17969232285568343521
14817 1 16184646006913165744
15219459 52 18334861648944165414
15775835 57 18201159952822408377
16945 1 18270113492301331242
18511873 20 18339082571141028539
19837323 101 17034181393960275148
20082192 1 17679558285104078375
20339313 130 18260840266945995393
20511035 2 18270115841469451286
20559304 39 18339078323375992739
20653091 64 18261951950674670754
207724 885 18261960647909475075
21040471 1 18197213874061714667
21130352 189 18187358792449365077
21524375 3 16812082218276718996
23211744 41 16408151358894236800
23419403 2 17911203206261231528
23552423 10 18335701705961206983
2748010 2 18116416081917303660
3248919 1 18115296921009151587
5084963 1 18335975445764796315
5337951 7 16877957043798854728
7364860 26 18339926038356763348
8030462 33 18198620128338748431

>  <PUBCHEM_SHAPE_MULTIPOLES>
231.2
4.12
2.14
1.27
3.44
0.11
-0.26
-1.36
-0.12
-1.07
0.43
-0.62
0.93
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.345

>  <PUBCHEM_SHAPE_VOLUME>
146.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
