1551246
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.1058   -1.5707    0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    2.0323    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    1.6449   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    1.1151    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974    0.2682    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.9138   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    1.4844   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -2.2582    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -0.9655   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.0173    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.8540    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    2.0323    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    3.0652    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    2.3627    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.7427   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479    0.2483    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.6728   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.8099   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    2.3224   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -2.7656   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -2.8853    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -2.1692    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -1.5123   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -0.0065   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.5324   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -0.2386    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1551246

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 -0.09
11 0.49
16 0.15
2 0.14
26 0.15
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017AB8E00000016

>  <PUBCHEM_MMFF94_ENERGY>
17.0916

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18335707139284500096
14251711 518 17625257889711991399
15001771 113 18335985349711428497
15076042 46 18271811172503813297
16945 1 18266736870522798632
18185500 45 17982441904290319389
20211469 60 18057317293089964724
20511035 2 18272081703967157285
20645476 183 17899717672978601190
207724 885 18190181187258160890
20871998 184 18131065987508847807
23419403 2 16179231710783224697
23552423 10 18260548973631757129
2748010 2 18341883134383060969
44249140 249 17607510625372894781
66348 1 17547010728114694147
75552 356 18267864991154469498

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.69
2.44
1.04
0.81
0.03
-0.29
-2.19
0.21
-0.25
0.12
0.1
0.04
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
418.675

>  <PUBCHEM_SHAPE_VOLUME>
134.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
