10460
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.6043    0.5203   -0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.0435   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.0480   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    1.2610    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -0.4967   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -0.3703    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    0.1771    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -0.4798   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    0.1601   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -1.3278    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.9637   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.8040    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.0850    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    1.9162    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -0.2133   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.6496    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    0.2531    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  3  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10460

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
10
9
1
7
8
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 0.15
16 0.15
17 0.06
3 0.14
5 -0.29
6 -0.14
7 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000028DC00000005

>  <PUBCHEM_MMFF94_ENERGY>
2.5565

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17240776115588586033
12897270 3 18060700589237288325
12932741 1 18335434464389999226
12932764 1 18260555510719960579
14390081 3 18408322185490896113
20096714 4 18272096040857953242
21040471 1 18114471148974416410
23552423 10 16629415644301342439
5460574 1 10663817451491416619

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.12
1.09
0.81
0.74
0.1
0
1.17
0.41
-0.62
-0.06
0.21
0.03
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
248.348

>  <PUBCHEM_SHAPE_VOLUME>
88.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
