574811
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.4462    1.3645   -0.0671 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -0.8264    0.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    0.3121   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    1.2206   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -0.7199   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.4042    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4673   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.1167    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -1.1680    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825   -0.1292    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    0.9510   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    1.9281    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    1.8152   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -1.5791   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -0.2596   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -1.1279   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946   -0.9262    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -1.1538    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    0.3136    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -2.2137    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.4180    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.1534    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.3277   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
574811

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
10 0.18
2 -0.57
20 0.15
4 0.18
7 0.2
8 -0.14
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0008C55B00000005

>  <PUBCHEM_MMFF94_ENERGY>
11.8262

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413389826278087828
10857977 72 18259984885527982760
11062470 55 14273455868538171598
12032990 46 18336837398794242170
12897270 3 18335414668933010021
12932741 1 17458338684531452013
12932764 1 18202561757038316192
14128692 85 18130499824914685780
14325111 11 18410292493406483860
15775835 57 18131633370068913561
16945 1 18408886247919818974
17844478 74 18113628888707665233
20201158 50 18187083940507449131
21061003 4 18187097173423202289
23402655 69 18194383521433361589
23552423 10 18409725188039661509
2748010 2 18123469371747242678
29004967 10 18334582317045144817
3248919 1 17822291262509644684
5084963 1 18131061666761256849

>  <PUBCHEM_SHAPE_MULTIPOLES>
204.66
5.21
1.28
0.93
1.62
0.21
0.05
-0.68
0.14
0.14
-0.06
-0.8
-0.16
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.137

>  <PUBCHEM_SHAPE_VOLUME>
127

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
