530404
 OpenBabel05082101313D

 23 24  0  0  1  0  0  0  0  0999 V2000
    0.2177   -1.5253    0.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    1.0850   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.3569    0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3122    1.0660   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614    1.9056    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -0.4160    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.8533    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -1.4295   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.0298   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -1.3032    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.1507   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -0.4113    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    1.4990    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    1.0416   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    2.3289    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    2.6992   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -1.4187   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -2.4263   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -1.2835   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -2.1909    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    1.2103   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.2450    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -0.3682   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  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  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
530404

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
11 0.14
2 -0.62
20 0.15
3 0.14
5 0.14
6 0.17
7 0.17
9 0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000817E400000002

>  <PUBCHEM_MMFF94_ENERGY>
29.0232

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.41

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408041822789357285
12032990 46 18338805631428437578
12423570 1 10684254284665076609
12897270 3 18411416206810839631
13024252 1 17822015306666149169
14128692 85 18270963569461191711
14325111 11 18409731742523732396
16945 1 18339922602124411745
193761 8 18050005484904494091
20871998 184 18202567280503558607
21040471 1 18050004398304129016
21501502 16 18265893566573875522
23402655 69 18267007368344180165
23463225 33 18189332382026012946
23552423 10 18260832540294691522
23559900 14 18271525300514241550
241688 4 18339358673155824081
2748010 2 18410855473028927021
369184 2 18410012091765337457
5084963 1 18273217533785387472
528886 8 18410569561509268217
6333449 129 18341610395443793845

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.34
1.76
0.64
1.87
0.12
-0.01
-0.46
-0.49
-0.77
-0.02
-0.07
-0.02
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.056

>  <PUBCHEM_SHAPE_VOLUME>
121.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
