21606187
 OpenBabel05082101323D

 25 26  0  0  1  0  0  0  0  0999 V2000
    0.9913   -1.8306   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -0.9376    0.6725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6568    0.4241    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    1.5854    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    1.4090   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    0.3335   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.0197   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -1.0777    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -1.1059   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    1.4063   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -0.1867   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -1.1822    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    1.6320    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    2.5379    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    1.7844   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    2.0410    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -2.0834    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -1.3382   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -1.4307    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    1.3214   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906    2.4048   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    1.3267   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    0.3231    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   -1.2394   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.2410   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21606187

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.14
11 0.14
17 0.15
2 0.56
3 -0.28
4 0.14
5 0.14
6 -0.28
7 -0.28
8 -0.29
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 2 3 6 9 rings
6 2 3 4 5 7 8 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>
0149AF2B00000002

>  <PUBCHEM_MMFF94_ENERGY>
10.4606

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265061232013397508
12423570 1 10758231265143673466
12897270 3 18410577309466811324
13380535 76 18335982060183315146
14128692 85 18127973014229463726
16945 1 18409173207353508376
17844478 74 18041576788207111769
18185500 45 17688873033939487826
20201158 50 18411135852789022631
20653085 51 17168719646805878468
20820808 20 18334009518895295985
21040471 1 18338233889956192050
21501502 16 18341054003858019273
23235685 24 18262231230801819149
23402655 69 18340475721688860309
23552423 10 18265333910923621755
241688 4 17544194878983568674
2748010 2 17691120856771803401
353137 74 18408040701871678793
369184 2 15285635555378480968
5084963 1 18338795598352821888
528886 8 18339358681471308969

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.13
1.77
0.8
1.28
0.02
-0.02
0.36
1.39
-0.54
-0.08
0.03
0.07
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.863

>  <PUBCHEM_SHAPE_VOLUME>
127.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
