61341
 OpenBabel05082101303D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.9455   -0.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -0.7179    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    0.8210   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.5555   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    1.4002   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -1.4955   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.3858    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    0.3283    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    2.4527   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    2.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -2.5609   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.7487    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -1.6810    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    1.3068    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61341

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.28
10 -0.15
11 0.59
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.06
2 -0.57
4 0.14
5 -0.15
6 0.05
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings
6 3 4 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EF9D00000002

>  <PUBCHEM_MMFF94_ENERGY>
15.6037

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410857672057437741
11471102 20 18410288099517764197
11769659 78 18410286978394221179
12032990 46 18410580573684258095
12897270 3 18408885113848077300
12932764 1 17346306107630016297
13380535 76 18336827588856940074
14325111 11 18410573985373198593
16945 1 18410575080584493380
17844478 74 18113060419869013637
20201158 50 18334858307396260155
20645477 70 18411413974024399639
20871998 22 18055357933727003334
21040471 1 18266741470881048388
21501502 16 18265337209368983704
21501925 9 18336815412577001426
23402655 69 18412254022387872013
23552423 10 18261679151463196054
2748010 2 18050010188115092868
5084963 1 18341894052385216824
528886 8 18411414050974640418
53812653 166 18200588237046620400
581208 293 18411694426228785028

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.9
1.47
0.6
2.7
0.02
0
-0.73
0
-0.5
0
-0.04
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.455

>  <PUBCHEM_SHAPE_VOLUME>
117.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
