88655
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.6394   -1.4925    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.0086    0.2229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0735   -0.1811    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -0.8610   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.4820    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.2474   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    1.6969    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    0.6082   -0.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7617    0.6569    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.2709   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -1.6645    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -0.2770    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -0.3198    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -1.1247   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -1.8272   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    2.1252    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.8582   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -1.0428   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    0.3898   -2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    2.6700   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258    1.7803    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557    1.0857   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    1.7300    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    0.3836    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    0.4902    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -0.3062   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    1.3312   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707    0.1487   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -2.0382    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -1.8081    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -2.3033   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.2288    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88655

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.45
32 0.06
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
4 3 9 10 11 hydrophobe
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00015A4F00000003

>  <PUBCHEM_MMFF94_ENERGY>
35.4884

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336825303591304385
10857977 72 18060426840922645319
10922523 26 17240478066090474127
11769659 78 17676477350496673530
12251169 10 18413394241182715049
12382932 28 18059583463917035169
124424 183 18261382313283005189
12696612 119 18270972348174092497
12716758 59 17822279181030417621
12932764 1 18113627810501906605
13571099 22 18187916253497872534
15310529 11 17096101258682240461
15775835 57 18188216484617850739
16945 1 18410577245058139116
17990270 104 18129678489791923718
18511873 20 17822845364730164019
20653085 51 9870935457869922563
20653091 64 18267028425898548704
20711985 344 18053964860868189988
21501502 16 18338240487110328593
21524375 3 17619917600654846124
230 275 15913335692914623680
23402539 116 18266438967934601517
23419403 2 13674100058830040004
23552423 10 18190749836770541917
2748010 2 18201165450238187493
3248919 1 17988648501468759701
369184 2 18333449863313503501
5084963 1 18115307920267292381
74978 22 18409731776672532697

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.57
1.56
1.19
0.3
0.07
0.19
-0.71
-0.89
-0.11
-0.25
0.17
-0.09
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.163

>  <PUBCHEM_SHAPE_VOLUME>
142.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
