6437002
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.3811   -1.5814   -0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.6988   -0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4738    1.2369    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    0.1106   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -1.1578    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -0.7802   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    1.3277    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    0.6303   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -0.0018    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.7092    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    0.2260   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.8115   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.4342    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    2.1660   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588    0.2207    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.0932   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -1.3667    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -2.0163   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    2.3841   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    1.3039    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.6488   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -0.0114    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -1.1244   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -1.5590    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292    1.0620   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855   -0.3147   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    0.6375    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437002

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
11
14
18
21
10
15
23
16
20
26
27
7
6
3
22
19
9
5
13
4
17
12
24
8
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
2 0.06
21 0.15
22 0.15
5 0.06
6 0.45
7 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0062388A0000000B

>  <PUBCHEM_MMFF94_ENERGY>
8.5895

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409732875952019373
11062470 55 17821447967314180093
11132069 177 18271801358477109674
11471102 20 18410571786196877925
12032990 46 18268713814521684678
14251717 144 18412542119977286431
14252887 29 18131362898740607439
14325111 11 18411138056181189381
15757776 16 18261107465425111915
15775835 57 18271526489186305183
190213 19 17203612592468049749
20201158 50 18333734606776371739
20279233 1 17968100836969845643
20645477 70 18410290277288021719
20871998 22 18126851495474359734
21501925 9 18336538339962699242
22485316 2 18409444800032463987
23402655 69 18411979148543760541
449060 62 18410859888445373704
57812782 119 17894909633115614963
581208 293 18411133670956211688

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.93
1.4
0.68
6.14
0.1
0.01
0.45
0.3
-0.65
0.01
0.01
-0.02
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.138

>  <PUBCHEM_SHAPE_VOLUME>
133.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
