65428
 OpenBabel05082101303D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.9095    0.4144    0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -2.0922    0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.1793   -0.3241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2140    1.1180   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -1.3613   -0.2910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9230    0.5601   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    0.7641    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.6577    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -0.6524    1.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.2696   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.7309    0.3852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1972    1.0293   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    2.6161   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.9986   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    0.0803    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    1.6298   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    0.0560   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    0.9240    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    1.4516    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -2.6610    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.6601    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517   -0.6760    2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -0.9370    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -0.8024   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.8048   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    1.8210    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.0598   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    1.2131   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    1.7790   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    3.0257   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    2.7763    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    3.2252    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -3.0298   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346   -1.4551   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -2.0823   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.7686    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    0.3244    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    0.4183    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.0090    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 36  1  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  2  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  1  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65428

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
11
14
13
12
5
7
8
6
3
1
10
4
2
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
11 0.28
2 -0.68
3 0.28
36 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
3 4 12 13 hydrophobe
5 1 3 6 10 11 rings
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0000FF940000000D

>  <PUBCHEM_MMFF94_ENERGY>
63.7624

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16951942025853972485
11129358 1 9097249862804711871
12138202 97 18129926975372883868
12423570 1 15613216546460557493
13024252 1 17604410973060493648
13172582 1 18122651566945244433
141345 1 17489307434476276791
14817 1 12789239931176895327
15076042 46 18187369804972436736
15490181 8 18117845395319770348
15557651 10 17987261986998828352
15775835 57 18058719200459311088
15852999 172 17970057855829442397
15881359 60 18334009519058735327
16945 1 18261962842564007632
20511035 2 18048603624832775950
20653085 51 14261091860320883872
21922407 69 13771075841901535349
22344851 12 14654493014840040101
23402539 116 17773005705302687941
2748010 2 18051163357080696699
3286 77 16915692248219532527
369184 2 18339349881310231288
5084963 1 18196399028624266742
53812654 72 16443336589844457488
54338 74 17981317103752764154
81228 2 17985827266190675694

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.35
2.19
1.67
2.33
0.1
0.09
-0.54
-1.02
-0.99
0.35
-0.17
0.24
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.203

>  <PUBCHEM_SHAPE_VOLUME>
173.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
