95330
 OpenBabel05082101313D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -2.1376   -0.5086    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -0.2785    0.8030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9268   -0.5272   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9641   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0934    0.4085    0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1491    0.8537    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.2248   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    1.7137    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -1.4813    1.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -1.0213   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -1.5036   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    0.1559   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    1.2360   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    1.0599    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    0.4631    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    1.4354    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    2.2902   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.9089   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    2.7427    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    1.7572    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -2.2802    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.8957    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.2025    2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.9733   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -0.4493    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -2.0633   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -1.5485   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -2.5168   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -1.2463   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.4411   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    1.0269    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -0.5507   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  5  7  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95330

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
12 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001746200000002

>  <PUBCHEM_MMFF94_ENERGY>
63.4915

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17460618036655254334
12423570 1 17764059893999729452
13024252 1 15805885773040551982
137420 1 12543216911776215260
14128692 85 17418383462601366470
14817 1 14030340928291167922
15557651 10 18196633301863272505
16945 1 18339656567639396334
21040471 1 17460039689085853705
2748010 2 17750530644090887403
29004967 10 17702387247463017830
4369600 1 17676497124489135501
5084963 1 18407763637799857893
528886 8 17988640817529661004
68250623 7 18124021584309011834

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
2.9
1.66
1.5
2.5
0.05
-0.29
-0.08
0.35
-0.62
0.07
-0.33
-0.42
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.835

>  <PUBCHEM_SHAPE_VOLUME>
144.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
