447661
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
    3.5533    0.5261    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.0318   -0.4533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1162    0.0342   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    0.5952    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -1.3719   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    1.1773   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.1066    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    1.1796   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -1.1044    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    0.0388    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    0.6560   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    0.0145    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    1.6378    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.3074   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -2.0378    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -1.8458   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    2.0732   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -2.0106    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    2.0699   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.9907    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    0.0410    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    1.0710   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  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 11  1  6  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
447661

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
8
5
6
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.4
3 -0.14
4 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0006D4AD00000003

>  <PUBCHEM_MMFF94_ENERGY>
25.953

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334858359104484329
12716758 59 18262242097211392323
12932764 1 18060145327169968463
13024252 1 13190332457564120093
13839132 238 18338795594116149756
14325111 11 18410291376319315549
14390081 3 18343300340557654553
15219456 202 18342741780250661894
15310529 11 16702302321762044161
16945 1 18186811274682586311
19973954 147 18342181020482875496
20201158 50 18342737416284210344
20645464 45 18412543193302262035
20653085 51 16986887735342681241
20871998 184 18267871759923103999
21040471 1 18043253440149232357
23402539 116 18337093658002069127
23552423 10 17968389978099468455
2748010 2 18263371295790327031
29004967 10 18131638884601206299
3248919 1 18261115179233679533
369184 2 17917712383574100423
5084963 1 18190756253435650151
6333449 129 18411696604009280271
75552 356 18114178678633215944

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.52
1.39
0.84
1.68
0.16
0.01
-0.5
-0.7
-0.24
0.1
0.24
0.04
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.079

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
