102779
 OpenBabel05082101313D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -1.1268    0.9045   -0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -1.4685    0.8542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4798   -0.8915   -1.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1137   -0.4861    0.5005 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7494   -0.0553   -0.9427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8066   -2.1903   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -0.4485   -0.4591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3910   -0.7604    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.7898    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    1.4287   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    1.8824    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    1.2721    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    0.4192   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -0.3961    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -2.1177    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -1.0017   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -1.0382    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -0.3388   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -2.6764   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -2.9171   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -1.1058   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -1.4592    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.1021    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.9041    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    0.8131    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.0624   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    2.9288    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    1.2445    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    2.3151   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    0.4753   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -0.9896    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -0.4865    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5 10  1  0  0  0  0
  5 18  1  6  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102779

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
9
12
3
11
29
24
22
5
27
18
15
17
13
6
7
8
21
20
25
16
2
4
19
10
14
26
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.29
11 -0.29
12 0.42
13 -0.29
14 -0.3
26 0.15
27 0.15
30 0.15
31 0.15
32 0.15
5 0.14
7 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
5 4 5 9 10 11 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001917B00000009

>  <PUBCHEM_MMFF94_ENERGY>
55.3125

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18342470248197159403
10922049 32 18339647840492671700
11067466 332 18409455790564020385
12423570 1 16838258304683998166
12696612 119 18335416824990891677
12725867 57 17910670965049325534
13024252 1 16959536610718421904
13571099 22 10881395439862487705
14817 1 7982732461326297182
15775835 57 18200589318966915616
16945 1 18338497669604398062
20559304 39 18340770330031937961
20653091 64 18191311472400491800
20708731 107 18270974444155030502
20820808 20 15123508150641596434
21524375 3 18339360897917396932
21730867 7 18408324358944626087
230 275 18411978057263396973
2748010 2 18192445266367566758
276578 36 18341050804228651128
430814 3 17315369260828977740
5084963 1 18261111833406793460
528886 8 12391498811089443170
549884 4 10879991367634718181
7364860 26 18271244906830488199

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.67
1.89
1.21
5.99
0.14
0.04
-1.23
0.89
-0.89
-0.05
-0.47
0.08
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.265

>  <PUBCHEM_SHAPE_VOLUME>
160.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
