5283316
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.4662   -0.6775    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -0.7724    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -0.5569    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    0.0397   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    0.8995    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -0.1891   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    0.7913    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    0.4655    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -0.5193    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -1.8409    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.8756   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -1.1823    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    1.1087   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -0.2300   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    1.5403   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    1.2775    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    0.9965    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -1.2140   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    1.8235    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    1.3207    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283316

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.15
19 0.15
20 0.06
4 0.14
6 -0.29
7 -0.14
8 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00509DF40000000C

>  <PUBCHEM_MMFF94_ENERGY>
3.0342

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18333726918573876217
11062470 55 13262399959817306326
12932764 1 17968377827610321934
14325111 11 18411418384322348342
14390081 3 18343861104567959488
170605 34 18412544323464158362
190213 19 18060699472603826632
20211469 26 16950277386682073658
20651381 32 8142085364218003176
5460574 1 9943518613653755143

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.54
0.98
0.69
0.3
0.07
0.03
0.41
-0.87
-0.26
-0.06
-0.06
0
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.346

>  <PUBCHEM_SHAPE_VOLUME>
101.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
