17816
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.0013   -0.1250   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.8754    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.4609   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.6279   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.9047    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    0.9981   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    0.1478   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    0.5131    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.1135   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -0.5294    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -1.0865   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.2926   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.6887   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -0.2156    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.9768    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.8964    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    1.6790    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    1.3609   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201    1.0816   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.6005    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    0.2231    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    0.3684   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -0.7908   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305   -0.8050    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 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 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17816

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
6
22
24
29
31
7
35
8
34
28
19
23
16
17
37
5
26
38
18
9
21
30
4
36
15
27
14
10
2
12
33
20
3
25
11
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.3
2 -0.57
22 0.15
23 0.15
24 0.15
4 0.06
7 0.66
8 0.42
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000459800000006

>  <PUBCHEM_MMFF94_ENERGY>
10.1429

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413668006856685476
124424 183 18341607105461928405
12932764 1 18343298210348678380
14325111 11 17821729455138830422
14577589 140 18410290315620779167
18186145 218 16588018030898894172
190213 19 18187362138561087428
20279233 1 17918275342006732406
20645464 45 17989214750110214231
20645477 70 17987514823587595982
22485316 2 17894345579962344546
23402539 116 18261104172065982389
3248919 1 17749099023863779479

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.21
0.99
0.93
5.85
0.14
-0.03
0.79
0.18
-0.77
-0.11
-0.26
0
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.485

>  <PUBCHEM_SHAPE_VOLUME>
122.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
