68346
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.2869   -1.8794   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.4113   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    1.7894    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    0.4701   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -0.6957    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    0.0422    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.2851    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.0009    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.2034    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    0.4158    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -0.0643   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    2.1410   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    1.7829    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    2.5443    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.5082   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.7997   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    1.1817   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -0.0269    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.2366    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -0.4568    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -0.1629   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.4762    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.3062    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.4012    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    0.9451   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -0.6680   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.5251   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  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  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68346

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.14
11 0.14
18 0.15
19 0.15
2 0.2
20 0.15
21 0.15
5 0.49
6 -0.29
7 -0.14
8 -0.28
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
3 2 3 4 hydrophobe
3 8 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00010AFA00000002

>  <PUBCHEM_MMFF94_ENERGY>
28.6193

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335138674366165562
11031198 65 18337403664314521559
11062470 55 17275105028728415336
12897270 3 14908183066186087977
12932764 1 17531516672185594587
14344429 50 18338243751043127320
14993402 34 18410852183458531142
15775835 57 18262241130759335237
16945 1 17968082119249142432
18511873 20 18260829310800882602
19422 9 13407067064117863288
207724 885 16877660154015648444
21028194 46 18187083979304443041
22344851 262 16774079587263245869
23235685 24 18334857212290142105
23402539 116 16917060032448069985
3286 77 18263363745374814665
5084963 1 17676765478440775675
528886 8 18341890783862331235

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.02
1.25
1.2
0.84
0.02
0.51
0.19
-0.62
-0.27
-0.12
0.21
0.14
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
421.275

>  <PUBCHEM_SHAPE_VOLUME>
136.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
