68316
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1316    0.4312    0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -1.3413   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -1.4213    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.4428   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -0.1147    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    0.3666    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.6513   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.5518    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    1.6857    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -0.4218   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    1.1589   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.0163   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -2.3494   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -1.7262    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -2.2149    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    0.5033    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    1.0359   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -1.2242    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    2.3259   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    2.2202    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    1.5341    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.6943   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    0.1892   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -1.3424   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    1.9889   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  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
M  END
>  <PUBCHEM_COMPOUND_CID>
68316

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 0.14
11 -0.01
16 0.15
17 0.15
18 0.15
2 0.18
25 0.15
3 0.14
4 -0.18
5 -0.29
6 -0.28
7 -0.15
8 -0.01
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00010ADC00000006

>  <PUBCHEM_MMFF94_ENERGY>
7.1765

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17167869655603262439
11127187 94 12391514208784862041
12932764 1 18333447634088586690
13764800 53 18186806880704351809
14390081 3 18408316683500496973
15775835 57 18410007758317486984
17834072 14 9655295887007764970
18186145 218 18202007629243067914
20281407 28 8502653718373022026
20645464 45 18408882949247921994
20653085 51 18272093820170028666
20711985 344 10951237504859152930
20828058 19 10953726816205635816
21028194 46 18334016090263869586
230 275 18341599404944120136
305870 269 18114446917048468610
3248919 1 17489582376971273486
369184 2 13839981101742813223
549884 4 17346588686254995448
81228 2 17830736813218444418

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.87
1.48
1.05
1.44
0.11
-0.09
2.49
0.01
0.42
0.03
-0.01
-0.04
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.726

>  <PUBCHEM_SHAPE_VOLUME>
133

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
