61922
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.7449   -0.3738    0.9244 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    1.4635    0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.3208   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -1.2396   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    0.2506   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -0.7218    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.9420   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -0.8919   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    0.4981   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -2.0845    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -1.6557   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -1.2241    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -1.4554   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -0.1821    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    1.4176    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    1.7112   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    0.5426   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61922

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.57
3 0.06
4 0.23
5 0.45
6 0.06
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0000F1E20000000B

>  <PUBCHEM_MMFF94_ENERGY>
8.3182

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339643468078931435
16714656 1 18058732545064871180
20096714 4 17988070111102686446
20651381 22 17749954478480924042
21040471 1 17917698081275066974
23552449 11 13912610510356770550
24536 1 18265319634399504342
29004967 10 13623538930537276406
5084963 1 17846493729666655350

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.18
1.31
1
0.5
0.18
-0.03
0.44
0.72
0
-0.01
0.09
-0.17
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
240.392

>  <PUBCHEM_SHAPE_VOLUME>
97.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
