117477
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.3511   -0.1309   -0.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.4687    1.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    0.9418   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.2095   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -1.1238   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.2072    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.1268    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -0.9554    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    0.1359    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    1.0576   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    1.9037   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.0309   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    0.8674   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.5786   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -1.8422   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    1.6026    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.3990    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.0239    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -0.1070   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -0.8128    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.7003    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    0.6074    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -0.8062    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.2793    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.6037   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    1.9982   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117477

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
24
18
23
5
26
19
22
17
6
16
21
13
20
14
27
4
3
15
9
2
7
11
8
12
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 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>
0001CAE500000018

>  <PUBCHEM_MMFF94_ENERGY>
17.1212

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16515410650818627367
12897270 3 17060614512453703812
13024252 1 12180110016889737126
13549 16 10591774125614245777
14993402 34 17346590881574263597
15775835 57 18410573985394486060
16945 1 18131622400543253885
170605 34 18411140203685826038
19837323 101 17703793630093022766
20211469 26 11746926612286316824
20528008 55 13262683689820717596
20653085 51 17988654020660061980
20828058 34 18272653458877880964
21028194 46 18335424560485298764
21040471 1 16986854754267560215
22802520 49 16845575331107072876
23235685 24 18342738520133224248
369184 2 16950274100842292037
5084963 1 18188221887639249510

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.42
1.38
1.15
2.31
0.04
-0.01
-1.75
0.25
-0.08
-0.14
-0.19
0.17
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.182

>  <PUBCHEM_SHAPE_VOLUME>
123

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
