3734338
 OpenBabel05082101313D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.9919   -2.3794    0.1062 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.3461    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.5979    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -0.9392    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    1.4447    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    0.8251   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -1.1259   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.2580   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -0.0273   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    1.4892    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -0.2038    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    2.4530    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -0.0483   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.0237   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    1.6835   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -2.1168   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    2.1134   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -0.1722   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -3.3008    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3734338

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
12 0.15
16 0.15
17 0.15
18 0.15
19 0.18
2 -0.14
3 0.14
4 0.1
5 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 hydrophobe
6 2 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0038FB4200000002

>  <PUBCHEM_MMFF94_ENERGY>
20.5916

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11971633652961654361
12716758 59 18267871764528924312
12897270 3 18411135861384355500
14128692 85 17983571901554017718
16714656 1 18338801250524560572
16945 1 18411974788988359641
21040471 1 18411693275119599001
23235685 24 18408038537297708941
23552423 10 18264206915684197487
241688 4 17042039062134276026
2748010 2 17834102431395629391
5084963 1 18059016223217412424
528862 383 18190459363679090738

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.07
3.1
2.11
0.74
0.46
1.14
0.02
-0.86
0.52
0.51
-0.05
0.21
-0.06
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
374.678

>  <PUBCHEM_SHAPE_VOLUME>
113

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
