5462986
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.6837   -1.3366   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.0492   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    0.9421    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -1.4549    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    0.3615    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    0.5365   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.2287    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -0.1686    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    0.9405   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -0.0772   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    1.9318   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    1.0580    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -2.1541   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -1.8486   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.4688    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584    0.3819    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.3596   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536   -0.3372   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    0.5032   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835    0.2451    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    0.6960    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    1.8884    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    1.0536   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5462986

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
20 0.15
3 0.14
6 -0.29
7 -0.14
8 0.49
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00535BCA00000004

>  <PUBCHEM_MMFF94_ENERGY>
13.222

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15841836650889380076
10857977 72 14764342747654075219
11062470 55 18411419496761277384
12932764 1 18343024414789447153
14325111 11 18410856572603871212
190213 19 17632298982119808580
20201158 50 18334295357595735154
20645477 70 18269272374385695903
20711985 365 18049158865341051856
22485316 2 18410570674127356786
23552423 10 18335142046047381109
3248919 1 17385730217792862789
3312278 4 18341898493275782465

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.3
1.25
0.68
0.06
0.38
0.02
-0.2
-0.15
0.06
-0.01
-0.02
-0.02
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.284

>  <PUBCHEM_SHAPE_VOLUME>
114.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
